CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102695_p7 (2824)

Formula C₂₀H₃₁Cl₂N₂

MW 370.38

InChIKey FBINLPWZDBDJAV-KXCXWASWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.94

logP 3.7856

PSA 7.68

MR 110.656

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.80165

PM7_Total_Energy_ev -3775.39484

PM7_Electronic_Energy_ev -33363.7007

PM7_Dipole_Debye 12.55082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.042

PM7_LUMO_Energy_ev -3.26

PM7_COSMO_Area_square_ang 381.84

PM7_COSMO_Volue_cubic_ang 470.49

PM7_Electron_Affinity_ev 3.26

PM7_Ionization_Energy_ev 12.042

PM7_Energy_Gap_ev 8.782

PM7_Global_Hardness_ev 4.391

PM7_Global_Softness_ev 0.2277385561375541

PM7_Chemical_Potential_ev -7.651

PM7_Electronigativity_ev 7.651

PM7_Back_Donation_Energy_ev -1.09775

PM7_Electrophilicity_ev 6.665657139603735

OPENEYE_Name (~{R})-2-(3,4-dichlorophenyl)ethyl-ethyl-[(1~{R},2~{S})-2-pyrrolidin-1-ylcyclohexyl]ammonium

SMILES c1cc(c(cc1CC[NH+](C2CCCCC2N3CCCC3)CC)Cl)Cl

Canonical_SMILES CC[N@@H+]([C@@H]1CCCC[C@@H]1N1CCCC1)CCc1ccc(c(c1)Cl)Cl

InChI 1/C20H30Cl2N2/c1-2-23(14-11-16-9-10-17(21)18(22)15-16)19-7-3-4-8-20(19)24-12-5-6-13-24/h9-10,15,19-20H,2-8,11-14H2,1H3/p+1/fC20H31Cl2N2/h23H/q+1

InChI_3D 1S/C20H30Cl2N2/c1-2-23(14-11-16-9-10-17(21)18(22)15-16)19-7-3-4-8-20(19)24-12-5-6-13-24/h9-10,15,19-20H,2-8,11-14H2,1H3/p+1/t19-,20+/m1/s1

AuxInfo 1/1/N:17,19,8,7,9,10,12,11,1,2,18,13,14,20,3,4,5,6,16,15,23,24,22,21/E:(5,6)(12,13)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNN+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s9;s7;s8;s9;s10;s11;s12s15;;s4;s17;s18;s13s14s15;s16s19s20;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:4.8571,5.967,0;5.3596,6.8316,0;3.3544,6.8345,0;3.8571,5.964,0;4.8569,7.7021,0;3.8518,7.7079,0;-1.1345,3.8803,0;-.7984,4.8222,0;;1.0015,0,0;-.4912,3.1146,0;.1909,5.0002,0;-.3065,.9518,0;1.3133,.9518,0;.4981,3.2926,0;.8442,4.2363,0;4.0946,2.3663,0;3.3584,5.0972,0;3.2278,2.8649,0;2.8597,4.2304,0;.5008,1.5426,0;2.3611,3.3636,0;5.3594,8.5667,0;3.3517,8.5739,0;5.1071,5.534,0;5.8596,6.8309,0;2.8544,6.833,0;-1.4549,3.4964,0;-1.5686,4.1283,0;-1.2913,4.9063,0;-.8007,5.3222,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.319,2.6452,0;-.9238,2.8639,0;.0173,5.4691,0;.622,5.2534,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9905,3.2056,0;1.1635,4.6211,0;3.8453,1.9329,0;4.344,2.7997,0;4.528,2.1169,0;2.925,5.3465,0;3.7918,4.8479,0;3.4772,3.2983,0;2.9785,2.4315,0;2.4263,4.4797,0;3.2931,3.9811,0;2.1117,2.9302,0;

Duplicates CHEMBL102695_p7;CHEMBL103065_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102695_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102695_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102695_p7.sdf

