CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109507_p0_t0 (10212)

Formula C₂₀H₁₉ClFN₃O₂

MW 387.84

InChIKey GBLHSUPBJDLBCT-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 3.1634

PSA 63.05

MR 111.224

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.46449

PM7_Total_Energy_ev -4593.97079

PM7_Electronic_Energy_ev -35950.70797

PM7_Dipole_Debye 1.68377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.748

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 391.08

PM7_COSMO_Volue_cubic_ang 443.78

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.748

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -4.7225

PM7_Electronigativity_ev 4.7225

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 2.770091448267296

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

SMILES c1ccc(c(c1)C2=NC(C(=Nc3c2cc(cc3)Cl)NC)CCC(=O)OC)F

Canonical_SMILES COC(=O)CC[C@@H]1N=C(c2c(N=C1NC)ccc(c2)Cl)c1ccccc1F

InChI 1/C20H19ClFN3O2/c1-23-20-17(9-10-18(26)27-2)24-19(13-5-3-4-6-15(13)22)14-11-12(21)7-8-16(14)25-20/h3-8,11,17H,9-10H2,1-2H3,(H,23,25)/f/h23H

InChI_3D 1S/C20H19ClFN3O2/c1-23-20-17(9-10-18(26)27-2)24-19(13-5-3-4-6-15(13)22)14-11-12(21)7-8-16(14)25-20/h3-8,11,17H,9-10H2,1-2H3,(H,23,25)/t17-/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,5,6,4,20,19,7,12,8,9,11,10,16,15,13,14,27,26,23,22,21,24,25/F:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;;s14;;;s15;s16s19;s10d14;d13s16;s14s17;d15;s15s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;3.4989,-2.2646,0;;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;2.0794,2.1743,0;3.5069,.4226,0;3.5119,3.0868,0;7.9384,.3761,0;7.2002,-1.1908,0;4.3608,-1.7576,0;-.7278,-.6857,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;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 CHEMBL109507_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109507_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109507_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109507_p0_t0.sdf

Formula	C₂₀H₁₉ClFN₃O₂
MW	387.84
InChIKey	GBLHSUPBJDLBCT-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	3.1634
PSA	63.05
MR	111.224
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.46449
PM7_Total_Energy_ev	-4593.97079
PM7_Electronic_Energy_ev	-35950.70797
PM7_Dipole_Debye	1.68377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.748
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	391.08
PM7_COSMO_Volue_cubic_ang	443.78
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.748
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-4.7225
PM7_Electronigativity_ev	4.7225
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	2.770091448267296
OPENEYE_Name	methyl 3-[(3~{S})-7-chloro-5-(2-fluorophenyl)-2-(methylamino)-3~{H}-1,4-benzodiazepin-3-yl]propanoate
SMILES	c1ccc(c(c1)C2=NC(C(=Nc3c2cc(cc3)Cl)NC)CCC(=O)OC)F
Canonical_SMILES	COC(=O)CC[C@@H]1N=C(c2c(N=C1NC)ccc(c2)Cl)c1ccccc1F
InChI	1/C20H19ClFN3O2/c1-23-20-17(9-10-18(26)27-2)24-19(13-5-3-4-6-15(13)22)14-11-12(21)7-8-16(14)25-20/h3-8,11,17H,9-10H2,1-2H3,(H,23,25)/f/h23H
InChI_3D	1S/C20H19ClFN3O2/c1-23-20-17(9-10-18(26)27-2)24-19(13-5-3-4-6-15(13)22)14-11-12(21)7-8-16(14)25-20/h3-8,11,17H,9-10H2,1-2H3,(H,23,25)/t17-/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,5,6,4,20,19,7,12,8,9,11,10,16,15,13,14,27,26,23,22,21,24,25/F:m/rA:46cCCCCCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;;s14;;;s15;s16s19;s10d14;d13s16;s14s17;d15;s15s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;3.4989,-2.2646,0;;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;2.0794,2.1743,0;3.5069,.4226,0;3.5119,3.0868,0;7.9384,.3761,0;7.2002,-1.1908,0;4.3608,-1.7576,0;-.7278,-.6857,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;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	CHEMBL109507_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109507_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109507_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109507_p0_t0.sdf