CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191645_p0 (105420)

Formula C₄₃H₅₇N₉O₁₁

MW 875.98

InChIKey QGFISQMZJLWFEE-DGVSHFOPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 63

Number_Rings 5

Number_Bonds 124

Rotat_Bonds 28

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 20

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -3.05

logP 1.635

PSA 317.96

MR 236.118

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -475.50929

PM7_Total_Energy_ev -10979.05648

PM7_Electronic_Energy_ev -151766.53337

PM7_Dipole_Debye 5.80299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.42

PM7_LUMO_Energy_ev -0.341

PM7_COSMO_Area_square_ang 711.51

PM7_COSMO_Volue_cubic_ang 1056.72

PM7_Electron_Affinity_ev 0.341

PM7_Ionization_Energy_ev 9.42

PM7_Energy_Gap_ev 9.079

PM7_Global_Hardness_ev 4.5395

PM7_Global_Softness_ev 0.22028857803722876

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -1.134875

PM7_Electrophilicity_ev 2.6235576880713736

OPENEYE_Name (2~{S})-2-[[(2~{S})-1-[(2~{S})-5-amino-2-[[(2~{S})-1-[(2~{S})-5-amino-2-[[(2~{S})-1-[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)NC(=O)C2CCCN2C(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCC(=O)N)NC(=O)C4CCCN4C(=O)C(Cc5ccc(cc5)O)N

Canonical_SMILES NC(=O)CC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)N

InChI 1/C43H57N9O11/c44-28(23-26-12-14-27(53)15-13-26)40(59)50-20-4-9-32(50)37(56)47-29(16-18-35(45)54)41(60)51-21-5-10-33(51)38(57)48-30(17-19-36(46)55)42(61)52-22-6-11-34(52)39(58)49-31(43(62)63)24-25-7-2-1-3-8-25/h1-3,7-8,12-15,28-34,53H,4-6,9-11,16-24,44H2,(H2,45,54)(H2,46,55)(H,47,56)(H,48,57)(H,49,58)(H,62,63)/f/h47-49,62H,45-46H2

InChI_3D 1S/C43H57N9O11/c44-28(23-26-12-14-27(53)15-13-26)40(59)50-20-4-9-32(50)37(56)47-29(16-18-35(45)54)41(60)51-21-5-10-33(51)38(57)48-30(17-19-36(46)55)42(61)52-22-6-11-34(52)39(58)49-31(43(62)63)24-25-7-2-1-3-8-25/h1-3,7-8,12-15,28-34,53H,4-6,9-11,16-24,44H2,(H2,45,54)(H2,46,55)(H,47,56)(H,48,57)(H,49,58)(H,62,63)/t28-,29-,30-,31-,32-,33-,34-/m0/s1

