CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110867_p7 (11773)

Formula C₁₈H₂₉Cl₂N₂O

MW 360.35

InChIKey SVHPDAAYXWKFOA-NPODRCCCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 2

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 4.86

logP 2.9436

PSA 24.75

MR 101.555

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.32072

PM7_Total_Energy_ev -3798.46861

PM7_Electronic_Energy_ev -31986.92406

PM7_Dipole_Debye 18.60369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.667

PM7_LUMO_Energy_ev -3.4

PM7_COSMO_Area_square_ang 379.92

PM7_COSMO_Volue_cubic_ang 462.93

PM7_Electron_Affinity_ev 3.4

PM7_Ionization_Energy_ev 11.667

PM7_Energy_Gap_ev 8.267

PM7_Global_Hardness_ev 4.1335

PM7_Global_Softness_ev 0.241925728801258

PM7_Chemical_Potential_ev -7.5335

PM7_Electronigativity_ev 7.5335

PM7_Back_Donation_Energy_ev -1.033375

PM7_Electrophilicity_ev 6.865080712471271

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

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

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

InChI 1/C18H28Cl2N2O/c1-6-22(7-2)12-17(13(3)4)21(5)18(23)11-14-8-9-15(19)16(20)10-14/h8-10,13,17H,6-7,11-12H2,1-5H3/p+1/fC18H29Cl2N2O/h22H/q+1

InChI_3D 1S/C18H28Cl2N2O/c1-6-22(7-2)12-17(13(3)4)21(5)18(23)11-14-8-9-15(19)16(20)10-14/h8-10,13,17H,6-7,11-12H2,1-5H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:8,9,10,11,12,14,15,1,2,3,13,16,17,4,5,6,18,7,22,23,19,20,21/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;;s4s7;s8;s9;;s10s11;s16s17;s7s12s18;s14s15s16;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;s15;s16;s16;s17;s18;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.2471,-.881,0;5.7072,-3.6166,0;2.9741,-4.3447,0;6.3457,-.5194,0;5.9816,.8471,0;4.1153,.6178,0;2.3818,-.3797,0;4.8419,-3.1153,0;3.4754,-3.4794,0;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;5.9578,-3.1839,0;5.4566,-4.0492,0;6.1399,-3.8672,0;3.4067,-4.5953,0;2.5414,-4.094,0;2.7235,-4.7773,0;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;2.6324,.053,0;2.1311,-.8123,0;4.5913,-3.548,0;5.0925,-2.6827,0;3.0427,-3.2287,0;3.908,-3.73,0;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 CHEMBL110867_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110867_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110867_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110867_p7.sdf

Formula	C₁₈H₂₉Cl₂N₂O
MW	360.35
InChIKey	SVHPDAAYXWKFOA-NPODRCCCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	2
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	4.86
logP	2.9436
PSA	24.75
MR	101.555
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.32072
PM7_Total_Energy_ev	-3798.46861
PM7_Electronic_Energy_ev	-31986.92406
PM7_Dipole_Debye	18.60369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.667
PM7_LUMO_Energy_ev	-3.4
PM7_COSMO_Area_square_ang	379.92
PM7_COSMO_Volue_cubic_ang	462.93
PM7_Electron_Affinity_ev	3.4
PM7_Ionization_Energy_ev	11.667
PM7_Energy_Gap_ev	8.267
PM7_Global_Hardness_ev	4.1335
PM7_Global_Softness_ev	0.241925728801258
PM7_Chemical_Potential_ev	-7.5335
PM7_Electronigativity_ev	7.5335
PM7_Back_Donation_Energy_ev	-1.033375
PM7_Electrophilicity_ev	6.865080712471271
OPENEYE_Name	[(2~{S})-2-[[2-(3,4-dichlorophenyl)acetyl]-methyl-amino]-3-methyl-butyl]-diethyl-ammonium
SMILES	c1cc(c(cc1CC(=O)N(C)C(C[NH+](CC)CC)C(C)C)Cl)Cl
Canonical_SMILES	CC[NH+](C[C@@H](N(C(=O)Cc1ccc(c(c1)Cl)Cl)C)C(C)C)CC
InChI	1/C18H28Cl2N2O/c1-6-22(7-2)12-17(13(3)4)21(5)18(23)11-14-8-9-15(19)16(20)10-14/h8-10,13,17H,6-7,11-12H2,1-5H3/p+1/fC18H29Cl2N2O/h22H/q+1
InChI_3D	1S/C18H28Cl2N2O/c1-6-22(7-2)12-17(13(3)4)21(5)18(23)11-14-8-9-15(19)16(20)10-14/h8-10,13,17H,6-7,11-12H2,1-5H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:8,9,10,11,12,14,15,1,2,3,13,16,17,4,5,6,18,7,22,23,19,20,21/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;;s4s7;s8;s9;;s10s11;s16s17;s7s12s18;s14s15s16;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;s15;s16;s16;s17;s18;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.2471,-.881,0;5.7072,-3.6166,0;2.9741,-4.3447,0;6.3457,-.5194,0;5.9816,.8471,0;4.1153,.6178,0;2.3818,-.3797,0;4.8419,-3.1153,0;3.4754,-3.4794,0;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;5.9578,-3.1839,0;5.4566,-4.0492,0;6.1399,-3.8672,0;3.4067,-4.5953,0;2.5414,-4.094,0;2.7235,-4.7773,0;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;2.6324,.053,0;2.1311,-.8123,0;4.5913,-3.548,0;5.0925,-2.6827,0;3.0427,-3.2287,0;3.908,-3.73,0;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	CHEMBL110867_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110867_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110867_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110867_p7.sdf