CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111332 (12332)

Formula C₁₁H₁₂Cl₂N₄

MW 271.15

InChIKey CQWYDMCYSCAHLR-KJQBJTEXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.70428

PSA 60.21

MR 71.2314

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.83682

PM7_Total_Energy_ev -2790.54299

PM7_Electronic_Energy_ev -17391.50875

PM7_Dipole_Debye 4.49429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.319

PM7_LUMO_Energy_ev -0.722

PM7_COSMO_Area_square_ang 288.73

PM7_COSMO_Volue_cubic_ang 309.12

PM7_Electron_Affinity_ev 0.722

PM7_Ionization_Energy_ev 9.319

PM7_Energy_Gap_ev 8.597

PM7_Global_Hardness_ev 4.2985

PM7_Global_Softness_ev 0.23263929277654996

PM7_Chemical_Potential_ev -5.0205

PM7_Electronigativity_ev 5.0205

PM7_Back_Donation_Energy_ev -1.074625

PM7_Electrophilicity_ev 2.9318855705478657

OPENEYE_Name 1-cyano-3-(3,5-dichlorophenyl)-2-isopropyl-guanidine

SMILES C(#N)NC(=NC(C)C)Nc1cc(cc(c1)Cl)Cl

Canonical_SMILES CC(/N=C(/Nc1cc(Cl)cc(c1)Cl)NC#N)C

InChI 1/C11H12Cl2N4/c1-7(2)16-11(15-6-14)17-10-4-8(12)3-9(13)5-10/h3-5,7H,1-2H3,(H2,15,16,17)/f/h15,17H

InChI_3D 1S/C11H12Cl2N4/c1-7(2)16-11(15-6-14)17-10-4-8(12)3-9(13)5-10/h3-5,7H,1-2H3,(H2,15,16,17)

AuxInfo 1/1/N:9,10,4,2,3,1,11,6,7,5,8,16,17,12,14,13,15/E:(1,2)(4,5)(8,9)(12,13)/F:m/E:m/rA:29nCCCCCCCCCCCNNNNClClHHHHHHHHHHHH/rB:;;;d2s3;s2d4;d3s4;;;;s9s10;t1;w8s11;s1s8;s5s8;s6;s7;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s14;s15;/rC:-3.4634,-1.0063,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7313,-1.0038,0;-.8617,-3.5025,0;.1369,-2.501,0;-.8631,-2.5025,0;-4.3301,-.5075,0;-.8646,-1.5025,0;-2.5966,-1.505,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3617,-3.5032,0;-.3617,-3.5018,0;-.861,-4.0025,0;.1376,-3.001,0;.1361,-2.001,0;.6369,-2.5003,0;-1.3631,-2.5032,0;-2.5959,-2.005,0;-2.1662,.2456,0;

Duplicates CHEMBL111332

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111332.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111332.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111332.sdf

Formula	C₁₁H₁₂Cl₂N₄
MW	271.15
InChIKey	CQWYDMCYSCAHLR-KJQBJTEXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.70428
PSA	60.21
MR	71.2314
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.83682
PM7_Total_Energy_ev	-2790.54299
PM7_Electronic_Energy_ev	-17391.50875
PM7_Dipole_Debye	4.49429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.319
PM7_LUMO_Energy_ev	-0.722
PM7_COSMO_Area_square_ang	288.73
PM7_COSMO_Volue_cubic_ang	309.12
PM7_Electron_Affinity_ev	0.722
PM7_Ionization_Energy_ev	9.319
PM7_Energy_Gap_ev	8.597
PM7_Global_Hardness_ev	4.2985
PM7_Global_Softness_ev	0.23263929277654996
PM7_Chemical_Potential_ev	-5.0205
PM7_Electronigativity_ev	5.0205
PM7_Back_Donation_Energy_ev	-1.074625
PM7_Electrophilicity_ev	2.9318855705478657
OPENEYE_Name	1-cyano-3-(3,5-dichlorophenyl)-2-isopropyl-guanidine
SMILES	C(#N)NC(=NC(C)C)Nc1cc(cc(c1)Cl)Cl
Canonical_SMILES	CC(/N=C(/Nc1cc(Cl)cc(c1)Cl)NC#N)C
InChI	1/C11H12Cl2N4/c1-7(2)16-11(15-6-14)17-10-4-8(12)3-9(13)5-10/h3-5,7H,1-2H3,(H2,15,16,17)/f/h15,17H
InChI_3D	1S/C11H12Cl2N4/c1-7(2)16-11(15-6-14)17-10-4-8(12)3-9(13)5-10/h3-5,7H,1-2H3,(H2,15,16,17)
AuxInfo	1/1/N:9,10,4,2,3,1,11,6,7,5,8,16,17,12,14,13,15/E:(1,2)(4,5)(8,9)(12,13)/F:m/E:m/rA:29nCCCCCCCCCCCNNNNClClHHHHHHHHHHHH/rB:;;;d2s3;s2d4;d3s4;;;;s9s10;t1;w8s11;s1s8;s5s8;s6;s7;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s14;s15;/rC:-3.4634,-1.0063,0;;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7313,-1.0038,0;-.8617,-3.5025,0;.1369,-2.501,0;-.8631,-2.5025,0;-4.3301,-.5075,0;-.8646,-1.5025,0;-2.5966,-1.505,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3617,-3.5032,0;-.3617,-3.5018,0;-.861,-4.0025,0;.1376,-3.001,0;.1361,-2.001,0;.6369,-2.5003,0;-1.3631,-2.5032,0;-2.5959,-2.005,0;-2.1662,.2456,0;
Duplicates	CHEMBL111332
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111332.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111332.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111332.sdf