CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188924_s0 (2530934)

Formula C₁₄H₁₀ClFN₂O

MW 276.7

InChIKey DUZLGCVFNSELGL-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 3.8

PSA 41.13

MR 78.1279

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.03367

PM7_Total_Energy_ev -3254.47349

PM7_Electronic_Energy_ev -20578.1294

PM7_Dipole_Debye 6.44531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.653

PM7_LUMO_Energy_ev -1.139

PM7_COSMO_Area_square_ang 265.21

PM7_COSMO_Volue_cubic_ang 296.48

PM7_Electron_Affinity_ev 1.139

PM7_Ionization_Energy_ev 8.653

PM7_Energy_Gap_ev 7.514

PM7_Global_Hardness_ev 3.757

PM7_Global_Softness_ev 0.2661698163428267

PM7_Chemical_Potential_ev -4.896

PM7_Electronigativity_ev 4.896

PM7_Back_Donation_Energy_ev -0.93925

PM7_Electrophilicity_ev 3.190153846153846

OPENEYE_Name (2~{S})-2-(2-chloro-6-fluoro-phenyl)-2,3-dihydro-1~{H}-quinazolin-4-one

SMILES c1ccc2c(c1)C(=O)NC(N2)c3c(cccc3Cl)F

Canonical_SMILES O=C1N[C@H](Nc2c1cccc2)c1c(F)cccc1Cl

InChI 1/C14H10ClFN2O/c15-9-5-3-6-10(16)12(9)13-17-11-7-2-1-4-8(11)14(19)18-13/h1-7,13,17H,(H,18,19)/f/h18H

InChI_3D 1S/C14H10ClFN2O/c15-9-5-3-6-10(16)12(9)13-17-11-7-2-1-4-8(11)14(19)18-13/h1-7,13,17H,(H,18,19)/t13-/m0/s1

AuxInfo 1/1/N:1,2,3,4,7,6,5,8,12,11,10,9,14,13,19,18,15,16,17/F:m/rA:29cCCCCCCCCCCCCCCNNOFClHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;;d5s8;s6d9;d7s9;s8;s9;s10s14;s13s14;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;/rC:;0,1.0056,0;4.7495,4.5396,0;.8679,-.4977,0;.8679,1.5135,0;3.7657,4.3602,0;5.3979,3.7715,0;1.7371,0,0;4.0721,2.6524,0;1.7358,1.0056,0;3.4237,3.4205,0;5.0624,2.824,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;2.4391,3.2454,0;5.7075,2.0598,0;-.4326,-.2506,0;-.4337,1.2543,0;4.9184,5.0102,0;.8677,-.9977,0;.8679,2.0135,0;3.4432,4.7423,0;5.8898,3.8612,0;3.966,.9214,0;2.5998,2.0123,0;3.9078,-.2477,0;

Duplicates CHEMBL5188924_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188924_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188924_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188924_s0.sdf

Formula	C₁₄H₁₀ClFN₂O
MW	276.7
InChIKey	DUZLGCVFNSELGL-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	3.8
PSA	41.13
MR	78.1279
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.03367
PM7_Total_Energy_ev	-3254.47349
PM7_Electronic_Energy_ev	-20578.1294
PM7_Dipole_Debye	6.44531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.653
PM7_LUMO_Energy_ev	-1.139
PM7_COSMO_Area_square_ang	265.21
PM7_COSMO_Volue_cubic_ang	296.48
PM7_Electron_Affinity_ev	1.139
PM7_Ionization_Energy_ev	8.653
PM7_Energy_Gap_ev	7.514
PM7_Global_Hardness_ev	3.757
PM7_Global_Softness_ev	0.2661698163428267
PM7_Chemical_Potential_ev	-4.896
PM7_Electronigativity_ev	4.896
PM7_Back_Donation_Energy_ev	-0.93925
PM7_Electrophilicity_ev	3.190153846153846
OPENEYE_Name	(2~{S})-2-(2-chloro-6-fluoro-phenyl)-2,3-dihydro-1~{H}-quinazolin-4-one
SMILES	c1ccc2c(c1)C(=O)NC(N2)c3c(cccc3Cl)F
Canonical_SMILES	O=C1N[C@H](Nc2c1cccc2)c1c(F)cccc1Cl
InChI	1/C14H10ClFN2O/c15-9-5-3-6-10(16)12(9)13-17-11-7-2-1-4-8(11)14(19)18-13/h1-7,13,17H,(H,18,19)/f/h18H
InChI_3D	1S/C14H10ClFN2O/c15-9-5-3-6-10(16)12(9)13-17-11-7-2-1-4-8(11)14(19)18-13/h1-7,13,17H,(H,18,19)/t13-/m0/s1
AuxInfo	1/1/N:1,2,3,4,7,6,5,8,12,11,10,9,14,13,19,18,15,16,17/F:m/rA:29cCCCCCCCCCCCCCCNNOFClHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;;d5s8;s6d9;d7s9;s8;s9;s10s14;s13s14;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;/rC:;0,1.0056,0;4.7495,4.5396,0;.8679,-.4977,0;.8679,1.5135,0;3.7657,4.3602,0;5.3979,3.7715,0;1.7371,0,0;4.0721,2.6524,0;1.7358,1.0056,0;3.4237,3.4205,0;5.0624,2.824,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;2.4391,3.2454,0;5.7075,2.0598,0;-.4326,-.2506,0;-.4337,1.2543,0;4.9184,5.0102,0;.8677,-.9977,0;.8679,2.0135,0;3.4432,4.7423,0;5.8898,3.8612,0;3.966,.9214,0;2.5998,2.0123,0;3.9078,-.2477,0;
Duplicates	CHEMBL5188924_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188924_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188924_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188924_s0.sdf