CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03891 (4187)

Formula C₂₉H₄₀N₆O₇

MW 584.67

InChIKey HGDUWJVGIGLVOH-QIOFXQQUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 83

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 13

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 3.98

logP 5.3756

PSA 175.99

MR 153.954

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.22724

PM7_Total_Energy_ev -7286.28478

PM7_Electronic_Energy_ev -68779.03084

PM7_Dipole_Debye 3.79818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 642.59

PM7_COSMO_Volue_cubic_ang 722.64

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -4.635

PM7_Electronigativity_ev 4.635

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 2.6418132070831284

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-[[[[(2~{S})-2-(benzyloxycarbonylamino)-4-methyl-pentanoyl]amino]carbamoylamino]carbamoyl]-3-methyl-butyl]carbamate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NNC(=O)NNC(=O)C(CC(C)C)NC(=O)OCc2ccccc2)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)NNC(=O)NNC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)NC(=O)OCc1ccccc1)C

InChI 1/C29H40N6O7/c1-19(2)15-23(30-28(39)41-17-21-11-7-5-8-12-21)25(36)32-34-27(38)35-33-26(37)24(16-20(3)4)31-29(40)42-18-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,30,39)(H,31,40)(H,32,36)(H,33,37)(H2,34,35,38)/f/h30-35H

InChI_3D 1S/C29H40N6O7/c1-19(2)15-23(30-28(39)41-17-21-11-7-5-8-12-21)25(36)32-34-27(38)35-33-26(37)24(16-20(3)4)31-29(40)42-18-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,30,39)(H,31,40)(H,32,36)(H,33,37)(H2,34,35,38)/t23-,24-/m0/s1

AuxInfo 1/1/N:18,19,20,21,1,2,3,4,5,6,7,8,9,10,24,25,22,23,28,29,11,12,26,27,13,14,15,16,17,34,35,30,31,32,33,36,37,38,39,40,41,42/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(28,29)(30,31)(32,33)(34,35)(36,37)(39,40)(41,42)/gE:(1,2)(3,4)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;s11;s12;;;s13s24;s14s25;s18s19s24;s20s21s25;s13;s14;s15s30;s15s31;s16s26;s17s27;d13;d14;d15;d16;d17;s16s22;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;/rC:;.857,16.5156,0;-.8675,.4975,0;.8675,.4975,0;.8541,15.5156,0;1.7216,17.0181,0;-.8675,1.5027,0;.8675,1.5027,0;1.7246,15.013,0;2.5921,16.5155,0;0,2.0104,0;2.5981,15.5104,0;2.5981,6.5104,0;5.1962,11.0104,0;3.4641,9.0104,0;.866,4.5104,0;4.3301,13.5104,0;-.134,7.2425,0;.232,8.6085,0;7.1962,13.0104,0;8.1962,12.0104,0;0,3.0104,0;3.4641,15.0104,0;1.232,6.8764,0;6.1962,12.0104,0;1.732,6.0104,0;5.1962,12.0104,0;.732,7.7425,0;7.1962,12.0104,0;2.5981,7.5104,0;4.3301,10.5104,0;3.4641,8.0104,0;4.3301,9.5104,0;.866,5.5104,0;5.1962,13.0104,0;3.4641,6.0104,0;6.0622,10.5104,0;2.5981,9.5104,0;1.7321,4.0104,0;3.4641,13.0104,0;0,4.0104,0;4.3301,14.5104,0;0,-.5,0;.424,16.7656,0;-1.3001,.2469,0;1.3001,.2469,0;.4207,15.2662,0;1.7209,17.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7232,14.513,0;3.0244,16.7668,0;.116,6.8094,0;-.384,7.6755,0;-.567,6.9925,0;.6651,8.8585,0;-.201,8.3585,0;-.018,9.0415,0;6.6962,13.0104,0;7.6962,13.0104,0;7.1962,13.5104,0;8.1962,12.5104,0;8.1962,11.5104,0;8.6962,12.0104,0;.5,3.0104,0;-.5,3.0104,0;3.2141,14.5774,0;3.7141,15.4434,0;.799,6.6264,0;1.6651,7.1264,0;6.1962,12.5104,0;6.1962,11.5104,0;1.982,5.5774,0;4.6962,12.0104,0;1.1651,7.9925,0;7.1962,11.5104,0;2.1651,7.7604,0;3.8971,10.7604,0;3.8971,7.7604,0;4.7631,9.2604,0;.433,5.7604,0;5.6292,13.2604,0;

Duplicates DB03891

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03891.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03891.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03891.sdf

