CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107461_p7 (7963)

Formula C₁₆H₂₅Cl₂N₂O

MW 332.29

InChIKey OHTBSGLCDUUXNN-CMTKARLXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 2.1634

PSA 24.75

MR 91.9407

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.22203

PM7_Total_Energy_ev -3498.38985

PM7_Electronic_Energy_ev -27509.42607

PM7_Dipole_Debye 19.70168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.704

PM7_LUMO_Energy_ev -3.638

PM7_COSMO_Area_square_ang 351.44

PM7_COSMO_Volue_cubic_ang 417.79

PM7_Electron_Affinity_ev 3.638

PM7_Ionization_Energy_ev 11.704

PM7_Energy_Gap_ev 8.066

PM7_Global_Hardness_ev 4.033

PM7_Global_Softness_ev 0.24795437639474338

PM7_Chemical_Potential_ev -7.671

PM7_Electronigativity_ev 7.671

PM7_Back_Donation_Energy_ev -1.00825

PM7_Electrophilicity_ev 7.295343540788495

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

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

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

InChI 1/C16H24Cl2N2O/c1-11(2)15(10-19(3)4)20(5)16(21)9-12-6-7-13(17)14(18)8-12/h6-8,11,15H,9-10H2,1-5H3/p+1/fC16H25Cl2N2O/h19H/q+1

InChI_3D 1S/C16H24Cl2N2O/c1-11(2)15(10-19(3)4)20(5)16(21)9-12-6-7-13(17)14(18)8-12/h6-8,11,15H,9-10H2,1-5H3/p+1/t15-/m1/s1

AuxInfo 1/1/N:8,9,11,12,10,1,2,3,13,14,15,4,5,6,16,7,20,21,18,17,19/E:(1,2)(3,4)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;;s4s7;;s8s9;s14s15;s7s10s16;s11s12s14;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.2471,-.881,0;6.3457,-.5194,0;5.9816,.8471,0;4.1153,.6178,0;4.8419,-3.1153,0;3.4754,-3.4794,0;2.3818,-.3797,0;4.4779,-1.7488,0;5.4804,-.0182,0;4.9791,-.8835,0;4.1138,-.3822,0;3.9766,-2.6141,0;3.2456,-1.881,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.095,-.9521,0;6.5963,-.0868,0;6.7783,-.7701,0;5.549,1.0978,0;6.4143,.5965,0;6.2323,1.2798,0;3.6153,.6185,0;4.6153,.6171,0;4.116,1.1178,0;5.0925,-2.6827,0;4.5913,-3.548,0;5.2746,-3.3659,0;3.0427,-3.2287,0;3.908,-3.73,0;3.2247,-3.912,0;2.6324,.053,0;2.1311,-.8123,0;4.9105,-1.9994,0;4.0452,-1.4981,0;5.0477,.2325,0;5.4118,-1.1341,0;3.544,-2.3634,0;

Duplicates CHEMBL107461_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107461_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107461_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107461_p7.sdf

Formula	C₁₆H₂₅Cl₂N₂O
MW	332.29
InChIKey	OHTBSGLCDUUXNN-CMTKARLXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	2.1634
PSA	24.75
MR	91.9407
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.22203
PM7_Total_Energy_ev	-3498.38985
PM7_Electronic_Energy_ev	-27509.42607
PM7_Dipole_Debye	19.70168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.704
PM7_LUMO_Energy_ev	-3.638
PM7_COSMO_Area_square_ang	351.44
PM7_COSMO_Volue_cubic_ang	417.79
PM7_Electron_Affinity_ev	3.638
PM7_Ionization_Energy_ev	11.704
PM7_Energy_Gap_ev	8.066
PM7_Global_Hardness_ev	4.033
PM7_Global_Softness_ev	0.24795437639474338
PM7_Chemical_Potential_ev	-7.671
PM7_Electronigativity_ev	7.671
PM7_Back_Donation_Energy_ev	-1.00825
PM7_Electrophilicity_ev	7.295343540788495
OPENEYE_Name	[(2~{S})-2-[[2-(3,4-dichlorophenyl)acetyl]-methyl-amino]-3-methyl-butyl]-dimethyl-ammonium
SMILES	c1cc(c(cc1CC(=O)N(C)C(C[NH+](C)C)C(C)C)Cl)Cl
Canonical_SMILES	C[NH+](C[C@@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)C(C)C)C
InChI	1/C16H24Cl2N2O/c1-11(2)15(10-19(3)4)20(5)16(21)9-12-6-7-13(17)14(18)8-12/h6-8,11,15H,9-10H2,1-5H3/p+1/fC16H25Cl2N2O/h19H/q+1
InChI_3D	1S/C16H24Cl2N2O/c1-11(2)15(10-19(3)4)20(5)16(21)9-12-6-7-13(17)14(18)8-12/h6-8,11,15H,9-10H2,1-5H3/p+1/t15-/m1/s1
AuxInfo	1/1/N:8,9,11,12,10,1,2,3,13,14,15,4,5,6,16,7,20,21,18,17,19/E:(1,2)(3,4)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;;s4s7;;s8s9;s14s15;s7s10s16;s11s12s14;d7;s5;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.2471,-.881,0;6.3457,-.5194,0;5.9816,.8471,0;4.1153,.6178,0;4.8419,-3.1153,0;3.4754,-3.4794,0;2.3818,-.3797,0;4.4779,-1.7488,0;5.4804,-.0182,0;4.9791,-.8835,0;4.1138,-.3822,0;3.9766,-2.6141,0;3.2456,-1.881,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.095,-.9521,0;6.5963,-.0868,0;6.7783,-.7701,0;5.549,1.0978,0;6.4143,.5965,0;6.2323,1.2798,0;3.6153,.6185,0;4.6153,.6171,0;4.116,1.1178,0;5.0925,-2.6827,0;4.5913,-3.548,0;5.2746,-3.3659,0;3.0427,-3.2287,0;3.908,-3.73,0;3.2247,-3.912,0;2.6324,.053,0;2.1311,-.8123,0;4.9105,-1.9994,0;4.0452,-1.4981,0;5.0477,.2325,0;5.4118,-1.1341,0;3.544,-2.3634,0;
Duplicates	CHEMBL107461_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107461_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107461_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107461_p7.sdf