CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107684_s0_p0_t0 (8215)

Formula C₁₈H₁₉Cl₂N₃O

MW 364.27

InChIKey HXRGKALAMOSVRR-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 9.66084

PM7_Total_Energy_ev -3854.48585

PM7_Electronic_Energy_ev -26661.23493

PM7_Dipole_Debye 6.64289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -1.452

PM7_COSMO_Area_square_ang 393.08

PM7_COSMO_Volue_cubic_ang 423.5

PM7_Electron_Affinity_ev 1.452

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 7.734

PM7_Global_Hardness_ev 3.867

PM7_Global_Softness_ev 0.2585983966899405

PM7_Chemical_Potential_ev -5.319

PM7_Electronigativity_ev 5.319

PM7_Back_Donation_Energy_ev -0.96675

PM7_Electrophilicity_ev 3.658102017067494

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

SMILES c1ccc(cc1)CCCCNC(=N)NC(=O)c2ccc(c(c2)Cl)Cl

Canonical_SMILES N=C(NC(=O)c1ccc(c(c1)Cl)Cl)NCCCCc1ccccc1

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

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

AuxInfo 1/1/N:1,2,3,16,17,5,6,15,4,7,18,8,10,9,11,12,13,14,23,24,19,21,20,22/E:(2,3)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;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;-2.5974,10.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6017,11.5117,0;-.8623,10.5143,0;-1.7321,10.0104,0;0,2.0104,0;-1.7319,12.0156,0;-.8578,11.5194,0;-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;-1.7363,13.0155,0;.0075,12.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.03,10.261,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0355,11.7604,0;-.4296,10.2636,0;-.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 CHEMBL107684_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107684_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107684_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107684_s0_p0_t0.sdf

Formula	C₁₈H₁₉Cl₂N₃O
MW	364.27
InChIKey	HXRGKALAMOSVRR-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	9.66084
PM7_Total_Energy_ev	-3854.48585
PM7_Electronic_Energy_ev	-26661.23493
PM7_Dipole_Debye	6.64289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-1.452
PM7_COSMO_Area_square_ang	393.08
PM7_COSMO_Volue_cubic_ang	423.5
PM7_Electron_Affinity_ev	1.452
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	7.734
PM7_Global_Hardness_ev	3.867
PM7_Global_Softness_ev	0.2585983966899405
PM7_Chemical_Potential_ev	-5.319
PM7_Electronigativity_ev	5.319
PM7_Back_Donation_Energy_ev	-0.96675
PM7_Electrophilicity_ev	3.658102017067494
OPENEYE_Name	3,4-dichloro-~{N}-[~{N}-(4-phenylbutyl)carbamimidoyl]benzamide
SMILES	c1ccc(cc1)CCCCNC(=N)NC(=O)c2ccc(c(c2)Cl)Cl
Canonical_SMILES	N=C(NC(=O)c1ccc(c(c1)Cl)Cl)NCCCCc1ccccc1
InChI	1/C18H19Cl2N3O/c19-15-10-9-14(12-16(15)20)17(24)23-18(21)22-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H3,21,22,23,24)/f/h21-23H
InChI_3D	1S/C18H19Cl2N3O/c19-15-10-9-14(12-16(15)20)17(24)23-18(21)22-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H3,21,22,23,24)
AuxInfo	1/1/N:1,2,3,16,17,5,6,15,4,7,18,8,10,9,11,12,13,14,23,24,19,21,20,22/E:(2,3)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;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;-2.5974,10.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6017,11.5117,0;-.8623,10.5143,0;-1.7321,10.0104,0;0,2.0104,0;-1.7319,12.0156,0;-.8578,11.5194,0;-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;-1.7363,13.0155,0;.0075,12.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.03,10.261,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.0355,11.7604,0;-.4296,10.2636,0;-.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	CHEMBL107684_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107684_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107684_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107684_s0_p0_t0.sdf