AuxInfo 1/1/N:1,2,3,22,23,24,4,5,25,26,27,6,7,8,9,38,39,36,37,28,29,30,34,35,10,11,12,40,41,42,43,31,32,33,19,20,13,14,15,16,17,18,21,49,47,48,50,51,52,44,45,46,62,59,60,53,54,55,56,57,58,61,63/E:(2,3)(7,8)(12,13)(14,15)(62,63)/F:1,2,3,22,23,24,4,5,25,26,27,6,7,8,9,38,39,36,37,28,29,30,34,35,10,11,12,40,41,42,43,31,32,33,19,20,13,14,15,16,17,18,21,49,47,48,50,51,52,44,45,46,62,59,60,53,54,55,56,57,58,63,61/E:(2,3)(7,8)(12,13)(14,15)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;;;;;s22;s23;s24;s22;s23;s24;s13s25;s14s26;s15s27;s11;s10;s19;s20;s36;s37;s16s34;s17s38;s18s39;s21s35;s16s28s31;s17s29s32;s18s30s33;s19;s20;s40;s13s41;s14s42;s15s43;d13;d14;d15;d16;d17;d18;d19;d20;d21;s12;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s47;s47;s48;s48;s49;s49;s50;s51;s52;s62;s63;/rC:12.6866,-6.2013,0;11.6916,-6.3019,0;13.1023,-5.2918,0;11.1064,-5.4846,0;12.5171,-4.4745,0;-2.0997,5.0387,0;-2.9649,3.5348,0;-2.971,5.5399,0;-3.8362,4.036,0;11.5162,-4.5667,0;-2.1011,4.0386,0;-3.8437,5.0412,0;2.2261,.5435,0;6.5515,.4086,0;8.7745,-2.2252,0;.4993,2.5426,0;4.8618,.3132,0;7.3192,-.887,0;5.174,3.46,0;10.5654,1.4501,0;11.1649,-2.3584,0;;4.6227,-2.2669,0;7.1485,-4.2127,0;1.0015,0,0;5.619,-2.1655,0;8.1451,-4.1138,0;-.3065,.9518,0;4.2213,-1.351,0;6.7495,-3.2958,0;1.3133,.9518,0;5.8328,-1.187,0;8.3614,-3.1359,0;-1.2343,3.54,0;10.934,-3.7537,0;4.7657,2.5472,0;9.7539,.8658,0;4.3573,1.6344,0;8.9423,.2816,0;-.3675,3.0413,0;3.949,.7215,0;8.1308,-.3027,0;10.3519,-2.9406,0;.5008,1.5426,0;4.9646,-.6815,0;7.4946,-2.6282,0;6.1687,3.5628,0;11.4772,1.0394,0;.1312,3.9081,0;3.0362,1.1299,0;7.5465,.5089,0;9.7697,-2.1275,0;2.3289,-.4512,0;5.9672,1.2202,0;8.1923,-1.4121,0;1.3645,3.0439,0;5.6719,.8996,0;6.4074,-.4763,0;4.5876,4.2701,0;10.4652,2.4451,0;11.0673,-1.3632,0;-4.7105,5.5398,0;12.0756,-2.7715,0;12.9777,-6.6079,0;11.4858,-6.7575,0;13.6,-5.2437,0;10.609,-5.5349,0;12.725,-4.0198,0;-1.6667,5.2887,0;-2.9634,3.0348,0;-2.9703,6.0399,0;-4.2681,3.7841,0;.0518,-.4973,0;-.4893,-.1031,0;4.7246,-2.7564,0;4.1464,-2.419,0;7.2491,-4.7024,0;6.6718,-4.3635,0;1.4904,-.1047,0;.9488,-.4972,0;6.116,-2.2201,0;5.617,-2.6655,0;8.6419,-4.1698,0;8.1418,-4.6138,0;-.7634,.7487,0;-.5571,1.3845,0;3.7874,-1.5993,0;3.9282,-.946,0;6.3149,-3.543,0;6.4574,-2.89,0;1.5638,1.3845,0;6.3076,-1.3439,0;8.8358,-3.294,0;-1.4836,3.1066,0;-.985,3.9733,0;10.5275,-4.0448,0;11.3406,-3.4626,0;4.3092,2.7514,0;5.2221,2.343,0;10.046,.4601,0;9.4617,1.2716,0;3.9009,1.8385,0;4.8138,1.4302,0;8.6502,.6874,0;9.2344,-.1242,0;-.6169,2.6079,0;3.7448,.2651,0;8.4229,-.7085,0;9.9453,-3.2317,0;6.4619,3.1578,0;6.3729,4.0193,0;11.5273,.542,0;11.883,1.3316,0;-.1195,4.3407,0;.6312,3.9088,0;2.9848,1.6272,0;7.7518,.9647,0;9.9762,-1.6722,0;-4.7112,6.0398,0;12.4822,-2.4804,0;

Duplicates ChEBI191645_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191645_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191645_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191645_p0.sdf

