CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107684_s0_p0_t1 (8216)

Formula C₁₈H₂₀Cl₂N₃O

MW 365.28

InChIKey HXRGKALAMOSVRR-RVJXJKQYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 5.3662

PSA 78.97

MR 100.528

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.00167

PM7_Total_Energy_ev -3862.34088

PM7_Electronic_Energy_ev -28431.70109

PM7_Dipole_Debye 15.78119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.458

PM7_LUMO_Energy_ev -4.715

PM7_COSMO_Area_square_ang 388.38

PM7_COSMO_Volue_cubic_ang 426.09

PM7_Electron_Affinity_ev 4.715

PM7_Ionization_Energy_ev 11.458

PM7_Energy_Gap_ev 6.743

PM7_Global_Hardness_ev 3.3715

PM7_Global_Softness_ev 0.29660388551090017

PM7_Chemical_Potential_ev -8.0865

PM7_Electronigativity_ev 8.0865

PM7_Back_Donation_Energy_ev -0.842875

PM7_Electrophilicity_ev 9.697683857333532

OPENEYE_Name (~{E})-[amino-[(3,4-dichlorobenzoyl)amino]methylene]-(4-phenylbutyl)ammonium

SMILES c1ccc(cc1)CCCC[NH+]=C(N)NC(=O)c2ccc(c(c2)Cl)Cl

Canonical_SMILES N/C(=[NH]CCCCc1ccccc1)/NC(=O)c1ccc(c(c1)Cl)Cl

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)/p+1/fC18H20Cl2N3O/h22-23H,21H2/q+1

InChI_3D 1S/C18H20Cl2N3O/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/h1-3,6-7,9-10,12,22H,4-5,8,11,21H2,(H,23,24)/b22-18+

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:44nCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;s9;;s10;s15;s16;s17;s14;s13s14;w14s18;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;.8653,10.5117,0;-.8675,1.5027,0;.8675,1.5027,0;.8697,11.5117,0;-.8698,10.5143,0;0,10.0104,0;0,2.0104,0;-.0001,12.0156,0;-.8743,11.5194,0;0,9.0104,0;-.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;.866,8.5104,0;.0043,13.0155,0;-1.7396,12.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.298,10.261,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3034,11.7604,0;-1.3024,10.2636,0;.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;-2.1651,7.2604,0;-1.7321,6.5104,0;-1.299,8.7604,0;.433,7.2604,0;

Duplicates CHEMBL107684_s0_p0_t1;CHEMBL107684_s0_p7_t0;CHEMBL107684_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107684_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107684_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107684_s0_p0_t1.sdf

Formula	C₁₈H₂₀Cl₂N₃O
MW	365.28
InChIKey	HXRGKALAMOSVRR-RVJXJKQYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	5.3662
PSA	78.97
MR	100.528
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.00167
PM7_Total_Energy_ev	-3862.34088
PM7_Electronic_Energy_ev	-28431.70109
PM7_Dipole_Debye	15.78119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.458
PM7_LUMO_Energy_ev	-4.715
PM7_COSMO_Area_square_ang	388.38
PM7_COSMO_Volue_cubic_ang	426.09
PM7_Electron_Affinity_ev	4.715
PM7_Ionization_Energy_ev	11.458
PM7_Energy_Gap_ev	6.743
PM7_Global_Hardness_ev	3.3715
PM7_Global_Softness_ev	0.29660388551090017
PM7_Chemical_Potential_ev	-8.0865
PM7_Electronigativity_ev	8.0865
PM7_Back_Donation_Energy_ev	-0.842875
PM7_Electrophilicity_ev	9.697683857333532
OPENEYE_Name	(~{E})-[amino-[(3,4-dichlorobenzoyl)amino]methylene]-(4-phenylbutyl)ammonium
SMILES	c1ccc(cc1)CCCC[NH+]=C(N)NC(=O)c2ccc(c(c2)Cl)Cl
Canonical_SMILES	N/C(=[NH]CCCCc1ccccc1)/NC(=O)c1ccc(c(c1)Cl)Cl
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)/p+1/fC18H20Cl2N3O/h22-23H,21H2/q+1
InChI_3D	1S/C18H20Cl2N3O/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/h1-3,6-7,9-10,12,22H,4-5,8,11,21H2,(H,23,24)/b22-18+
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:44nCCCCCCCCCCCCCCCCCCNNN+OClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;s9;;s10;s15;s16;s17;s14;s13s14;w14s18;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;.8653,10.5117,0;-.8675,1.5027,0;.8675,1.5027,0;.8697,11.5117,0;-.8698,10.5143,0;0,10.0104,0;0,2.0104,0;-.0001,12.0156,0;-.8743,11.5194,0;0,9.0104,0;-.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;.866,8.5104,0;.0043,13.0155,0;-1.7396,12.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.298,10.261,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3034,11.7604,0;-1.3024,10.2636,0;.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;-2.1651,7.2604,0;-1.7321,6.5104,0;-1.299,8.7604,0;.433,7.2604,0;
Duplicates	CHEMBL107684_s0_p0_t1;CHEMBL107684_s0_p7_t0;CHEMBL107684_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107684_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107684_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107684_s0_p0_t1.sdf