CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192472_t0 (2534860)

Formula C₁₈H₁₃FN₂O

MW 292.31

InChIKey IRYAGFJMRZLHGE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 2.1214

PSA 32.67

MR 90.834

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.63286

PM7_Total_Energy_ev -3517.37044

PM7_Electronic_Energy_ev -24794.82456

PM7_Dipole_Debye 4.32354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 302.12

PM7_COSMO_Volue_cubic_ang 343.06

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 8.213

PM7_Global_Hardness_ev 4.1065

PM7_Global_Softness_ev 0.24351637647631802

PM7_Chemical_Potential_ev -4.9105

PM7_Electronigativity_ev 4.9105

PM7_Back_Donation_Energy_ev -1.026625

PM7_Electrophilicity_ev 2.935956441008158

OPENEYE_Name 7-ethynyl-5-(2-fluorophenyl)-1-methyl-3~{H}-1,4-benzodiazepin-2-one

SMILES C#Cc1ccc2c(c1)C(=NCC(=O)N2C)c3ccccc3F

Canonical_SMILES C#Cc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1F

InChI 1/C18H13FN2O/c1-3-12-8-9-16-14(10-12)18(20-11-17(22)21(16)2)13-6-4-5-7-15(13)19/h1,4-10H,11H2,2H3

InChI_3D 1S/C18H13FN2O/c1-3-12-8-9-16-14(10-12)18(20-11-17(22)21(16)2)13-6-4-5-7-15(13)19/h1,4-10H,11H2,2H3

AuxInfo 1/0/N:1,18,2,3,4,6,8,5,7,9,17,10,11,12,14,13,16,15,22,19,20,21/rA:35nCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHH/rB:t1;;d3;;s3;d5;s4;;s2s5d9;d6;s9;s7d12;d8s11;s11s12;;s16;;d15s17;s13s16s18;d16;s14;s1;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s18;/rC:-1.4557,-1.3715,0;-.7278,-.6857,0;1.766,-3.2838,0;2.6346,-3.7793,0;-.2322,.9784,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;.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;3.7246,1.4039,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;4.3608,-1.7576,0;-1.8196,-1.7144,0;1.335,-3.5372,0;2.6379,-4.2793,0;-.711,1.1223,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;

Duplicates CHEMBL5192472_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192472_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192472_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192472_t0.sdf

Formula	C₁₈H₁₃FN₂O
MW	292.31
InChIKey	IRYAGFJMRZLHGE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	2.1214
PSA	32.67
MR	90.834
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.63286
PM7_Total_Energy_ev	-3517.37044
PM7_Electronic_Energy_ev	-24794.82456
PM7_Dipole_Debye	4.32354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	302.12
PM7_COSMO_Volue_cubic_ang	343.06
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	8.213
PM7_Global_Hardness_ev	4.1065
PM7_Global_Softness_ev	0.24351637647631802
PM7_Chemical_Potential_ev	-4.9105
PM7_Electronigativity_ev	4.9105
PM7_Back_Donation_Energy_ev	-1.026625
PM7_Electrophilicity_ev	2.935956441008158
OPENEYE_Name	7-ethynyl-5-(2-fluorophenyl)-1-methyl-3~{H}-1,4-benzodiazepin-2-one
SMILES	C#Cc1ccc2c(c1)C(=NCC(=O)N2C)c3ccccc3F
Canonical_SMILES	C#Cc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1F
InChI	1/C18H13FN2O/c1-3-12-8-9-16-14(10-12)18(20-11-17(22)21(16)2)13-6-4-5-7-15(13)19/h1,4-10H,11H2,2H3
InChI_3D	1S/C18H13FN2O/c1-3-12-8-9-16-14(10-12)18(20-11-17(22)21(16)2)13-6-4-5-7-15(13)19/h1,4-10H,11H2,2H3
AuxInfo	1/0/N:1,18,2,3,4,6,8,5,7,9,17,10,11,12,14,13,16,15,22,19,20,21/rA:35nCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHH/rB:t1;;d3;;s3;d5;s4;;s2s5d9;d6;s9;s7d12;d8s11;s11s12;;s16;;d15s17;s13s16s18;d16;s14;s1;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s18;/rC:-1.4557,-1.3715,0;-.7278,-.6857,0;1.766,-3.2838,0;2.6346,-3.7793,0;-.2322,.9784,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;.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;3.7246,1.4039,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;4.3608,-1.7576,0;-1.8196,-1.7144,0;1.335,-3.5372,0;2.6379,-4.2793,0;-.711,1.1223,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;
Duplicates	CHEMBL5192472_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192472_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192472_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192472_t0.sdf