CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110352_s0_p0_t0 (11184)

Formula C₁₈H₁₉Cl₂N₃O

MW 364.27

InChIKey JWJQGUNULCBYAL-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 5.18306

PM7_Total_Energy_ev -3854.6001

PM7_Electronic_Energy_ev -28591.82548

PM7_Dipole_Debye 7.51009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.056

PM7_LUMO_Energy_ev -1.229

PM7_COSMO_Area_square_ang 377.5

PM7_COSMO_Volue_cubic_ang 434.77

PM7_Electron_Affinity_ev 1.229

PM7_Ionization_Energy_ev 9.056

PM7_Energy_Gap_ev 7.827

PM7_Global_Hardness_ev 3.9135

PM7_Global_Softness_ev 0.25552574421873003

PM7_Chemical_Potential_ev -5.1425

PM7_Electronigativity_ev 5.1425

PM7_Back_Donation_Energy_ev -0.978375

PM7_Electrophilicity_ev 3.3787282803117415

OPENEYE_Name 2,6-dichloro-~{N}-[~{N}-(4-phenylbutyl)carbamimidoyl]benzamide

SMILES c1ccc(cc1)CCCCNC(=N)NC(=O)c2c(cccc2Cl)Cl

Canonical_SMILES N=C(NC(=O)c1c(Cl)cccc1Cl)NCCCCc1ccccc1

InChI 1/C18H19Cl2N3O/c19-14-10-6-11-15(20)16(14)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/c19-14-10-6-11-15(20)16(14)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:1,2,3,16,17,4,5,6,15,7,8,18,10,11,12,9,13,14,23,24,19,21,20,22/E:(2,3)(7,8)(10,11)(14,15)(19,20)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;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;-1.741,12.0155,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6041,11.5105,0;-.869,11.5155,0;-1.7321,10.0104,0;0,2.0104,0;-2.6041,10.5104,0;-.8601,10.5104,0;-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;-3.4693,10.0091,0;.0074,10.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,12.5155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0379,11.7592,0;-.4375,11.7681,0;-.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 CHEMBL110352_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110352_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110352_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110352_s0_p0_t0.sdf

Formula	C₁₈H₁₉Cl₂N₃O
MW	364.27
InChIKey	JWJQGUNULCBYAL-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	5.18306
PM7_Total_Energy_ev	-3854.6001
PM7_Electronic_Energy_ev	-28591.82548
PM7_Dipole_Debye	7.51009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.056
PM7_LUMO_Energy_ev	-1.229
PM7_COSMO_Area_square_ang	377.5
PM7_COSMO_Volue_cubic_ang	434.77
PM7_Electron_Affinity_ev	1.229
PM7_Ionization_Energy_ev	9.056
PM7_Energy_Gap_ev	7.827
PM7_Global_Hardness_ev	3.9135
PM7_Global_Softness_ev	0.25552574421873003
PM7_Chemical_Potential_ev	-5.1425
PM7_Electronigativity_ev	5.1425
PM7_Back_Donation_Energy_ev	-0.978375
PM7_Electrophilicity_ev	3.3787282803117415
OPENEYE_Name	2,6-dichloro-~{N}-[~{N}-(4-phenylbutyl)carbamimidoyl]benzamide
SMILES	c1ccc(cc1)CCCCNC(=N)NC(=O)c2c(cccc2Cl)Cl
Canonical_SMILES	N=C(NC(=O)c1c(Cl)cccc1Cl)NCCCCc1ccccc1
InChI	1/C18H19Cl2N3O/c19-14-10-6-11-15(20)16(14)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/c19-14-10-6-11-15(20)16(14)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:1,2,3,16,17,4,5,6,15,7,8,18,10,11,12,9,13,14,23,24,19,21,20,22/E:(2,3)(7,8)(10,11)(14,15)(19,20)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;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;-1.741,12.0155,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6041,11.5105,0;-.869,11.5155,0;-1.7321,10.0104,0;0,2.0104,0;-2.6041,10.5104,0;-.8601,10.5104,0;-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;-3.4693,10.0091,0;.0074,10.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,12.5155,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0379,11.7592,0;-.4375,11.7681,0;-.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	CHEMBL110352_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110352_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110352_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110352_s0_p0_t0.sdf