CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109012_s0_p0_t0 (9657)

Formula C₁₈H₁₉Cl₂N₃O

MW 364.27

InChIKey QJPNEKGCTCGWHZ-CMJFTGLXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.31

logP 5.152

PSA 64.98

MR 99.5656

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.83159

PM7_Total_Energy_ev -3854.45487

PM7_Electronic_Energy_ev -28418.00493

PM7_Dipole_Debye 5.06059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev -1.44

PM7_COSMO_Area_square_ang 378.48

PM7_COSMO_Volue_cubic_ang 428.32

PM7_Electron_Affinity_ev 1.44

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 7.636

PM7_Global_Hardness_ev 3.818

PM7_Global_Softness_ev 0.26191723415400736

PM7_Chemical_Potential_ev -5.258

PM7_Electronigativity_ev 5.258

PM7_Back_Donation_Energy_ev -0.9545

PM7_Electrophilicity_ev 3.6205557883708748

OPENEYE_Name 2,3-dichloro-~{N}-[~{N}-(4-phenylbutyl)carbamimidoyl]benzamide

SMILES c1ccc(cc1)CCCCNC(=N)NC(=O)c2cccc(c2Cl)Cl

Canonical_SMILES N=C(NC(=O)c1cccc(c1Cl)Cl)NCCCCc1ccccc1

InChI 1/C18H19Cl2N3O/c19-15-11-6-10-14(16(15)20)17(24)23-18(21)22-12-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10-11H,4-5,9,12H2,(H3,21,22,23,24)/f/h21-23H

InChI_3D 1S/C18H19Cl2N3O/c19-15-11-6-10-14(16(15)20)17(24)23-18(21)22-12-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10-11H,4-5,9,12H2,(H3,21,22,23,24)

AuxInfo 1/1/N:1,2,3,16,17,4,6,7,15,5,8,18,10,9,11,12,13,14,23,24,19,21,20,22/E:(2,3)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s9;;s10;s15;s16;s17;w14;s13s14;s14s18;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.86,11.5105,0;-.86,10.5104,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7231,12.0155,0;-1.7321,10.0104,0;0,2.0104,0;-2.5951,11.5155,0;-2.604,10.5104,0;-1.7321,9.0104,0;-.866,7.5104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;-1.7321,7.0104,0;-.866,8.5104,0;0,7.0104,0;-2.5981,8.5104,0;-3.4582,12.0206,0;-3.4715,10.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.4262,11.7592,0;-.4274,10.2598,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7209,12.5155,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-1.7321,6.5104,0;-.433,8.7604,0;.433,7.2604,0;

Duplicates CHEMBL109012_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109012_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109012_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109012_s0_p0_t0.sdf

Formula	C₁₈H₁₉Cl₂N₃O
MW	364.27
InChIKey	QJPNEKGCTCGWHZ-CMJFTGLXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.31
logP	5.152
PSA	64.98
MR	99.5656
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.83159
PM7_Total_Energy_ev	-3854.45487
PM7_Electronic_Energy_ev	-28418.00493
PM7_Dipole_Debye	5.06059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	-1.44
PM7_COSMO_Area_square_ang	378.48
PM7_COSMO_Volue_cubic_ang	428.32
PM7_Electron_Affinity_ev	1.44
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	7.636
PM7_Global_Hardness_ev	3.818
PM7_Global_Softness_ev	0.26191723415400736
PM7_Chemical_Potential_ev	-5.258
PM7_Electronigativity_ev	5.258
PM7_Back_Donation_Energy_ev	-0.9545
PM7_Electrophilicity_ev	3.6205557883708748
OPENEYE_Name	2,3-dichloro-~{N}-[~{N}-(4-phenylbutyl)carbamimidoyl]benzamide
SMILES	c1ccc(cc1)CCCCNC(=N)NC(=O)c2cccc(c2Cl)Cl
Canonical_SMILES	N=C(NC(=O)c1cccc(c1Cl)Cl)NCCCCc1ccccc1
InChI	1/C18H19Cl2N3O/c19-15-11-6-10-14(16(15)20)17(24)23-18(21)22-12-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10-11H,4-5,9,12H2,(H3,21,22,23,24)/f/h21-23H
InChI_3D	1S/C18H19Cl2N3O/c19-15-11-6-10-14(16(15)20)17(24)23-18(21)22-12-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10-11H,4-5,9,12H2,(H3,21,22,23,24)
AuxInfo	1/1/N:1,2,3,16,17,4,6,7,15,5,8,18,10,9,11,12,13,14,23,24,19,21,20,22/E:(2,3)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s9;;s10;s15;s16;s17;w14;s13s14;s14s18;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.86,11.5105,0;-.86,10.5104,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7231,12.0155,0;-1.7321,10.0104,0;0,2.0104,0;-2.5951,11.5155,0;-2.604,10.5104,0;-1.7321,9.0104,0;-.866,7.5104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;-1.7321,7.0104,0;-.866,8.5104,0;0,7.0104,0;-2.5981,8.5104,0;-3.4582,12.0206,0;-3.4715,10.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.4262,11.7592,0;-.4274,10.2598,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7209,12.5155,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-1.7321,6.5104,0;-.433,8.7604,0;.433,7.2604,0;
Duplicates	CHEMBL109012_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109012_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109012_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109012_s0_p0_t0.sdf