CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105934 (6196)

Formula C₂₀H₁₉N₅O₄

MW 393.4

InChIKey OORKISXHRJDTFL-LDTSXMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.03

logP 2.2356

PSA 136.21

MR 111.779

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.14407

PM7_Total_Energy_ev -4825.43551

PM7_Electronic_Energy_ev -37414.29673

PM7_Dipole_Debye 2.93793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -0.562

PM7_COSMO_Area_square_ang 397.72

PM7_COSMO_Volue_cubic_ang 441.21

PM7_Electron_Affinity_ev 0.562

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 8.405

PM7_Global_Hardness_ev 4.2025

PM7_Global_Softness_ev 0.2379535990481856

PM7_Chemical_Potential_ev -4.7645

PM7_Electronigativity_ev 4.7645

PM7_Back_Donation_Energy_ev -1.050625

PM7_Electrophilicity_ev 2.7008281082688876

OPENEYE_Name 2-[(2~{S})-7-(1~{H}-benzimidazol-2-ylmethylcarbamoyl)-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid

SMILES c1ccc2c(c1)nc([nH]2)CNC(=O)c3ccc4c(c3)CNC(=O)C(N4)CC(=O)O

Canonical_SMILES OC(=O)C[C@@H]1Nc2ccc(cc2CNC1=O)C(=O)NCc1nc2c([nH]1)cccc2

InChI 1/C20H19N5O4/c26-18(27)8-16-20(29)21-9-12-7-11(5-6-13(12)23-16)19(28)22-10-17-24-14-3-1-2-4-15(14)25-17/h1-7,16,23H,8-10H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)/f/h21-22,24,26H

InChI_3D 1S/C20H19N5O4/c26-18(27)8-16-20(29)21-9-12-7-11(5-6-13(12)23-16)19(28)22-10-17-24-14-3-1-2-4-15(14)25-17/h1-7,16,23H,8-10H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)/t16-/m0/s1

AuxInfo 1/1/N:1,2,4,5,3,6,7,20,17,19,8,9,12,10,11,18,13,16,15,14,24,25,23,21,22,28,29,27,26/E:(1,2)(3,4)(14,15)(24,25)(26,27)/F:2,1,5,4,3,6,7,20,17,19,8,9,12,11,10,18,13,16,15,14,24,25,23,22,21,29,28,27,26/rA:48cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;s7;d4;d5s10;s6d9;;;s8;;s9;s14;s13;s16s18;s10d13;s11s13;s12s18;s14s17;s15s19;d14;d15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s19;s19;s20;s20;s22;s23;s24;s25;s29;/rC:-4.0009,-5.6491,0;-4.6906,-4.917,0;-.2322,.9784,0;-3.0277,-5.4163,0;-4.407,-3.9521,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;-2.7364,-4.4596,0;-3.427,-3.7266,0;1.4584,1.3796,0;-1.9536,-3.0304,0;3.7246,1.4039,0;-.7278,-.6857,0;5.5513,3.4025,0;2.6022,-.0243,0;3.0873,2.1814,0;-1.2257,-2.3447,0;4.6553,2.9585,0;-1.8258,-4.0294,0;-2.9431,-2.8434,0;2.0794,2.1743,0;3.5069,.4226,0;-.4979,-1.6589,0;4.6973,1.6359,0;-1.6856,-.3983,0;6.3839,2.8486,0;5.6148,4.4005,0;-4.144,-6.1281,0;-5.1768,-5.0333,0;-.711,1.1223,0;-2.685,-5.7804,0;-4.7499,-3.5881,0;.3855,2.1528,0;1.081,-.7769,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;-1.5686,-1.9808,0;-.8829,-2.7086,0;4.8773,2.5105,0;4.4333,3.4065,0;-3.1566,-2.3914,0;1.8587,2.6229,0;3.9003,.114,0;-.019,-1.8027,0;6.0628,4.6225,0;

Duplicates CHEMBL105934

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105934.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105934.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105934.sdf

