CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111701_p0_t0 (12775)

Formula C₁₉H₁₉ClN₄O₂

MW 370.84

InChIKey XNEFJYNPWYKTNA-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 2.4193

PSA 75.94

MR 109.061

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.34463

PM7_Total_Energy_ev -4191.3746

PM7_Electronic_Energy_ev -33040.83123

PM7_Dipole_Debye 4.06009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.629

PM7_LUMO_Energy_ev -0.888

PM7_COSMO_Area_square_ang 385.65

PM7_COSMO_Volue_cubic_ang 429.28

PM7_Electron_Affinity_ev 0.888

PM7_Ionization_Energy_ev 8.629

PM7_Energy_Gap_ev 7.741

PM7_Global_Hardness_ev 3.8705

PM7_Global_Softness_ev 0.258364552383413

PM7_Chemical_Potential_ev -4.7585

PM7_Electronigativity_ev 4.7585

PM7_Back_Donation_Energy_ev -0.967625

PM7_Electrophilicity_ev 2.925115908797313

OPENEYE_Name methyl 3-[(3~{S})-7-chloro-2-(methylamino)-5-(2-pyridyl)-3~{H}-1,4-benzodiazepin-3-yl]propanoate

SMILES c1ccnc(c1)C2=NC(C(=Nc3c2cc(cc3)Cl)NC)CCC(=O)OC

Canonical_SMILES COC(=O)CC[C@@H]1N=C(c2ccccn2)c2c(N=C1NC)ccc(c2)Cl

InChI 1/C19H19ClN4O2/c1-21-19-16(8-9-17(25)26-2)23-18(15-5-3-4-10-22-15)13-11-12(20)6-7-14(13)24-19/h3-7,10-11,16H,8-9H2,1-2H3,(H,21,24)/f/h21H

InChI_3D 1S/C19H19ClN4O2/c1-21-19-16(8-9-17(25)26-2)23-18(15-5-3-4-10-22-15)13-11-12(20)6-7-14(13)24-19/h3-7,10-11,16H,8-9H2,1-2H3,(H,21,24)/t16-/m0/s1

AuxInfo 1/1/N:16,17,1,2,5,4,3,19,18,7,6,10,8,9,11,15,14,12,13,26,23,20,22,21,24,25/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d8;s4d6;d5;s8s11;;;s13;;;s14;s15s18;d7s11;s9d13;d12s15;s13s16;d14;s14s17;s10;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;/rC:3.5017,-2.5146,0;2.6442,-3.0292,0;.5003,1.6662,0;-.2322,.9784,0;3.4907,-1.5146,0;.9648,-.2906,0;1.7668,-2.5388,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6132,-1.0242,0;2.6022,-.0243,0;3.0873,2.1814,0;7.117,-.1943,0;3.7246,1.4039,0;4.5083,3.1717,0;6.3788,-1.7612,0;6.2124,.2319,0;5.3077,.6581,0;1.7468,-1.5338,0;2.0794,2.1743,0;3.5069,.4226,0;3.5119,3.0868,0;7.9384,.3761,0;7.2002,-1.1908,0;-.7278,-.6857,0;3.9382,-2.7585,0;2.6519,-3.5291,0;.3855,2.1528,0;-.711,1.1223,0;3.9205,-1.2592,0;1.081,-.7769,0;1.3381,-2.796,0;4.032,1.7982,0;4.4659,3.6699,0;5.0065,3.2142,0;4.5508,2.6735,0;6.664,-2.1719,0;6.0937,-1.3505,0;5.9681,-2.0463,0;6.4254,.6842,0;5.9993,-.2204,0;5.0946,.2058,0;5.5208,1.1104,0;3.2261,3.497,0;

Duplicates CHEMBL111701_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111701_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111701_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111701_p0_t0.sdf

Formula	C₁₉H₁₉ClN₄O₂
MW	370.84
InChIKey	XNEFJYNPWYKTNA-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	2.4193
PSA	75.94
MR	109.061
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.34463
PM7_Total_Energy_ev	-4191.3746
PM7_Electronic_Energy_ev	-33040.83123
PM7_Dipole_Debye	4.06009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.629
PM7_LUMO_Energy_ev	-0.888
PM7_COSMO_Area_square_ang	385.65
PM7_COSMO_Volue_cubic_ang	429.28
PM7_Electron_Affinity_ev	0.888
PM7_Ionization_Energy_ev	8.629
PM7_Energy_Gap_ev	7.741
PM7_Global_Hardness_ev	3.8705
PM7_Global_Softness_ev	0.258364552383413
PM7_Chemical_Potential_ev	-4.7585
PM7_Electronigativity_ev	4.7585
PM7_Back_Donation_Energy_ev	-0.967625
PM7_Electrophilicity_ev	2.925115908797313
OPENEYE_Name	methyl 3-[(3~{S})-7-chloro-2-(methylamino)-5-(2-pyridyl)-3~{H}-1,4-benzodiazepin-3-yl]propanoate
SMILES	c1ccnc(c1)C2=NC(C(=Nc3c2cc(cc3)Cl)NC)CCC(=O)OC
Canonical_SMILES	COC(=O)CC[C@@H]1N=C(c2ccccn2)c2c(N=C1NC)ccc(c2)Cl
InChI	1/C19H19ClN4O2/c1-21-19-16(8-9-17(25)26-2)23-18(15-5-3-4-10-22-15)13-11-12(20)6-7-14(13)24-19/h3-7,10-11,16H,8-9H2,1-2H3,(H,21,24)/f/h21H
InChI_3D	1S/C19H19ClN4O2/c1-21-19-16(8-9-17(25)26-2)23-18(15-5-3-4-10-22-15)13-11-12(20)6-7-14(13)24-19/h3-7,10-11,16H,8-9H2,1-2H3,(H,21,24)/t16-/m0/s1
AuxInfo	1/1/N:16,17,1,2,5,4,3,19,18,7,6,10,8,9,11,15,14,12,13,26,23,20,22,21,24,25/F:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d8;s4d6;d5;s8s11;;;s13;;;s14;s15s18;d7s11;s9d13;d12s15;s13s16;d14;s14s17;s10;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s23;/rC:3.5017,-2.5146,0;2.6442,-3.0292,0;.5003,1.6662,0;-.2322,.9784,0;3.4907,-1.5146,0;.9648,-.2906,0;1.7668,-2.5388,0;1.6906,.4013,0;1.4584,1.3796,0;;2.6132,-1.0242,0;2.6022,-.0243,0;3.0873,2.1814,0;7.117,-.1943,0;3.7246,1.4039,0;4.5083,3.1717,0;6.3788,-1.7612,0;6.2124,.2319,0;5.3077,.6581,0;1.7468,-1.5338,0;2.0794,2.1743,0;3.5069,.4226,0;3.5119,3.0868,0;7.9384,.3761,0;7.2002,-1.1908,0;-.7278,-.6857,0;3.9382,-2.7585,0;2.6519,-3.5291,0;.3855,2.1528,0;-.711,1.1223,0;3.9205,-1.2592,0;1.081,-.7769,0;1.3381,-2.796,0;4.032,1.7982,0;4.4659,3.6699,0;5.0065,3.2142,0;4.5508,2.6735,0;6.664,-2.1719,0;6.0937,-1.3505,0;5.9681,-2.0463,0;6.4254,.6842,0;5.9993,-.2204,0;5.0946,.2058,0;5.5208,1.1104,0;3.2261,3.497,0;
Duplicates	CHEMBL111701_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111701_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111701_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111701_p0_t0.sdf