CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107358_p7 (7853)

Formula C₁₅H₂₃Cl₂N₂O

MW 318.27

InChIKey AVOVCWHTBKAYRG-QDSPXZOBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 2.2121

PSA 36.92

MR 87.0394

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.83402

PM7_Total_Energy_ev -3348.54486

PM7_Electronic_Energy_ev -25252.53307

PM7_Dipole_Debye 19.59562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.78

PM7_LUMO_Energy_ev -3.465

PM7_COSMO_Area_square_ang 337.66

PM7_COSMO_Volue_cubic_ang 393.72

PM7_Electron_Affinity_ev 3.465

PM7_Ionization_Energy_ev 11.78

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -7.6225

PM7_Electronigativity_ev 7.6225

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 6.987673631990379

OPENEYE_Name [(2~{S})-2-[[2-(3,4-dichlorophenyl)acetyl]-methyl-amino]-3-methyl-butyl]-methyl-ammonium

SMILES c1cc(c(cc1CC(=O)N(C)C(C[NH2+]C)C(C)C)Cl)Cl

Canonical_SMILES C[NH2+]C[C@@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)C(C)C

InChI 1/C15H22Cl2N2O/c1-10(2)14(9-18-3)19(4)15(20)8-11-5-6-12(16)13(17)7-11/h5-7,10,14,18H,8-9H2,1-4H3/p+1/fC15H23Cl2N2O/h18H/q+1

InChI_3D 1S/C15H22Cl2N2O/c1-10(2)14(9-18-3)19(4)15(20)8-11-5-6-12(16)13(17)7-11/h5-7,10,14,18H,8-9H2,1-4H3/p+1/t14-/m1/s1

AuxInfo 1/1/N:8,9,10,11,1,2,3,12,13,14,4,5,6,15,7,19,20,16,17,18/E:(1,2)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCN+NOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;s4s7;;s8s9;s13s14;s10s13;s7s11s15;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;4.6942,-1.8741,0;3.3276,-2.2381,0;5.8339,2.0884,0;3.4663,.9937,0;1.7328,-.0038,0;4.8314,.3578,0;3.8289,-1.3728,0;4.3301,-.5075,0;5.3327,1.2231,0;3.4648,-.0063,0;2.5966,-1.505,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.4436,-2.3067,0;5.1268,-2.1247,0;4.9448,-1.4414,0;2.895,-1.9875,0;3.7603,-2.4888,0;3.077,-2.6708,0;6.2666,1.8377,0;5.4013,2.339,0;6.0845,2.521,0;2.9663,.9945,0;3.9663,.993,0;3.467,1.4937,0;1.9834,.4289,0;1.4822,-.4364,0;5.2641,.1071,0;4.3988,.6084,0;3.3962,-1.1222,0;4.7628,-.7582,0;4.9,1.4737,0;5.7653,.9724,0;

Duplicates CHEMBL107358_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107358_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107358_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107358_p7.sdf

Formula	C₁₅H₂₃Cl₂N₂O
MW	318.27
InChIKey	AVOVCWHTBKAYRG-QDSPXZOBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	2.2121
PSA	36.92
MR	87.0394
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.83402
PM7_Total_Energy_ev	-3348.54486
PM7_Electronic_Energy_ev	-25252.53307
PM7_Dipole_Debye	19.59562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.78
PM7_LUMO_Energy_ev	-3.465
PM7_COSMO_Area_square_ang	337.66
PM7_COSMO_Volue_cubic_ang	393.72
PM7_Electron_Affinity_ev	3.465
PM7_Ionization_Energy_ev	11.78
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-7.6225
PM7_Electronigativity_ev	7.6225
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	6.987673631990379
OPENEYE_Name	[(2~{S})-2-[[2-(3,4-dichlorophenyl)acetyl]-methyl-amino]-3-methyl-butyl]-methyl-ammonium
SMILES	c1cc(c(cc1CC(=O)N(C)C(C[NH2+]C)C(C)C)Cl)Cl
Canonical_SMILES	C[NH2+]C[C@@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)C(C)C
InChI	1/C15H22Cl2N2O/c1-10(2)14(9-18-3)19(4)15(20)8-11-5-6-12(16)13(17)7-11/h5-7,10,14,18H,8-9H2,1-4H3/p+1/fC15H23Cl2N2O/h18H/q+1
InChI_3D	1S/C15H22Cl2N2O/c1-10(2)14(9-18-3)19(4)15(20)8-11-5-6-12(16)13(17)7-11/h5-7,10,14,18H,8-9H2,1-4H3/p+1/t14-/m1/s1
AuxInfo	1/1/N:8,9,10,11,1,2,3,12,13,14,4,5,6,15,7,19,20,16,17,18/E:(1,2)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCN+NOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;s4s7;;s8s9;s13s14;s10s13;s7s11s15;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.5981,-.505,0;4.6942,-1.8741,0;3.3276,-2.2381,0;5.8339,2.0884,0;3.4663,.9937,0;1.7328,-.0038,0;4.8314,.3578,0;3.8289,-1.3728,0;4.3301,-.5075,0;5.3327,1.2231,0;3.4648,-.0063,0;2.5966,-1.505,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.4436,-2.3067,0;5.1268,-2.1247,0;4.9448,-1.4414,0;2.895,-1.9875,0;3.7603,-2.4888,0;3.077,-2.6708,0;6.2666,1.8377,0;5.4013,2.339,0;6.0845,2.521,0;2.9663,.9945,0;3.9663,.993,0;3.467,1.4937,0;1.9834,.4289,0;1.4822,-.4364,0;5.2641,.1071,0;4.3988,.6084,0;3.3962,-1.1222,0;4.7628,-.7582,0;4.9,1.4737,0;5.7653,.9724,0;
Duplicates	CHEMBL107358_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107358_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107358_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107358_p7.sdf