CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102067 (2232)

Formula C₂₇H₄₅N₅O₉

MW 583.68

InChIKey IHZXHMWSUVZESS-NTUOTMTBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 41

Number_Rings 1

Number_Bonds 86

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -0.26

logP 1.5011

PSA 211.31

MR 152.09

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -456.22746

PM7_Total_Energy_ev -7516.68374

PM7_Electronic_Energy_ev -79232.48521

PM7_Dipole_Debye 3.25154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.354

PM7_LUMO_Energy_ev 0.259

PM7_COSMO_Area_square_ang 574.55

PM7_COSMO_Volue_cubic_ang 731.1

PM7_Electron_Affinity_ev -0.259

PM7_Ionization_Energy_ev 9.354

PM7_Energy_Gap_ev 9.613

PM7_Global_Hardness_ev 4.8065

PM7_Global_Softness_ev 0.2080515967960054

PM7_Chemical_Potential_ev -4.5475

PM7_Electronigativity_ev 4.5475

PM7_Back_Donation_Energy_ev -1.201625

PM7_Electrophilicity_ev 2.1512281545823364

OPENEYE_Name (3~{S})-4-[[(1~{S})-1-carboxyethyl]amino]-3-[[(2~{S})-2-[[(2~{S})-2-(2-ethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]-4-oxo-butanoic acid

SMILES C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)O)C)CC(=O)O)NC(=O)C(C(C)(C)C)NC(=O)C(CC)CC)N1CCCC1

Canonical_SMILES CCC(C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CC(=O)O)CC(=O)N1CCCC1)CC

InChI 1/C27H45N5O9/c1-7-16(8-2)22(36)31-21(27(4,5)6)25(39)30-17(13-19(33)32-11-9-10-12-32)24(38)29-18(14-20(34)35)23(37)28-15(3)26(40)41/h15-18,21H,7-14H2,1-6H3,(H,28,37)(H,29,38)(H,30,39)(H,31,36)(H,34,35)(H,40,41)/f/h28-31,34,40H

InChI_3D 1S/C27H45N5O9/c1-7-16(8-2)22(36)31-21(27(4,5)6)25(39)30-17(13-19(33)32-11-9-10-12-32)24(38)29-18(14-20(34)35)23(37)28-15(3)26(40)41/h15-18,21H,7-14H2,1-6H3,(H,28,37)(H,29,38)(H,30,39)(H,31,36)(H,34,35)(H,40,41)/t15-,17-,18-,21+/m0/s1

AuxInfo 1/1/N:12,13,14,15,16,17,20,21,8,9,10,11,18,19,26,22,23,25,1,6,24,2,5,3,4,7,27,32,31,30,29,28,33,38,40,34,37,35,36,39,41/E:(1,2)(4,5,6)(7,8)(9,10)(11,12)(34,35)(40,41)/F:12,13,14,15,16,17,20,21,8,9,10,11,18,19,26,22,23,25,1,6,24,2,5,3,4,7,27,32,31,30,29,28,33,40,38,34,37,35,36,41,39/E:(1,2)(4,5,6)(7,8)(9,10)(11,12)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;;;;;;;s1;s6;s12;s13;s2s20s21;s3s18;s4;s5s19;s7s14;s15s16s17s24;s1s10s11;s2s24;s4s23;s3s25;s5s26;d1;d2;d3;d4;d5;d6;d7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s29;s30;s31;s32;s40;s41;/rC:.4993,2.5426,0;-4.1,3.3035,0;-2.1011,4.0386,0;-2.733,2.6716,0;-.736,4.6747,0;-2.24,7.2705,0;1.6294,5.0443,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-6.3322,3.4341,0;-5.3349,5.1677,0;1.2613,6.4098,0;-4.229,.0713,0;-2.8635,.4394,0;-4.5971,1.4367,0;-.3675,3.0413,0;-1.7387,6.4052,0;-5.4654,2.9354,0;-4.4681,4.669,0;-4.9668,3.8022,0;-1.2343,3.54,0;-3.2317,1.8048,0;-1.2374,5.5399,0;.7626,5.543,0;-3.7303,.9381,0;.5008,1.5426,0;-4.0984,2.3035,0;-1.733,2.6732,0;-2.1026,5.0386,0;.264,4.6762,0;1.3645,3.0439,0;-3.2347,3.8048,0;-2.9664,3.5373,0;-3.2343,3.5369,0;-1.2347,3.8079,0;-1.7413,8.1373,0;2.4947,5.5457,0;-3.24,7.2689,0;1.631,4.0443,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-6.5816,3.0007,0;-6.0829,3.8675,0;-6.7656,3.6834,0;-5.0855,5.6011,0;-5.5842,4.7343,0;-5.7683,5.417,0;1.6947,6.1605,0;.8279,6.6591,0;1.5106,6.8432,0;-4.6624,.3206,0;-3.7956,-.1781,0;-4.4783,-.3621,0;-3.1129,.006,0;-2.6142,.8728,0;-2.4301,.19,0;-4.8465,1.0033,0;-4.3478,1.8701,0;-5.0305,1.6861,0;-.6169,2.6079,0;-.1182,3.4747,0;-1.3061,6.6559,0;-2.1713,6.1545,0;-5.7148,2.502,0;-5.032,2.6861,0;-4.0347,4.4196,0;-4.2187,5.1024,0;-5.4002,4.0515,0;-.985,3.9733,0;-2.7983,1.5555,0;-.8047,5.7906,0;.3292,5.7923,0;-4.5311,2.0529,0;-1.4823,2.2405,0;-2.536,5.288,0;.5146,4.2436,0;-3.4907,7.7016,0;2.0643,3.795,0;

Duplicates CHEMBL102067

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102067.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102067.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102067.sdf