Formula	C₂₀H₁₉N₅O₄
MW	393.4
InChIKey	OORKISXHRJDTFL-LDTSXMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.03
logP	2.2356
PSA	136.21
MR	111.779
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.14407
PM7_Total_Energy_ev	-4825.43551
PM7_Electronic_Energy_ev	-37414.29673
PM7_Dipole_Debye	2.93793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-0.562
PM7_COSMO_Area_square_ang	397.72
PM7_COSMO_Volue_cubic_ang	441.21
PM7_Electron_Affinity_ev	0.562
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	8.405
PM7_Global_Hardness_ev	4.2025
PM7_Global_Softness_ev	0.2379535990481856
PM7_Chemical_Potential_ev	-4.7645
PM7_Electronigativity_ev	4.7645
PM7_Back_Donation_Energy_ev	-1.050625
PM7_Electrophilicity_ev	2.7008281082688876
OPENEYE_Name	2-[(2~{S})-7-(1~{H}-benzimidazol-2-ylmethylcarbamoyl)-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid
SMILES	c1ccc2c(c1)nc([nH]2)CNC(=O)c3ccc4c(c3)CNC(=O)C(N4)CC(=O)O
Canonical_SMILES	OC(=O)C[C@@H]1Nc2ccc(cc2CNC1=O)C(=O)NCc1nc2c([nH]1)cccc2
InChI	1/C20H19N5O4/c26-18(27)8-16-20(29)21-9-12-7-11(5-6-13(12)23-16)19(28)22-10-17-24-14-3-1-2-4-15(14)25-17/h1-7,16,23H,8-10H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)/f/h21-22,24,26H
InChI_3D	1S/C20H19N5O4/c26-18(27)8-16-20(29)21-9-12-7-11(5-6-13(12)23-16)19(28)22-10-17-24-14-3-1-2-4-15(14)25-17/h1-7,16,23H,8-10H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)/t16-/m0/s1
AuxInfo	1/1/N:1,2,4,5,3,6,7,20,17,19,8,9,12,10,11,18,13,16,15,14,24,25,23,21,22,28,29,27,26/E:(1,2)(3,4)(14,15)(24,25)(26,27)/F:2,1,5,4,3,6,7,20,17,19,8,9,12,11,10,18,13,16,15,14,24,25,23,22,21,29,28,27,26/rA:48cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;s7;d4;d5s10;s6d9;;;s8;;s9;s14;s13;s16s18;s10d13;s11s13;s12s18;s14s17;s15s19;d14;d15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s19;s19;s20;s20;s22;s23;s24;s25;s29;/rC:-4.0009,-5.6491,0;-4.6906,-4.917,0;-.2322,.9784,0;-3.0277,-5.4163,0;-4.407,-3.9521,0;.5003,1.6662,0;.9648,-.2906,0;;1.6906,.4013,0;-2.7364,-4.4596,0;-3.427,-3.7266,0;1.4584,1.3796,0;-1.9536,-3.0304,0;3.7246,1.4039,0;-.7278,-.6857,0;5.5513,3.4025,0;2.6022,-.0243,0;3.0873,2.1814,0;-1.2257,-2.3447,0;4.6553,2.9585,0;-1.8258,-4.0294,0;-2.9431,-2.8434,0;2.0794,2.1743,0;3.5069,.4226,0;-.4979,-1.6589,0;4.6973,1.6359,0;-1.6856,-.3983,0;6.3839,2.8486,0;5.6148,4.4005,0;-4.144,-6.1281,0;-5.1768,-5.0333,0;-.711,1.1223,0;-2.685,-5.7804,0;-4.7499,-3.5881,0;.3855,2.1528,0;1.081,-.7769,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;-1.5686,-1.9808,0;-.8829,-2.7086,0;4.8773,2.5105,0;4.4333,3.4065,0;-3.1566,-2.3914,0;1.8587,2.6229,0;3.9003,.114,0;-.019,-1.8027,0;6.0628,4.6225,0;
Duplicates	CHEMBL105934
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105934.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105934.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105934.sdf