Formula	C₄₃H₅₇N₉O₁₁
MW	875.98
InChIKey	QGFISQMZJLWFEE-DGVSHFOPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	63
Number_Rings	5
Number_Bonds	124
Rotat_Bonds	28
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	20
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-3.05
logP	1.635
PSA	317.96
MR	236.118
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-475.50929
PM7_Total_Energy_ev	-10979.05648
PM7_Electronic_Energy_ev	-151766.53337
PM7_Dipole_Debye	5.80299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.42
PM7_LUMO_Energy_ev	-0.341
PM7_COSMO_Area_square_ang	711.51
PM7_COSMO_Volue_cubic_ang	1056.72
PM7_Electron_Affinity_ev	0.341
PM7_Ionization_Energy_ev	9.42
PM7_Energy_Gap_ev	9.079
PM7_Global_Hardness_ev	4.5395
PM7_Global_Softness_ev	0.22028857803722876
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-1.134875
PM7_Electrophilicity_ev	2.6235576880713736
OPENEYE_Name	(2~{S})-2-[[(2~{S})-1-[(2~{S})-5-amino-2-[[(2~{S})-1-[(2~{S})-5-amino-2-[[(2~{S})-1-[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NC(=O)C2CCCN2C(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCC(=O)N)NC(=O)C4CCCN4C(=O)C(Cc5ccc(cc5)O)N
Canonical_SMILES	NC(=O)CC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)N
InChI	1/C43H57N9O11/c44-28(23-26-12-14-27(53)15-13-26)40(59)50-20-4-9-32(50)37(56)47-29(16-18-35(45)54)41(60)51-21-5-10-33(51)38(57)48-30(17-19-36(46)55)42(61)52-22-6-11-34(52)39(58)49-31(43(62)63)24-25-7-2-1-3-8-25/h1-3,7-8,12-15,28-34,53H,4-6,9-11,16-24,44H2,(H2,45,54)(H2,46,55)(H,47,56)(H,48,57)(H,49,58)(H,62,63)/f/h47-49,62H,45-46H2
InChI_3D	1S/C43H57N9O11/c44-28(23-26-12-14-27(53)15-13-26)40(59)50-20-4-9-32(50)37(56)47-29(16-18-35(45)54)41(60)51-21-5-10-33(51)38(57)48-30(17-19-36(46)55)42(61)52-22-6-11-34(52)39(58)49-31(43(62)63)24-25-7-2-1-3-8-25/h1-3,7-8,12-15,28-34,53H,4-6,9-11,16-24,44H2,(H2,45,54)(H2,46,55)(H,47,56)(H,48,57)(H,49,58)(H,62,63)/t28-,29-,30-,31-,32-,33-,34-/m0/s1
AuxInfo	1/1/N:1,2,3,22,23,24,4,5,25,26,27,6,7,8,9,38,39,36,37,28,29,30,34,35,10,11,12,40,41,42,43,31,32,33,19,20,13,14,15,16,17,18,21,49,47,48,50,51,52,44,45,46,62,59,60,53,54,55,56,57,58,61,63/E:(2,3)(7,8)(12,13)(14,15)(62,63)/F:1,2,3,22,23,24,4,5,25,26,27,6,7,8,9,38,39,36,37,28,29,30,34,35,10,11,12,40,41,42,43,31,32,33,19,20,13,14,15,16,17,18,21,49,47,48,50,51,52,44,45,46,62,59,60,53,54,55,56,57,58,63,61/E:(2,3)(7,8)(12,13)(14,15)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;;;;;;s22;s23;s24;s22;s23;s24;s13s25;s14s26;s15s27;s11;s10;s19;s20;s36;s37;s16s34;s17s38;s18s39;s21s35;s16s28s31;s17s29s32;s18s30s33;s19;s20;s40;s13s41;s14s42;s15s43;d13;d14;d15;d16;d17;d18;d19;d20;d21;s12;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s47;s47;s48;s48;s49;s49;s50;s51;s52;s62;s63;/rC:12.6866,-6.2013,0;11.6916,-6.3019,0;13.1023,-5.2918,0;11.1064,-5.4846,0;12.5171,-4.4745,0;-2.0997,5.0387,0;-2.9649,3.5348,0;-2.971,5.5399,0;-3.8362,4.036,0;11.5162,-4.5667,0;-2.1011,4.0386,0;-3.8437,5.0412,0;2.2261,.5435,0;6.5515,.4086,0;8.7745,-2.2252,0;.4993,2.5426,0;4.8618,.3132,0;7.3192,-.887,0;5.174,3.46,0;10.5654,1.4501,0;11.1649,-2.3584,0;;4.6227,-2.2669,0;7.1485,-4.2127,0;1.0015,0,0;5.619,-2.1655,0;8.1451,-4.1138,0;-.3065,.9518,0;4.2213,-1.351,0;6.7495,-3.2958,0;1.3133,.9518,0;5.8328,-1.187,0;8.3614,-3.1359,0;-1.2343,3.54,0;10.934,-3.7537,0;4.7657,2.5472,0;9.7539,.8658,0;4.3573,1.6344,0;8.9423,.2816,0;-.3675,3.0413,0;3.949,.7215,0;8.1308,-.3027,0;10.3519,-2.9406,0;.5008,1.5426,0;4.9646,-.6815,0;7.4946,-2.6282,0;6.1687,3.5628,0;11.4772,1.0394,0;.1312,3.9081,0;3.0362,1.1299,0;7.5465,.5089,0;9.7697,-2.1275,0;2.3289,-.4512,0;5.9672,1.2202,0;8.1923,-1.4121,0;1.3645,3.0439,0;5.6719,.8996,0;6.4074,-.4763,0;4.5876,4.2701,0;10.4652,2.4451,0;11.0673,-1.3632,0;-4.7105,5.5398,0;12.0756,-2.7715,0;12.9777,-6.6079,0;11.4858,-6.7575,0;13.6,-5.2437,0;10.609,-5.5349,0;12.725,-4.0198,0;-1.6667,5.2887,0;-2.9634,3.0348,0;-2.9703,6.0399,0;-4.2681,3.7841,0;.0518,-.4973,0;-.4893,-.1031,0;4.7246,-2.7564,0;4.1464,-2.419,0;7.2491,-4.7024,0;6.6718,-4.3635,0;1.4904,-.1047,0;.9488,-.4972,0;6.116,-2.2201,0;5.617,-2.6655,0;8.6419,-4.1698,0;8.1418,-4.6138,0;-.7634,.7487,0;-.5571,1.3845,0;3.7874,-1.5993,0;3.9282,-.946,0;6.3149,-3.543,0;6.4574,-2.89,0;1.5638,1.3845,0;6.3076,-1.3439,0;8.8358,-3.294,0;-1.4836,3.1066,0;-.985,3.9733,0;10.5275,-4.0448,0;11.3406,-3.4626,0;4.3092,2.7514,0;5.2221,2.343,0;10.046,.4601,0;9.4617,1.2716,0;3.9009,1.8385,0;4.8138,1.4302,0;8.6502,.6874,0;9.2344,-.1242,0;-.6169,2.6079,0;3.7448,.2651,0;8.4229,-.7085,0;9.9453,-3.2317,0;6.4619,3.1578,0;6.3729,4.0193,0;11.5273,.542,0;11.883,1.3316,0;-.1195,4.3407,0;.6312,3.9088,0;2.9848,1.6272,0;7.7518,.9647,0;9.9762,-1.6722,0;-4.7112,6.0398,0;12.4822,-2.4804,0;
Duplicates	ChEBI191645_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191645_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191645_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191645_p0.sdf