CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199489 (2542462)

Formula C₁₄H₉Cl₂N₃

MW 290.15

InChIKey HNHGFMUCHFXXMO-LILDFLRNNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 4.6203

PSA 41.04

MR 79.8097

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.4694

PM7_Total_Energy_ev -2931.41442

PM7_Electronic_Energy_ev -17907.18128

PM7_Dipole_Debye 0.57535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev -1.303

PM7_COSMO_Area_square_ang 294.28

PM7_COSMO_Volue_cubic_ang 312.55

PM7_Electron_Affinity_ev 1.303

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 7.822

PM7_Global_Hardness_ev 3.911

PM7_Global_Softness_ev 0.25568908207619534

PM7_Chemical_Potential_ev -5.214

PM7_Electronigativity_ev 5.214

PM7_Back_Donation_Energy_ev -0.97775

PM7_Electrophilicity_ev 3.4755556123753517

OPENEYE_Name (~{E})-1-(3,4-dichlorophenyl)-~{N}-(1~{H}-indazol-6-yl)methanimine

SMILES c1cc(cc2c1cn[nH]2)N=Cc3ccc(c(c3)Cl)Cl

Canonical_SMILES Clc1cc(/C=N/c2ccc3c(c2)[nH]nc3)ccc1Cl

InChI 1/C14H9Cl2N3/c15-12-4-1-9(5-13(12)16)7-17-11-3-2-10-8-18-19-14(10)6-11/h1-8H,(H,18,19)/f/h19H

InChI_3D 1S/C14H9Cl2N3/c15-12-4-1-9(5-13(12)16)7-17-11-3-2-10-8-18-19-14(10)6-11/h1-8H,(H,18,19)/b17-7+

AuxInfo 1/1/N:2,1,3,4,5,6,14,7,9,8,10,12,13,11,18,19,16,15,17/F:m/rA:28nCCCCCCCCCCCCCCNNNClClHHHHHHHHH/rB:;d1;d2;;;;s1s7;s2d5;s3d6;s6d8;s4;s5d12;s9;d7;s10w14;s11s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s14;s17;/rC:.868,-.4979,0;-3.4648,.997,0;;-4.3345,1.4907,0;-2.6039,2.5034,0;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;-2.5995,1.4982,0;0,1.0058,0;1.736,1.0058,0;-4.3389,2.4959,0;-3.4736,3.0073,0;-1.732,1.0008,0;3.2858,.5022,0;-.8675,1.5033,0;2.6938,1.3168,0;-5.2085,2.9895,0;-3.478,4.0073,0;.8677,-.9979,0;-3.4627,.497,0;-.4327,-.2506,0;-4.7661,1.2382,0;-2.1712,2.754,0;.868,2.0137,0;2.8483,-.7881,0;-1.7306,.5008,0;2.8483,1.7923,0;

Duplicates CHEMBL5199489

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199489.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199489.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199489.sdf

Formula	C₁₄H₉Cl₂N₃
MW	290.15
InChIKey	HNHGFMUCHFXXMO-LILDFLRNNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	4.6203
PSA	41.04
MR	79.8097
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.4694
PM7_Total_Energy_ev	-2931.41442
PM7_Electronic_Energy_ev	-17907.18128
PM7_Dipole_Debye	0.57535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	-1.303
PM7_COSMO_Area_square_ang	294.28
PM7_COSMO_Volue_cubic_ang	312.55
PM7_Electron_Affinity_ev	1.303
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	7.822
PM7_Global_Hardness_ev	3.911
PM7_Global_Softness_ev	0.25568908207619534
PM7_Chemical_Potential_ev	-5.214
PM7_Electronigativity_ev	5.214
PM7_Back_Donation_Energy_ev	-0.97775
PM7_Electrophilicity_ev	3.4755556123753517
OPENEYE_Name	(~{E})-1-(3,4-dichlorophenyl)-~{N}-(1~{H}-indazol-6-yl)methanimine
SMILES	c1cc(cc2c1cn[nH]2)N=Cc3ccc(c(c3)Cl)Cl
Canonical_SMILES	Clc1cc(/C=N/c2ccc3c(c2)[nH]nc3)ccc1Cl
InChI	1/C14H9Cl2N3/c15-12-4-1-9(5-13(12)16)7-17-11-3-2-10-8-18-19-14(10)6-11/h1-8H,(H,18,19)/f/h19H
InChI_3D	1S/C14H9Cl2N3/c15-12-4-1-9(5-13(12)16)7-17-11-3-2-10-8-18-19-14(10)6-11/h1-8H,(H,18,19)/b17-7+
AuxInfo	1/1/N:2,1,3,4,5,6,14,7,9,8,10,12,13,11,18,19,16,15,17/F:m/rA:28nCCCCCCCCCCCCCCNNNClClHHHHHHHHH/rB:;d1;d2;;;;s1s7;s2d5;s3d6;s6d8;s4;s5d12;s9;d7;s10w14;s11s15;s12;s13;s1;s2;s3;s4;s5;s6;s7;s14;s17;/rC:.868,-.4979,0;-3.4648,.997,0;;-4.3345,1.4907,0;-2.6039,2.5034,0;.868,1.5137,0;2.6938,-.3126,0;1.736,-.0013,0;-2.5995,1.4982,0;0,1.0058,0;1.736,1.0058,0;-4.3389,2.4959,0;-3.4736,3.0073,0;-1.732,1.0008,0;3.2858,.5022,0;-.8675,1.5033,0;2.6938,1.3168,0;-5.2085,2.9895,0;-3.478,4.0073,0;.8677,-.9979,0;-3.4627,.497,0;-.4327,-.2506,0;-4.7661,1.2382,0;-2.1712,2.754,0;.868,2.0137,0;2.8483,-.7881,0;-1.7306,.5008,0;2.8483,1.7923,0;
Duplicates	CHEMBL5199489
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199489.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199489.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199489.sdf