CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101324_s0 (1407)

Formula C₁₇H₁₀Cl₂N₂

MW 313.19

InChIKey ZKGILAGEAKMIIG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.944

PSA 25.78

MR 84.986

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.25609

PM7_Total_Energy_ev -3128.21264

PM7_Electronic_Energy_ev -21593.53343

PM7_Dipole_Debye 2.8563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.81

PM7_LUMO_Energy_ev -1.422

PM7_COSMO_Area_square_ang 304.43

PM7_COSMO_Volue_cubic_ang 341.33

PM7_Electron_Affinity_ev 1.422

PM7_Ionization_Energy_ev 9.81

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -5.616

PM7_Electronigativity_ev 5.616

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 3.760068669527897

OPENEYE_Name (5~{R})-8-chloro-5-(4-chlorophenyl)-5~{H}-indeno[1,2-d]pyrimidine

SMILES c1cc(ccc1C2c3ccc(cc3-c4c2cncn4)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)[C@@H]1c2ccc(cc2c2c1cncn2)Cl

InChI 1/C17H10Cl2N2/c18-11-3-1-10(2-4-11)16-13-6-5-12(19)7-14(13)17-15(16)8-20-9-21-17/h1-9,16H

InChI_3D 1S/C17H10Cl2N2/c18-11-3-1-10(2-4-11)16-13-6-5-12(19)7-14(13)17-15(16)8-20-9-21-17/h1-9,16H/t16-/m1/s1

AuxInfo 1/0/N:1,2,4,5,6,3,7,8,9,11,14,15,12,10,13,17,16,20,21,18,19/E:(1,2)(3,4)/rA:31cCCCCCCCCCCCCCCCCCNNClClHHHHHHHHHH/rB:;;d1;s2;d3;;;;s7;s1d2;s3d10;d8;s4d5;s6d7;s10s13;s11s12s13;s8d9;s9d16;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/rC:-4.6275,2.2333,0;-3.3404,3.3968,0;-.6715,.7607,0;-5.3016,2.979,0;-4.0145,4.1425,0;;-1.3124,-1.1604,0;-4.2648,.7681,0;-4.6369,-.9329,0;-1.9803,-.4068,0;-3.6503,2.446,0;-1.6599,.5538,0;-3.2868,.5554,0;-4.9985,3.9374,0;-.3205,-.9605,0;-2.9803,-.4033,0;-2.4768,1.1478,0;-4.9434,.0258,0;-3.6518,-1.1492,0;-5.6691,4.6792,0;.3417,-1.7098,0;-4.7804,1.7573,0;-2.8514,3.501,0;-.5139,1.2352,0;-5.7901,2.8726,0;-3.8595,4.6179,0;.49,.0996,0;-1.4713,-1.6345,0;-4.4164,1.2446,0;-4.9736,-1.3026,0;-2.1425,1.5196,0;

Duplicates CHEMBL101324_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101324_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101324_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101324_s0.sdf

Formula	C₁₇H₁₀Cl₂N₂
MW	313.19
InChIKey	ZKGILAGEAKMIIG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.944
PSA	25.78
MR	84.986
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.25609
PM7_Total_Energy_ev	-3128.21264
PM7_Electronic_Energy_ev	-21593.53343
PM7_Dipole_Debye	2.8563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.81
PM7_LUMO_Energy_ev	-1.422
PM7_COSMO_Area_square_ang	304.43
PM7_COSMO_Volue_cubic_ang	341.33
PM7_Electron_Affinity_ev	1.422
PM7_Ionization_Energy_ev	9.81
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-5.616
PM7_Electronigativity_ev	5.616
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	3.760068669527897
OPENEYE_Name	(5~{R})-8-chloro-5-(4-chlorophenyl)-5~{H}-indeno[1,2-d]pyrimidine
SMILES	c1cc(ccc1C2c3ccc(cc3-c4c2cncn4)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)[C@@H]1c2ccc(cc2c2c1cncn2)Cl
InChI	1/C17H10Cl2N2/c18-11-3-1-10(2-4-11)16-13-6-5-12(19)7-14(13)17-15(16)8-20-9-21-17/h1-9,16H
InChI_3D	1S/C17H10Cl2N2/c18-11-3-1-10(2-4-11)16-13-6-5-12(19)7-14(13)17-15(16)8-20-9-21-17/h1-9,16H/t16-/m1/s1
AuxInfo	1/0/N:1,2,4,5,6,3,7,8,9,11,14,15,12,10,13,17,16,20,21,18,19/E:(1,2)(3,4)/rA:31cCCCCCCCCCCCCCCCCCNNClClHHHHHHHHHH/rB:;;d1;s2;d3;;;;s7;s1d2;s3d10;d8;s4d5;s6d7;s10s13;s11s12s13;s8d9;s9d16;s14;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;/rC:-4.6275,2.2333,0;-3.3404,3.3968,0;-.6715,.7607,0;-5.3016,2.979,0;-4.0145,4.1425,0;;-1.3124,-1.1604,0;-4.2648,.7681,0;-4.6369,-.9329,0;-1.9803,-.4068,0;-3.6503,2.446,0;-1.6599,.5538,0;-3.2868,.5554,0;-4.9985,3.9374,0;-.3205,-.9605,0;-2.9803,-.4033,0;-2.4768,1.1478,0;-4.9434,.0258,0;-3.6518,-1.1492,0;-5.6691,4.6792,0;.3417,-1.7098,0;-4.7804,1.7573,0;-2.8514,3.501,0;-.5139,1.2352,0;-5.7901,2.8726,0;-3.8595,4.6179,0;.49,.0996,0;-1.4713,-1.6345,0;-4.4164,1.2446,0;-4.9736,-1.3026,0;-2.1425,1.5196,0;
Duplicates	CHEMBL101324_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101324_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101324_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101324_s0.sdf