CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12613_p0 (10385)

Formula C₃₆H₆₀N₁₀O₁₂

MW 824.93

InChIKey DWLTUUXCVGVRAV-PHSWBXIBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 58

Number_Rings 2

Number_Bonds 119

Rotat_Bonds 31

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 22

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -4.38

logP -0.4093

PSA 355.85

MR 211.424

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -617.5548

PM7_Total_Energy_ev -10643.24975

PM7_Electronic_Energy_ev -144731.67426

PM7_Dipole_Debye 8.66983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.717

PM7_LUMO_Energy_ev 0.373

PM7_COSMO_Area_square_ang 660.12

PM7_COSMO_Volue_cubic_ang 1002.89

PM7_Electron_Affinity_ev -0.373

PM7_Ionization_Energy_ev 9.717

PM7_Energy_Gap_ev 10.09

PM7_Global_Hardness_ev 5.045

PM7_Global_Softness_ev 0.19821605550049554

PM7_Chemical_Potential_ev -4.672

PM7_Electronigativity_ev 4.672

PM7_Back_Donation_Energy_ev -1.26125

PM7_Electrophilicity_ev 2.163288800792864

OPENEYE_Name (2~{S})-5-amino-2-[[(2~{S})-1-[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2,4-diamino-4-oxo-butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoic acid

SMILES C(=O)(C1CCCN1C(=O)C(C)NC(=O)C(CC(=O)N)N)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)O)CCC(=O)N)C(C)CC)CO)C(C)C

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

InChI 1/C36H60N10O12/c1-6-18(4)28(35(56)46-14-8-9-23(46)31(52)41-21(36(57)58)11-12-25(38)48)44-30(51)22(16-47)42-33(54)27(17(2)3)43-32(53)24-10-7-13-45(24)34(55)19(5)40-29(50)20(37)15-26(39)49/h17-24,27-28,47H,6-16,37H2,1-5H3,(H2,38,48)(H2,39,49)(H,40,50)(H,41,52)(H,42,54)(H,43,53)(H,44,51)(H,57,58)/f/h40-44,57H,38-39H2

InChI_3D 1S/C36H60N10O12/c1-6-18(4)28(35(56)46-14-8-9-23(46)31(52)41-21(36(57)58)11-12-25(38)48)44-30(51)22(16-47)42-33(54)27(17(2)3)43-32(53)24-10-7-13-45(24)34(55)19(5)40-29(50)20(37)15-26(39)49/h17-24,27-28,47H,6-16,37H2,1-5H3,(H2,38,48)(H2,39,49)(H,40,50)(H,41,52)(H,42,54)(H,43,53)(H,44,51)(H,57,58)/t18-,19-,20-,21-,22-,23-,24-,27-,28-/m0/s1

