CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103519_p7 (3629)

Formula C₂₂H₃₃Cl₂N₂

MW 396.42

InChIKey KUFHVKLXHYGCLV-KXLSWFAWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 7

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 6.32

logP 4.1757

PSA 7.68

MR 118.156

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.97246

PM7_Total_Energy_ev -4047.13083

PM7_Electronic_Energy_ev -37525.7798

PM7_Dipole_Debye 11.78423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.006

PM7_LUMO_Energy_ev -3.241

PM7_COSMO_Area_square_ang 405.27

PM7_COSMO_Volue_cubic_ang 506.42

PM7_Electron_Affinity_ev 3.241

PM7_Ionization_Energy_ev 12.006

PM7_Energy_Gap_ev 8.765

PM7_Global_Hardness_ev 4.3825

PM7_Global_Softness_ev 0.22818026240730177

PM7_Chemical_Potential_ev -7.6235

PM7_Electronigativity_ev 7.6235

PM7_Back_Donation_Energy_ev -1.095625

PM7_Electrophilicity_ev 6.630661979463777

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

SMILES c1cc(c(cc1CC[NH+](C2CCCCC2N3CCCC3)CC4CC4)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)CC[N@@H+]([C@H]1CCCC[C@H]1N1CCCC1)CC1CC1

InChI 1/C22H32Cl2N2/c23-19-10-9-17(15-20(19)24)11-14-26(16-18-7-8-18)22-6-2-1-5-21(22)25-12-3-4-13-25/h9-10,15,18,21-22H,1-8,11-14,16H2/p+1/fC22H33Cl2N2/h26H/q+1

InChI_3D 1S/C22H32Cl2N2/c23-19-10-9-17(15-20(19)24)11-14-26(16-18-7-8-18)22-6-2-1-5-21(22)25-12-3-4-13-25/h9-10,15,18,21-22H,1-8,11-14,16H2/p+1/t21-,22+/m1/s1

AuxInfo 1/1/N:7,8,9,10,13,14,11,12,1,2,20,15,16,22,3,21,4,17,5,6,18,19,25,26,23,24/E:(3,4)(7,8)(12,13)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNN+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s9;;s11;s7;s8;s9;s10;s11s12;s13;s14s18;s4;s17;s20;s15s16s18;s19s21s22;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s24;/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;5.3881,2.7603,0;5.7319,1.8212,0;-.4912,3.1146,0;.1909,5.0002,0;-.3065,.9518,0;1.3133,.9518,0;4.7447,1.9923,0;.4981,3.2926,0;.8442,4.2363,0;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;5.8207,3.0109,0;5.0663,3.1429,0;5.7332,1.3212,0;6.2241,1.9092,0;-.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;4.5748,1.522,0;.9905,3.2056,0;1.1635,4.6211,0;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 CHEMBL103519_p7;CHEMBL103849_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103519_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103519_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103519_p7.sdf

Formula	C₂₂H₃₃Cl₂N₂
MW	396.42
InChIKey	KUFHVKLXHYGCLV-KXLSWFAWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	7
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	6.32
logP	4.1757
PSA	7.68
MR	118.156
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.97246
PM7_Total_Energy_ev	-4047.13083
PM7_Electronic_Energy_ev	-37525.7798
PM7_Dipole_Debye	11.78423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.006
PM7_LUMO_Energy_ev	-3.241
PM7_COSMO_Area_square_ang	405.27
PM7_COSMO_Volue_cubic_ang	506.42
PM7_Electron_Affinity_ev	3.241
PM7_Ionization_Energy_ev	12.006
PM7_Energy_Gap_ev	8.765
PM7_Global_Hardness_ev	4.3825
PM7_Global_Softness_ev	0.22818026240730177
PM7_Chemical_Potential_ev	-7.6235
PM7_Electronigativity_ev	7.6235
PM7_Back_Donation_Energy_ev	-1.095625
PM7_Electrophilicity_ev	6.630661979463777
OPENEYE_Name	(~{R})-cyclopropylmethyl-[2-(3,4-dichlorophenyl)ethyl]-[(1~{S},2~{R})-2-pyrrolidin-1-ylcyclohexyl]ammonium
SMILES	c1cc(c(cc1CC[NH+](C2CCCCC2N3CCCC3)CC4CC4)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)CC[N@@H+]([C@H]1CCCC[C@H]1N1CCCC1)CC1CC1
InChI	1/C22H32Cl2N2/c23-19-10-9-17(15-20(19)24)11-14-26(16-18-7-8-18)22-6-2-1-5-21(22)25-12-3-4-13-25/h9-10,15,18,21-22H,1-8,11-14,16H2/p+1/fC22H33Cl2N2/h26H/q+1
InChI_3D	1S/C22H32Cl2N2/c23-19-10-9-17(15-20(19)24)11-14-26(16-18-7-8-18)22-6-2-1-5-21(22)25-12-3-4-13-25/h9-10,15,18,21-22H,1-8,11-14,16H2/p+1/t21-,22+/m1/s1
AuxInfo	1/1/N:7,8,9,10,13,14,11,12,1,2,20,15,16,22,3,21,4,17,5,6,18,19,25,26,23,24/E:(3,4)(7,8)(12,13)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNN+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s9;;s11;s7;s8;s9;s10;s11s12;s13;s14s18;s4;s17;s20;s15s16s18;s19s21s22;s5;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s24;/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;5.3881,2.7603,0;5.7319,1.8212,0;-.4912,3.1146,0;.1909,5.0002,0;-.3065,.9518,0;1.3133,.9518,0;4.7447,1.9923,0;.4981,3.2926,0;.8442,4.2363,0;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;5.8207,3.0109,0;5.0663,3.1429,0;5.7332,1.3212,0;6.2241,1.9092,0;-.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;4.5748,1.522,0;.9905,3.2056,0;1.1635,4.6211,0;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	CHEMBL103519_p7;CHEMBL103849_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103519_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103519_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103519_p7.sdf