CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111073_p0_t0 (12013)

Formula C₂₁H₂₁ClFN₃O₂

MW 401.87

InChIKey CMTPOUIUNLRIKT-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

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 4.01

logP 3.5535

PSA 63.05

MR 116.031

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.44535

PM7_Total_Energy_ev -4744.00611

PM7_Electronic_Energy_ev -38181.88068

PM7_Dipole_Debye 1.96331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 411.36

PM7_COSMO_Volue_cubic_ang 465.49

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -4.7035

PM7_Electronigativity_ev 4.7035

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 2.7512638042532025

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

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

Canonical_SMILES CCNC1=Nc2ccc(cc2C(=N[C@H]1CCC(=O)OC)c1ccccc1F)Cl

InChI 1/C21H21ClFN3O2/c1-3-24-21-18(10-11-19(27)28-2)25-20(14-6-4-5-7-16(14)23)15-12-13(22)8-9-17(15)26-21/h4-9,12,18H,3,10-11H2,1-2H3,(H,24,26)/f/h24H

InChI_3D 1S/C21H21ClFN3O2/c1-3-24-21-18(10-11-19(27)28-2)25-20(14-6-4-5-7-16(14)23)15-12-13(22)8-9-17(15)26-21/h4-9,12,18H,3,10-11H2,1-2H3,(H,24,26)/t18-/m0/s1

AuxInfo 1/1/N:17,18,21,1,2,3,5,6,4,20,19,7,12,8,9,11,10,16,15,13,14,28,27,24,23,22,25,26/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;;s14;;;s15;s16s19;s17;s10d14;d13s16;s14s21;d15;s15s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s24;/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;2.3684,4.7276,0;6.3788,-1.7612,0;6.2124,.2319,0;5.3077,.6581,0;2.9402,3.9072,0;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;2.7787,5.0135,0;1.9582,4.4417,0;2.0826,5.1378,0;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;2.53,3.6213,0;3.3504,4.1931,0;4.0101,3.1292,0;

Duplicates CHEMBL111073_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111073_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111073_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111073_p0_t0.sdf

Formula	C₂₁H₂₁ClFN₃O₂
MW	401.87
InChIKey	CMTPOUIUNLRIKT-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
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	4.01
logP	3.5535
PSA	63.05
MR	116.031
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.44535
PM7_Total_Energy_ev	-4744.00611
PM7_Electronic_Energy_ev	-38181.88068
PM7_Dipole_Debye	1.96331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	411.36
PM7_COSMO_Volue_cubic_ang	465.49
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-4.7035
PM7_Electronigativity_ev	4.7035
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	2.7512638042532025
OPENEYE_Name	methyl 3-[(3~{S})-7-chloro-2-(ethylamino)-5-(2-fluorophenyl)-3~{H}-1,4-benzodiazepin-3-yl]propanoate
SMILES	c1ccc(c(c1)C2=NC(C(=Nc3c2cc(cc3)Cl)NCC)CCC(=O)OC)F
Canonical_SMILES	CCNC1=Nc2ccc(cc2C(=N[C@H]1CCC(=O)OC)c1ccccc1F)Cl
InChI	1/C21H21ClFN3O2/c1-3-24-21-18(10-11-19(27)28-2)25-20(14-6-4-5-7-16(14)23)15-12-13(22)8-9-17(15)26-21/h4-9,12,18H,3,10-11H2,1-2H3,(H,24,26)/f/h24H
InChI_3D	1S/C21H21ClFN3O2/c1-3-24-21-18(10-11-19(27)28-2)25-20(14-6-4-5-7-16(14)23)15-12-13(22)8-9-17(15)26-21/h4-9,12,18H,3,10-11H2,1-2H3,(H,24,26)/t18-/m0/s1
AuxInfo	1/1/N:17,18,21,1,2,3,5,6,4,20,19,7,12,8,9,11,10,16,15,13,14,28,27,24,23,22,25,26/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNOOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;;s14;;;s15;s16s19;s17;s10d14;d13s16;s14s21;d15;s15s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s24;/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;2.3684,4.7276,0;6.3788,-1.7612,0;6.2124,.2319,0;5.3077,.6581,0;2.9402,3.9072,0;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;2.7787,5.0135,0;1.9582,4.4417,0;2.0826,5.1378,0;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;2.53,3.6213,0;3.3504,4.1931,0;4.0101,3.1292,0;
Duplicates	CHEMBL111073_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111073_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111073_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111073_p0_t0.sdf