Formula	C₂₇H₄₅N₅O₉
MW	583.68
InChIKey	IHZXHMWSUVZESS-NTUOTMTBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	41
Number_Rings	1
Number_Bonds	86
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-0.26
logP	1.5011
PSA	211.31
MR	152.09
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-456.22746
PM7_Total_Energy_ev	-7516.68374
PM7_Electronic_Energy_ev	-79232.48521
PM7_Dipole_Debye	3.25154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.354
PM7_LUMO_Energy_ev	0.259
PM7_COSMO_Area_square_ang	574.55
PM7_COSMO_Volue_cubic_ang	731.1
PM7_Electron_Affinity_ev	-0.259
PM7_Ionization_Energy_ev	9.354
PM7_Energy_Gap_ev	9.613
PM7_Global_Hardness_ev	4.8065
PM7_Global_Softness_ev	0.2080515967960054
PM7_Chemical_Potential_ev	-4.5475
PM7_Electronigativity_ev	4.5475
PM7_Back_Donation_Energy_ev	-1.201625
PM7_Electrophilicity_ev	2.1512281545823364
OPENEYE_Name	(3~{S})-4-[[(1~{S})-1-carboxyethyl]amino]-3-[[(2~{S})-2-[[(2~{S})-2-(2-ethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]-4-oxo-butanoic acid
SMILES	C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)O)C)CC(=O)O)NC(=O)C(C(C)(C)C)NC(=O)C(CC)CC)N1CCCC1
Canonical_SMILES	CCC(C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CC(=O)O)CC(=O)N1CCCC1)CC
InChI	1/C27H45N5O9/c1-7-16(8-2)22(36)31-21(27(4,5)6)25(39)30-17(13-19(33)32-11-9-10-12-32)24(38)29-18(14-20(34)35)23(37)28-15(3)26(40)41/h15-18,21H,7-14H2,1-6H3,(H,28,37)(H,29,38)(H,30,39)(H,31,36)(H,34,35)(H,40,41)/f/h28-31,34,40H
InChI_3D	1S/C27H45N5O9/c1-7-16(8-2)22(36)31-21(27(4,5)6)25(39)30-17(13-19(33)32-11-9-10-12-32)24(38)29-18(14-20(34)35)23(37)28-15(3)26(40)41/h15-18,21H,7-14H2,1-6H3,(H,28,37)(H,29,38)(H,30,39)(H,31,36)(H,34,35)(H,40,41)/t15-,17-,18-,21+/m0/s1
AuxInfo	1/1/N:12,13,14,15,16,17,20,21,8,9,10,11,18,19,26,22,23,25,1,6,24,2,5,3,4,7,27,32,31,30,29,28,33,38,40,34,37,35,36,39,41/E:(1,2)(4,5,6)(7,8)(9,10)(11,12)(34,35)(40,41)/F:12,13,14,15,16,17,20,21,8,9,10,11,18,19,26,22,23,25,1,6,24,2,5,3,4,7,27,32,31,30,29,28,33,40,38,34,37,35,36,41,39/E:(1,2)(4,5,6)(7,8)(9,10)(11,12)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;;;;;;;s1;s6;s12;s13;s2s20s21;s3s18;s4;s5s19;s7s14;s15s16s17s24;s1s10s11;s2s24;s4s23;s3s25;s5s26;d1;d2;d3;d4;d5;d6;d7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s29;s30;s31;s32;s40;s41;/rC:.4993,2.5426,0;-4.1,3.3035,0;-2.1011,4.0386,0;-2.733,2.6716,0;-.736,4.6747,0;-2.24,7.2705,0;1.6294,5.0443,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-6.3322,3.4341,0;-5.3349,5.1677,0;1.2613,6.4098,0;-4.229,.0713,0;-2.8635,.4394,0;-4.5971,1.4367,0;-.3675,3.0413,0;-1.7387,6.4052,0;-5.4654,2.9354,0;-4.4681,4.669,0;-4.9668,3.8022,0;-1.2343,3.54,0;-3.2317,1.8048,0;-1.2374,5.5399,0;.7626,5.543,0;-3.7303,.9381,0;.5008,1.5426,0;-4.0984,2.3035,0;-1.733,2.6732,0;-2.1026,5.0386,0;.264,4.6762,0;1.3645,3.0439,0;-3.2347,3.8048,0;-2.9664,3.5373,0;-3.2343,3.5369,0;-1.2347,3.8079,0;-1.7413,8.1373,0;2.4947,5.5457,0;-3.24,7.2689,0;1.631,4.0443,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-6.5816,3.0007,0;-6.0829,3.8675,0;-6.7656,3.6834,0;-5.0855,5.6011,0;-5.5842,4.7343,0;-5.7683,5.417,0;1.6947,6.1605,0;.8279,6.6591,0;1.5106,6.8432,0;-4.6624,.3206,0;-3.7956,-.1781,0;-4.4783,-.3621,0;-3.1129,.006,0;-2.6142,.8728,0;-2.4301,.19,0;-4.8465,1.0033,0;-4.3478,1.8701,0;-5.0305,1.6861,0;-.6169,2.6079,0;-.1182,3.4747,0;-1.3061,6.6559,0;-2.1713,6.1545,0;-5.7148,2.502,0;-5.032,2.6861,0;-4.0347,4.4196,0;-4.2187,5.1024,0;-5.4002,4.0515,0;-.985,3.9733,0;-2.7983,1.5555,0;-.8047,5.7906,0;.3292,5.7923,0;-4.5311,2.0529,0;-1.4823,2.2405,0;-2.536,5.288,0;.5146,4.2436,0;-3.4907,7.7016,0;2.0643,3.795,0;
Duplicates	CHEMBL102067
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102067.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102067.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102067.sdf