Formula	C₂₀H₃₁Cl₂N₂
MW	370.38
InChIKey	FBINLPWZDBDJAV-KXCXWASWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.94
logP	3.7856
PSA	7.68
MR	110.656
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.80165
PM7_Total_Energy_ev	-3775.39484
PM7_Electronic_Energy_ev	-33363.7007
PM7_Dipole_Debye	12.55082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.042
PM7_LUMO_Energy_ev	-3.26
PM7_COSMO_Area_square_ang	381.84
PM7_COSMO_Volue_cubic_ang	470.49
PM7_Electron_Affinity_ev	3.26
PM7_Ionization_Energy_ev	12.042
PM7_Energy_Gap_ev	8.782
PM7_Global_Hardness_ev	4.391
PM7_Global_Softness_ev	0.2277385561375541
PM7_Chemical_Potential_ev	-7.651
PM7_Electronigativity_ev	7.651
PM7_Back_Donation_Energy_ev	-1.09775
PM7_Electrophilicity_ev	6.665657139603735
OPENEYE_Name	(~{R})-2-(3,4-dichlorophenyl)ethyl-ethyl-[(1~{R},2~{S})-2-pyrrolidin-1-ylcyclohexyl]ammonium
SMILES	c1cc(c(cc1CC[NH+](C2CCCCC2N3CCCC3)CC)Cl)Cl
Canonical_SMILES	CC[N@@H+]([C@@H]1CCCC[C@@H]1N1CCCC1)CCc1ccc(c(c1)Cl)Cl
InChI	1/C20H30Cl2N2/c1-2-23(14-11-16-9-10-17(21)18(22)15-16)19-7-3-4-8-20(19)24-12-5-6-13-24/h9-10,15,19-20H,2-8,11-14H2,1H3/p+1/fC20H31Cl2N2/h23H/q+1
InChI_3D	1S/C20H30Cl2N2/c1-2-23(14-11-16-9-10-17(21)18(22)15-16)19-7-3-4-8-20(19)24-12-5-6-13-24/h9-10,15,19-20H,2-8,11-14H2,1H3/p+1/t19-,20+/m1/s1
AuxInfo	1/1/N:17,19,8,7,9,10,12,11,1,2,18,13,14,20,3,4,5,6,16,15,23,24,22,21/E:(5,6)(12,13)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCNN+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s9;s7;s8;s9;s10;s11;s12s15;;s4;s17;s18;s13s14s15;s16s19s20;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:4.8571,5.967,0;5.3596,6.8316,0;3.3544,6.8345,0;3.8571,5.964,0;4.8569,7.7021,0;3.8518,7.7079,0;-1.1345,3.8803,0;-.7984,4.8222,0;;1.0015,0,0;-.4912,3.1146,0;.1909,5.0002,0;-.3065,.9518,0;1.3133,.9518,0;.4981,3.2926,0;.8442,4.2363,0;4.0946,2.3663,0;3.3584,5.0972,0;3.2278,2.8649,0;2.8597,4.2304,0;.5008,1.5426,0;2.3611,3.3636,0;5.3594,8.5667,0;3.3517,8.5739,0;5.1071,5.534,0;5.8596,6.8309,0;2.8544,6.833,0;-1.4549,3.4964,0;-1.5686,4.1283,0;-1.2913,4.9063,0;-.8007,5.3222,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.319,2.6452,0;-.9238,2.8639,0;.0173,5.4691,0;.622,5.2534,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9905,3.2056,0;1.1635,4.6211,0;3.8453,1.9329,0;4.344,2.7997,0;4.528,2.1169,0;2.925,5.3465,0;3.7918,4.8479,0;3.4772,3.2983,0;2.9785,2.4315,0;2.4263,4.4797,0;3.2931,3.9811,0;2.1117,2.9302,0;
Duplicates	CHEMBL102695_p7;CHEMBL103065_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102695_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102695_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102695_p7.sdf