CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104992_p7 (5190)

Formula C₂₁H₃₃Cl₂N₂

MW 384.41

InChIKey SNRSWLYCALRVHB-PJWJWWARNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 3

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 6.44

logP 4.1757

PSA 7.68

MR 115.463

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.65285

PM7_Total_Energy_ev -3925.38082

PM7_Electronic_Energy_ev -35707.45128

PM7_Dipole_Debye 12.51395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.026

PM7_LUMO_Energy_ev -3.238

PM7_COSMO_Area_square_ang 398.56

PM7_COSMO_Volue_cubic_ang 496.67

PM7_Electron_Affinity_ev 3.238

PM7_Ionization_Energy_ev 12.026

PM7_Energy_Gap_ev 8.788

PM7_Global_Hardness_ev 4.394

PM7_Global_Softness_ev 0.2275830678197542

PM7_Chemical_Potential_ev -7.632

PM7_Electronigativity_ev 7.632

PM7_Back_Donation_Energy_ev -1.0985

PM7_Electrophilicity_ev 6.62806372325899

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

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

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

InChI 1/C21H32Cl2N2/c1-2-12-24(15-11-17-9-10-18(22)19(23)16-17)20-7-3-4-8-21(20)25-13-5-6-14-25/h9-10,16,20-21H,2-8,11-15H2,1H3/p+1/fC21H33Cl2N2/h24H/q+1

InChI_3D 1S/C21H32Cl2N2/c1-2-12-24(15-11-17-9-10-18(22)19(23)16-17)20-7-3-4-8-21(20)25-13-5-6-14-25/h9-10,16,20-21H,2-8,11-15H2,1H3/p+1/t20-,21+/m0/s1

AuxInfo 1/1/N:17,19,8,7,9,10,12,11,1,2,18,21,13,14,20,3,4,5,6,16,15,24,25,23,22/E:(5,6)(13,14)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNN+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s9;s7;s8;s9;s10;s11;s12s15;;s4;s17;s18;s19;s13s14s15;s16s20s21;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;s21;s21;s23;/rC:4.9644,.8676,0;5.829,.3651,0;5.8319,2.3703,0;4.9614,1.8676,0;6.6995,.8678,0;6.7054,1.8729,0;-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;3.8571,5.964,0;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;7.5641,.3653,0;7.5714,2.373,0;4.5314,.6175,0;5.8284,-.1349,0;5.8304,2.8703,0;-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;3.4237,6.2133,0;4.2905,5.7146,0;4.1064,6.3974,0;4.344,2.7997,0;3.8453,1.9329,0;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 CHEMBL104992_p7;CHEMBL316797_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104992_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104992_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104992_p7.sdf

Formula	C₂₁H₃₃Cl₂N₂
MW	384.41
InChIKey	SNRSWLYCALRVHB-PJWJWWARNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	3
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	6.44
logP	4.1757
PSA	7.68
MR	115.463
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.65285
PM7_Total_Energy_ev	-3925.38082
PM7_Electronic_Energy_ev	-35707.45128
PM7_Dipole_Debye	12.51395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.026
PM7_LUMO_Energy_ev	-3.238
PM7_COSMO_Area_square_ang	398.56
PM7_COSMO_Volue_cubic_ang	496.67
PM7_Electron_Affinity_ev	3.238
PM7_Ionization_Energy_ev	12.026
PM7_Energy_Gap_ev	8.788
PM7_Global_Hardness_ev	4.394
PM7_Global_Softness_ev	0.2275830678197542
PM7_Chemical_Potential_ev	-7.632
PM7_Electronigativity_ev	7.632
PM7_Back_Donation_Energy_ev	-1.0985
PM7_Electrophilicity_ev	6.62806372325899
OPENEYE_Name	(~{R})-2-(3,4-dichlorophenyl)ethyl-propyl-[(1~{S},2~{R})-2-pyrrolidin-1-ylcyclohexyl]ammonium
SMILES	c1cc(c(cc1CC[NH+](C2CCCCC2N3CCCC3)CCC)Cl)Cl
Canonical_SMILES	CCC[N@@H+]([C@H]1CCCC[C@H]1N1CCCC1)CCc1ccc(c(c1)Cl)Cl
InChI	1/C21H32Cl2N2/c1-2-12-24(15-11-17-9-10-18(22)19(23)16-17)20-7-3-4-8-21(20)25-13-5-6-14-25/h9-10,16,20-21H,2-8,11-15H2,1H3/p+1/fC21H33Cl2N2/h24H/q+1
InChI_3D	1S/C21H32Cl2N2/c1-2-12-24(15-11-17-9-10-18(22)19(23)16-17)20-7-3-4-8-21(20)25-13-5-6-14-25/h9-10,16,20-21H,2-8,11-15H2,1H3/p+1/t20-,21+/m0/s1
AuxInfo	1/1/N:17,19,8,7,9,10,12,11,1,2,18,21,13,14,20,3,4,5,6,16,15,24,25,23,22/E:(5,6)(13,14)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCNN+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s9;s7;s8;s9;s10;s11;s12s15;;s4;s17;s18;s19;s13s14s15;s16s20s21;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;s21;s21;s23;/rC:4.9644,.8676,0;5.829,.3651,0;5.8319,2.3703,0;4.9614,1.8676,0;6.6995,.8678,0;6.7054,1.8729,0;-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;3.8571,5.964,0;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;7.5641,.3653,0;7.5714,2.373,0;4.5314,.6175,0;5.8284,-.1349,0;5.8304,2.8703,0;-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;3.4237,6.2133,0;4.2905,5.7146,0;4.1064,6.3974,0;4.344,2.7997,0;3.8453,1.9329,0;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	CHEMBL104992_p7;CHEMBL316797_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104992_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104992_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104992_p7.sdf