CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192472_t1 (2534861)

Formula C₁₈H₁₃FN₂O

MW 292.31

InChIKey VKEJRCFZRASBFT-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 1

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 3.38

logP 2.4442

PSA 32.67

MR 90.834

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.38659

PM7_Total_Energy_ev -3516.99567

PM7_Electronic_Energy_ev -25220.5895

PM7_Dipole_Debye 2.43268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 292.59

PM7_COSMO_Volue_cubic_ang 342.37

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 8.309

PM7_Global_Hardness_ev 4.1545

PM7_Global_Softness_ev 0.2407028523288001

PM7_Chemical_Potential_ev -4.8025

PM7_Electronigativity_ev 4.8025

PM7_Back_Donation_Energy_ev -1.038625

PM7_Electrophilicity_ev 2.7757860452521363

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

SMILES C#Cc1ccc2c(c1)C(N=CC(=O)N2C)c3ccccc3F

Canonical_SMILES C#Cc1ccc2c(c1)[C@H](N=CC(=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/h1,4-11,18H,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/h1,4-11,18H,2H3/t18-/m1/s1

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:35cCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHH/rB:t1;;d3;;s3;d5;s4;;s2s5d9;d6;s9;s7d12;d8s11;s11s12;;s16;;s15d17;s13s16s18;d16;s14;s1;s3;s4;s5;s6;s7;s8;s9;s15;s17;s18;s18;s18;/rC:-1.4557,-1.3715,0;-.7278,-.6857,0;4.8577,-1.4112,0;4.5078,-2.348,0;-.2322,.9784,0;4.2258,-.6361,0;.5003,1.6662,0;3.516,-2.5114,0;.9648,-.2906,0;;3.234,-.7994,0;1.6906,.4013,0;1.4584,1.3796,0;2.874,-1.7379,0;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;1.8873,-1.9004,0;-1.8196,-1.7144,0;5.3511,-1.3299,0;4.8254,-2.7342,0;-.711,1.1223,0;4.4028,-.1684,0;.3855,2.1528,0;3.341,-2.9798,0;1.081,-.7769,0;2.2949,-.4187,0;4.211,1.5199,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;

Duplicates CHEMBL5192472_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192472_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192472_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192472_t1.sdf

Formula	C₁₈H₁₃FN₂O
MW	292.31
InChIKey	VKEJRCFZRASBFT-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	1
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	3.38
logP	2.4442
PSA	32.67
MR	90.834
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.38659
PM7_Total_Energy_ev	-3516.99567
PM7_Electronic_Energy_ev	-25220.5895
PM7_Dipole_Debye	2.43268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	292.59
PM7_COSMO_Volue_cubic_ang	342.37
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	8.309
PM7_Global_Hardness_ev	4.1545
PM7_Global_Softness_ev	0.2407028523288001
PM7_Chemical_Potential_ev	-4.8025
PM7_Electronigativity_ev	4.8025
PM7_Back_Donation_Energy_ev	-1.038625
PM7_Electrophilicity_ev	2.7757860452521363
OPENEYE_Name	(5~{S})-7-ethynyl-5-(2-fluorophenyl)-1-methyl-5~{H}-1,4-benzodiazepin-2-one
SMILES	C#Cc1ccc2c(c1)C(N=CC(=O)N2C)c3ccccc3F
Canonical_SMILES	C#Cc1ccc2c(c1)[C@H](N=CC(=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/h1,4-11,18H,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/h1,4-11,18H,2H3/t18-/m1/s1
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:35cCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHH/rB:t1;;d3;;s3;d5;s4;;s2s5d9;d6;s9;s7d12;d8s11;s11s12;;s16;;s15d17;s13s16s18;d16;s14;s1;s3;s4;s5;s6;s7;s8;s9;s15;s17;s18;s18;s18;/rC:-1.4557,-1.3715,0;-.7278,-.6857,0;4.8577,-1.4112,0;4.5078,-2.348,0;-.2322,.9784,0;4.2258,-.6361,0;.5003,1.6662,0;3.516,-2.5114,0;.9648,-.2906,0;;3.234,-.7994,0;1.6906,.4013,0;1.4584,1.3796,0;2.874,-1.7379,0;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;1.8873,-1.9004,0;-1.8196,-1.7144,0;5.3511,-1.3299,0;4.8254,-2.7342,0;-.711,1.1223,0;4.4028,-.1684,0;.3855,2.1528,0;3.341,-2.9798,0;1.081,-.7769,0;2.2949,-.4187,0;4.211,1.5199,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;
Duplicates	CHEMBL5192472_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192472_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192472_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192472_t1.sdf