AuxInfo 1/1/N:19,21,22,23,20,26,11,12,14,13,27,24,15,16,25,28,35,36,29,31,34,32,18,17,5,6,33,30,7,8,2,1,9,3,4,10,41,39,40,44,43,46,42,45,37,38,58,51,52,53,54,48,47,55,49,50,56,57/E:(2,3)(57,58)/F:19,21,22,23,20,26,11,12,14,13,27,24,15,16,25,28,35,36,29,31,34,32,18,17,5,6,33,30,7,8,2,1,9,3,4,10,41,39,40,44,43,46,42,45,37,38,58,51,52,53,54,48,47,55,49,50,57,56/E:(2,3)/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s12;s11;s12;s1s13;s2s14;;;;;;s5;s6;s19;s24;;s3s20;s4;s7s25;s8s28;s9;s10s27;s21s22s33;s23s26s30;s3s15s17;s4s16s18;s5;s6;s31;s1s33;s2s34;s7s29;s8s30;s9s32;d1;d2;d3;d4;d5;d6;d7;d8;d9;d10;s10;s28;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s57;s58;/rC:2.2261,.5435,0;8.7243,1.6292,0;.4993,2.5426,0;7.3899,.1704,0;7.6829,5.6431,0;-.1421,7.3718,0;1.3619,4.776,0;5.966,.6606,0;3.6501,.0533,0;10.2472,3.7927,0;;10.716,.0083,0;1.0015,0,0;10.6146,1.0047,0;-.3065,.9518,0;9.8002,-.393,0;1.3133,.9518,0;9.6361,1.2185,0;5.7566,-3.4809,0;2.2298,3.5452,0;3.7463,-2.1807,0;2.4251,-2.6852,0;7.4861,-2.0636,0;8.2671,4.8315,0;.3592,6.5065,0;6.1649,-2.5681,0;8.8514,4.02,0;4.1403,1.4772,0;1.3645,3.0439,0;6.9816,-.7424,0;.8606,5.6412,0;5.0531,1.0689,0;3.2418,-.8596,0;9.4357,3.2084,0;2.8334,-1.7724,0;6.5733,-1.6553,0;.5008,1.5426,0;9.1306,.3503,0;8.0935,6.5548,0;-1.1421,7.3702,0;1.7258,6.1426,0;2.3289,-.4512,0;8.6241,2.6241,0;.8632,3.9092,0;6.0688,-.3341,0;4.6448,.1561,0;3.0362,1.1299,0;7.9128,1.0449,0;-.3675,3.0413,0;6.8035,.9804,0;6.6879,5.5428,0;.3566,8.2385,0;2.3619,4.7775,0;6.776,1.247,0;3.0637,.8633,0;10.147,4.7876,0;11.159,3.382,0;3.2274,1.8856,0;.0518,-.4973,0;-.4893,-.1031,0;11.2055,.1102,0;10.8682,-.468,0;1.4904,-.1047,0;.9488,-.4972,0;10.6693,1.5017,0;11.1146,1.0026,0;-.7634,.7487,0;-.5571,1.3845,0;10.0485,-.827,0;9.3951,-.6862,0;1.5638,1.3845,0;9.793,1.6932,0;6.213,-3.6851,0;5.3002,-3.2768,0;5.5525,-3.9374,0;1.9791,3.9779,0;2.4805,3.1126,0;2.6624,3.7959,0;3.5421,-2.6371,0;3.9504,-1.7243,0;4.2027,-2.3849,0;2.8815,-2.8894,0;1.9687,-2.4811,0;2.221,-3.1416,0;7.6903,-1.6072,0;7.2819,-2.52,0;7.9425,-2.2678,0;7.8614,4.5394,0;8.6729,5.1236,0;-.0734,6.2558,0;.7919,6.7572,0;6.6214,-2.7723,0;5.7085,-2.3639,0;9.2572,4.3121,0;8.4456,3.7278,0;4.3444,1.9337,0;3.9361,1.0208,0;1.6152,2.6113,0;7.438,-.9466,0;.4279,5.3906,0;5.2573,1.5253,0;3.6982,-1.0637,0;9.7278,2.8026,0;2.377,-1.5682,0;6.1169,-1.4511,0;8.591,6.6049,0;7.8014,6.9606,0;-1.3914,6.9368,0;-1.3927,7.8029,0;1.7251,6.6426,0;2.1592,5.8932,0;1.9239,-.7444,0;8.1682,2.8295,0;.3632,3.9084,0;5.6637,-.6273,0;4.938,-.2489,0;11.2091,2.8845,0;3.176,2.3829,0;

Duplicates DB12613_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12613_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12613_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12613_p0.sdf

