CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103836 (3949)

Formula C₁₇H₁₁ClN₂O₂

MW 310.74

InChIKey MDCDQTYITMCZET-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 26.20455

PM7_Total_Energy_ev -3464.49454

PM7_Electronic_Energy_ev -24270.72955

PM7_Dipole_Debye 3.82952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.34

PM7_LUMO_Energy_ev -1.458

PM7_COSMO_Area_square_ang 304.89

PM7_COSMO_Volue_cubic_ang 337.62

PM7_Electron_Affinity_ev 1.458

PM7_Ionization_Energy_ev 9.34

PM7_Energy_Gap_ev 7.882

PM7_Global_Hardness_ev 3.941

PM7_Global_Softness_ev 0.2537427048972342

PM7_Chemical_Potential_ev -5.399

PM7_Electronigativity_ev 5.399

PM7_Back_Donation_Energy_ev -0.98525

PM7_Electrophilicity_ev 3.698198553666582

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

SMILES c1ccc2c(c1)c3c(c(nn3c4ccc(cc4)Cl)C)c(=O)o2

Canonical_SMILES Clc1ccc(cc1)n1nc(c2c1c1ccccc1oc2=O)C

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

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

AuxInfo 1/0/N:17,1,2,3,6,7,8,4,5,15,13,11,9,12,10,14,16,22,18,19,20,21/E:(6,7)(8,9)/rA:33nCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;;s4d5;d6s9;s7d8;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;;.8679,1.5134,0;.6689,3.5942,0;1.962,4.751,0;.8679,-.4978,0;-.0013,4.3433,0;1.2917,5.5002,0;1.7358,1.0056,0;3.4726,1.0054,0;1.6472,3.8018,0;1.7371,0,0;.3067,5.3001,0;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;-.3601,6.0454,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.5136,3.1189,0;2.4515,4.8527,0;.8677,-.9978,0;-.4904,4.2395,0;1.4492,5.9747,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;

Duplicates CHEMBL103836

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103836.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103836.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103836.sdf

Formula	C₁₇H₁₁ClN₂O₂
MW	310.74
InChIKey	MDCDQTYITMCZET-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	26.20455
PM7_Total_Energy_ev	-3464.49454
PM7_Electronic_Energy_ev	-24270.72955
PM7_Dipole_Debye	3.82952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.34
PM7_LUMO_Energy_ev	-1.458
PM7_COSMO_Area_square_ang	304.89
PM7_COSMO_Volue_cubic_ang	337.62
PM7_Electron_Affinity_ev	1.458
PM7_Ionization_Energy_ev	9.34
PM7_Energy_Gap_ev	7.882
PM7_Global_Hardness_ev	3.941
PM7_Global_Softness_ev	0.2537427048972342
PM7_Chemical_Potential_ev	-5.399
PM7_Electronigativity_ev	5.399
PM7_Back_Donation_Energy_ev	-0.98525
PM7_Electrophilicity_ev	3.698198553666582
OPENEYE_Name	1-(4-chlorophenyl)-3-methyl-chromeno[3,4-d]pyrazol-4-one
SMILES	c1ccc2c(c1)c3c(c(nn3c4ccc(cc4)Cl)C)c(=O)o2
Canonical_SMILES	Clc1ccc(cc1)n1nc(c2c1c1ccccc1oc2=O)C
InChI	1/C17H11ClN2O2/c1-10-15-16(13-4-2-3-5-14(13)22-17(15)21)20(19-10)12-8-6-11(18)7-9-12/h2-9H,1H3
InChI_3D	1S/C17H11ClN2O2/c1-10-15-16(13-4-2-3-5-14(13)22-17(15)21)20(19-10)12-8-6-11(18)7-9-12/h2-9H,1H3
AuxInfo	1/0/N:17,1,2,3,6,7,8,4,5,15,13,11,9,12,10,14,16,22,18,19,20,21/E:(6,7)(8,9)/rA:33nCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;;s4d5;d6s9;s7d8;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;;.8679,1.5134,0;.6689,3.5942,0;1.962,4.751,0;.8679,-.4978,0;-.0013,4.3433,0;1.2917,5.5002,0;1.7358,1.0056,0;3.4726,1.0054,0;1.6472,3.8018,0;1.7371,0,0;.3067,5.3001,0;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;-.3601,6.0454,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;.5136,3.1189,0;2.4515,4.8527,0;.8677,-.9978,0;-.4904,4.2395,0;1.4492,5.9747,0;5.307,1.9551,0;5.0959,.9776,0;5.6902,1.3608,0;
Duplicates	CHEMBL103836
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103836.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103836.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103836.sdf