CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103889 (4006)

Formula C₁₇H₁₁ClN₂O₂

MW 310.74

InChIKey ZCJBWSRWDTZBII-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.0937

PSA 48.03

MR 87.088

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.31904

PM7_Total_Energy_ev -3464.53005

PM7_Electronic_Energy_ev -24841.15987

PM7_Dipole_Debye 6.39208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.314

PM7_LUMO_Energy_ev -1.282

PM7_COSMO_Area_square_ang 293.36

PM7_COSMO_Volue_cubic_ang 338.38

PM7_Electron_Affinity_ev 1.282

PM7_Ionization_Energy_ev 9.314

PM7_Energy_Gap_ev 8.032

PM7_Global_Hardness_ev 4.016

PM7_Global_Softness_ev 0.24900398406374502

PM7_Chemical_Potential_ev -5.298

PM7_Electronigativity_ev 5.298

PM7_Back_Donation_Energy_ev -1.004

PM7_Electrophilicity_ev 3.4946220119521914

OPENEYE_Name 1-(2-chlorophenyl)-3-methyl-chromeno[3,4-d]pyrazol-4-one

SMILES c1ccc2c(c1)c3c(c(nn3c4ccccc4Cl)C)c(=O)o2

Canonical_SMILES O=c1oc2ccccc2c2c1c(C)nn2c1ccccc1Cl

InChI 1/C17H11ClN2O2/c1-10-15-16(11-6-2-5-9-14(11)22-17(15)21)20(19-10)13-8-4-3-7-12(13)18/h2-9H,1H3

InChI_3D 1S/C17H11ClN2O2/c1-10-15-16(11-6-2-5-9-14(11)22-17(15)21)20(19-10)13-8-4-3-7-12(13)18/h2-9H,1H3

AuxInfo 1/0/N:17,1,4,2,3,5,8,6,7,15,9,13,11,12,10,14,16,22,18,19,20,21/rA:33nCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;;d6;d7s9;d8s11;s9d10;s10;s10;s15;d15;s11s14s18;d16;s12s16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;/rC:0,1.0056,0;-.0029,4.3383,0;;.3036,5.2902,0;.8679,1.5134,0;.6639,3.5931,0;.8679,-.4978,0;1.2868,5.499,0;1.7358,1.0056,0;3.4726,1.0054,0;1.6472,3.8018,0;1.7371,0,0;1.9636,4.7559,0;2.6012,1.5124,0;4.224,1.6775,0;3.4748,.0022,0;5.2015,1.4664,0;3.817,2.5999,0;2.814,2.4976,0;4.341,-.4975,0;2.6038,-.4989,0;2.9418,4.9635,0;-.4337,1.2543,0;-.492,4.2345,0;-.4327,-.2506,0;-.0315,5.6614,0;.8679,2.0134,0;.5086,3.1178,0;.8677,-.9978,0;1.44,5.9749,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;

Duplicates CHEMBL103889

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103889.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103889.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103889.sdf

Formula	C₁₇H₁₁ClN₂O₂
MW	310.74
InChIKey	ZCJBWSRWDTZBII-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.0937
PSA	48.03
MR	87.088
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.31904
PM7_Total_Energy_ev	-3464.53005
PM7_Electronic_Energy_ev	-24841.15987
PM7_Dipole_Debye	6.39208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.314
PM7_LUMO_Energy_ev	-1.282
PM7_COSMO_Area_square_ang	293.36
PM7_COSMO_Volue_cubic_ang	338.38
PM7_Electron_Affinity_ev	1.282
PM7_Ionization_Energy_ev	9.314
PM7_Energy_Gap_ev	8.032
PM7_Global_Hardness_ev	4.016
PM7_Global_Softness_ev	0.24900398406374502
PM7_Chemical_Potential_ev	-5.298
PM7_Electronigativity_ev	5.298
PM7_Back_Donation_Energy_ev	-1.004
PM7_Electrophilicity_ev	3.4946220119521914
OPENEYE_Name	1-(2-chlorophenyl)-3-methyl-chromeno[3,4-d]pyrazol-4-one
SMILES	c1ccc2c(c1)c3c(c(nn3c4ccccc4Cl)C)c(=O)o2
Canonical_SMILES	O=c1oc2ccccc2c2c1c(C)nn2c1ccccc1Cl
InChI	1/C17H11ClN2O2/c1-10-15-16(11-6-2-5-9-14(11)22-17(15)21)20(19-10)13-8-4-3-7-12(13)18/h2-9H,1H3
InChI_3D	1S/C17H11ClN2O2/c1-10-15-16(11-6-2-5-9-14(11)22-17(15)21)20(19-10)13-8-4-3-7-12(13)18/h2-9H,1H3
AuxInfo	1/0/N:17,1,4,2,3,5,8,6,7,15,9,13,11,12,10,14,16,22,18,19,20,21/rA:33nCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;;d6;d7s9;d8s11;s9d10;s10;s10;s15;d15;s11s14s18;d16;s12s16;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;/rC:0,1.0056,0;-.0029,4.3383,0;;.3036,5.2902,0;.8679,1.5134,0;.6639,3.5931,0;.8679,-.4978,0;1.2868,5.499,0;1.7358,1.0056,0;3.4726,1.0054,0;1.6472,3.8018,0;1.7371,0,0;1.9636,4.7559,0;2.6012,1.5124,0;4.224,1.6775,0;3.4748,.0022,0;5.2015,1.4664,0;3.817,2.5999,0;2.814,2.4976,0;4.341,-.4975,0;2.6038,-.4989,0;2.9418,4.9635,0;-.4337,1.2543,0;-.492,4.2345,0;-.4327,-.2506,0;-.0315,5.6614,0;.8679,2.0134,0;.5086,3.1178,0;.8677,-.9978,0;1.44,5.9749,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;
Duplicates	CHEMBL103889
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103889.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103889.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103889.sdf