Formula	C₃₆H₆₀N₁₀O₁₂
MW	824.93
InChIKey	DWLTUUXCVGVRAV-PHSWBXIBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	58
Number_Rings	2
Number_Bonds	119
Rotat_Bonds	31
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	22
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-4.38
logP	-0.4093
PSA	355.85
MR	211.424
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-617.5548
PM7_Total_Energy_ev	-10643.24975
PM7_Electronic_Energy_ev	-144731.67426
PM7_Dipole_Debye	8.66983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.717
PM7_LUMO_Energy_ev	0.373
PM7_COSMO_Area_square_ang	660.12
PM7_COSMO_Volue_cubic_ang	1002.89
PM7_Electron_Affinity_ev	-0.373
PM7_Ionization_Energy_ev	9.717
PM7_Energy_Gap_ev	10.09
PM7_Global_Hardness_ev	5.045
PM7_Global_Softness_ev	0.19821605550049554
PM7_Chemical_Potential_ev	-4.672
PM7_Electronigativity_ev	4.672
PM7_Back_Donation_Energy_ev	-1.26125
PM7_Electrophilicity_ev	2.163288800792864
OPENEYE_Name	(2~{S})-5-amino-2-[[(2~{S})-1-[(2~{S},3~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(2~{S})-2,4-diamino-4-oxo-butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(C1CCCN1C(=O)C(C)NC(=O)C(CC(=O)N)N)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)O)CCC(=O)N)C(C)CC)CO)C(C)C
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCC(=O)N)[C@H](CC)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)N)N)C
InChI	1/C36H60N10O12/c1-6-18(4)28(35(56)46-14-8-9-23(46)31(52)41-21(36(57)58)11-12-25(38)48)44-30(51)22(16-47)42-33(54)27(17(2)3)43-32(53)24-10-7-13-45(24)34(55)19(5)40-29(50)20(37)15-26(39)49/h17-24,27-28,47H,6-16,37H2,1-5H3,(H2,38,48)(H2,39,49)(H,40,50)(H,41,52)(H,42,54)(H,43,53)(H,44,51)(H,57,58)/f/h40-44,57H,38-39H2
InChI_3D	1S/C36H60N10O12/c1-6-18(4)28(35(56)46-14-8-9-23(46)31(52)41-21(36(57)58)11-12-25(38)48)44-30(51)22(16-47)42-33(54)27(17(2)3)43-32(53)24-10-7-13-45(24)34(55)19(5)40-29(50)20(37)15-26(39)49/h17-24,27-28,47H,6-16,37H2,1-5H3,(H2,38,48)(H2,39,49)(H,40,50)(H,41,52)(H,42,54)(H,43,53)(H,44,51)(H,57,58)/t18-,19-,20-,21-,22-,23-,24-,27-,28-/m0/s1
AuxInfo	1/1/N:19,21,22,23,20,26,11,12,14,13,27,24,15,16,25,28,35,36,29,31,34,32,18,17,5,6,33,30,7,8,2,1,9,3,4,10,41,39,40,44,43,46,42,45,37,38,58,51,52,53,54,48,47,55,49,50,56,57/E:(2,3)(57,58)/F:19,21,22,23,20,26,11,12,14,13,27,24,15,16,25,28,35,36,29,31,34,32,18,17,5,6,33,30,7,8,2,1,9,3,4,10,41,39,40,44,43,46,42,45,37,38,58,51,52,53,54,48,47,55,49,50,57,56/E:(2,3)/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s12;s11;s12;s1s13;s2s14;;;;;;s5;s6;s19;s24;;s3s20;s4;s7s25;s8s28;s9;s10s27;s21s22s33;s23s26s30;s3s15s17;s4s16s18;s5;s6;s31;s1s33;s2s34;s7s29;s8s30;s9s32;d1;d2;d3;d4;d5;d6;d7;d8;d9;d10;s10;s28;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s39;s39;s40;s40;s41;s41;s42;s43;s44;s45;s46;s57;s58;/rC:2.2261,.5435,0;8.7243,1.6292,0;.4993,2.5426,0;7.3899,.1704,0;7.6829,5.6431,0;-.1421,7.3718,0;1.3619,4.776,0;5.966,.6606,0;3.6501,.0533,0;10.2472,3.7927,0;;10.716,.0083,0;1.0015,0,0;10.6146,1.0047,0;-.3065,.9518,0;9.8002,-.393,0;1.3133,.9518,0;9.6361,1.2185,0;5.7566,-3.4809,0;2.2298,3.5452,0;3.7463,-2.1807,0;2.4251,-2.6852,0;7.4861,-2.0636,0;8.2671,4.8315,0;.3592,6.5065,0;6.1649,-2.5681,0;8.8514,4.02,0;4.1403,1.4772,0;1.3645,3.0439,0;6.9816,-.7424,0;.8606,5.6412,0;5.0531,1.0689,0;3.2418,-.8596,0;9.4357,3.2084,0;2.8334,-1.7724,0;6.5733,-1.6553,0;.5008,1.5426,0;9.1306,.3503,0;8.0935,6.5548,0;-1.1421,7.3702,0;1.7258,6.1426,0;2.3289,-.4512,0;8.6241,2.6241,0;.8632,3.9092,0;6.0688,-.3341,0;4.6448,.1561,0;3.0362,1.1299,0;7.9128,1.0449,0;-.3675,3.0413,0;6.8035,.9804,0;6.6879,5.5428,0;.3566,8.2385,0;2.3619,4.7775,0;6.776,1.247,0;3.0637,.8633,0;10.147,4.7876,0;11.159,3.382,0;3.2274,1.8856,0;.0518,-.4973,0;-.4893,-.1031,0;11.2055,.1102,0;10.8682,-.468,0;1.4904,-.1047,0;.9488,-.4972,0;10.6693,1.5017,0;11.1146,1.0026,0;-.7634,.7487,0;-.5571,1.3845,0;10.0485,-.827,0;9.3951,-.6862,0;1.5638,1.3845,0;9.793,1.6932,0;6.213,-3.6851,0;5.3002,-3.2768,0;5.5525,-3.9374,0;1.9791,3.9779,0;2.4805,3.1126,0;2.6624,3.7959,0;3.5421,-2.6371,0;3.9504,-1.7243,0;4.2027,-2.3849,0;2.8815,-2.8894,0;1.9687,-2.4811,0;2.221,-3.1416,0;7.6903,-1.6072,0;7.2819,-2.52,0;7.9425,-2.2678,0;7.8614,4.5394,0;8.6729,5.1236,0;-.0734,6.2558,0;.7919,6.7572,0;6.6214,-2.7723,0;5.7085,-2.3639,0;9.2572,4.3121,0;8.4456,3.7278,0;4.3444,1.9337,0;3.9361,1.0208,0;1.6152,2.6113,0;7.438,-.9466,0;.4279,5.3906,0;5.2573,1.5253,0;3.6982,-1.0637,0;9.7278,2.8026,0;2.377,-1.5682,0;6.1169,-1.4511,0;8.591,6.6049,0;7.8014,6.9606,0;-1.3914,6.9368,0;-1.3927,7.8029,0;1.7251,6.6426,0;2.1592,5.8932,0;1.9239,-.7444,0;8.1682,2.8295,0;.3632,3.9084,0;5.6637,-.6273,0;4.938,-.2489,0;11.2091,2.8845,0;3.176,2.3829,0;
Duplicates	DB12613_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12613_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12613_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12613_p0.sdf