Formula	C₂₉H₄₀N₆O₇
MW	584.67
InChIKey	HGDUWJVGIGLVOH-QIOFXQQUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	83
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	13
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	3.98
logP	5.3756
PSA	175.99
MR	153.954
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.22724
PM7_Total_Energy_ev	-7286.28478
PM7_Electronic_Energy_ev	-68779.03084
PM7_Dipole_Debye	3.79818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	642.59
PM7_COSMO_Volue_cubic_ang	722.64
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-4.635
PM7_Electronigativity_ev	4.635
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	2.6418132070831284
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[[[(2~{S})-2-(benzyloxycarbonylamino)-4-methyl-pentanoyl]amino]carbamoylamino]carbamoyl]-3-methyl-butyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NNC(=O)NNC(=O)C(CC(C)C)NC(=O)OCc2ccccc2)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)NNC(=O)NNC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)NC(=O)OCc1ccccc1)C
InChI	1/C29H40N6O7/c1-19(2)15-23(30-28(39)41-17-21-11-7-5-8-12-21)25(36)32-34-27(38)35-33-26(37)24(16-20(3)4)31-29(40)42-18-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,30,39)(H,31,40)(H,32,36)(H,33,37)(H2,34,35,38)/f/h30-35H
InChI_3D	1S/C29H40N6O7/c1-19(2)15-23(30-28(39)41-17-21-11-7-5-8-12-21)25(36)32-34-27(38)35-33-26(37)24(16-20(3)4)31-29(40)42-18-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,30,39)(H,31,40)(H,32,36)(H,33,37)(H2,34,35,38)/t23-,24-/m0/s1
AuxInfo	1/1/N:18,19,20,21,1,2,3,4,5,6,7,8,9,10,24,25,22,23,28,29,11,12,26,27,13,14,15,16,17,34,35,30,31,32,33,36,37,38,39,40,41,42/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(28,29)(30,31)(32,33)(34,35)(36,37)(39,40)(41,42)/gE:(1,2)(3,4)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;s11;s12;;;s13s24;s14s25;s18s19s24;s20s21s25;s13;s14;s15s30;s15s31;s16s26;s17s27;d13;d14;d15;d16;d17;s16s22;s17s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;/rC:;.857,16.5156,0;-.8675,.4975,0;.8675,.4975,0;.8541,15.5156,0;1.7216,17.0181,0;-.8675,1.5027,0;.8675,1.5027,0;1.7246,15.013,0;2.5921,16.5155,0;0,2.0104,0;2.5981,15.5104,0;2.5981,6.5104,0;5.1962,11.0104,0;3.4641,9.0104,0;.866,4.5104,0;4.3301,13.5104,0;-.134,7.2425,0;.232,8.6085,0;7.1962,13.0104,0;8.1962,12.0104,0;0,3.0104,0;3.4641,15.0104,0;1.232,6.8764,0;6.1962,12.0104,0;1.732,6.0104,0;5.1962,12.0104,0;.732,7.7425,0;7.1962,12.0104,0;2.5981,7.5104,0;4.3301,10.5104,0;3.4641,8.0104,0;4.3301,9.5104,0;.866,5.5104,0;5.1962,13.0104,0;3.4641,6.0104,0;6.0622,10.5104,0;2.5981,9.5104,0;1.7321,4.0104,0;3.4641,13.0104,0;0,4.0104,0;4.3301,14.5104,0;0,-.5,0;.424,16.7656,0;-1.3001,.2469,0;1.3001,.2469,0;.4207,15.2662,0;1.7209,17.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7232,14.513,0;3.0244,16.7668,0;.116,6.8094,0;-.384,7.6755,0;-.567,6.9925,0;.6651,8.8585,0;-.201,8.3585,0;-.018,9.0415,0;6.6962,13.0104,0;7.6962,13.0104,0;7.1962,13.5104,0;8.1962,12.5104,0;8.1962,11.5104,0;8.6962,12.0104,0;.5,3.0104,0;-.5,3.0104,0;3.2141,14.5774,0;3.7141,15.4434,0;.799,6.6264,0;1.6651,7.1264,0;6.1962,12.5104,0;6.1962,11.5104,0;1.982,5.5774,0;4.6962,12.0104,0;1.1651,7.9925,0;7.1962,11.5104,0;2.1651,7.7604,0;3.8971,10.7604,0;3.8971,7.7604,0;4.7631,9.2604,0;.433,5.7604,0;5.6292,13.2604,0;
Duplicates	DB03891
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03891.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03891.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03891.sdf