CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104834_p7 (5035)

Formula C₁₈H₂₇Cl₂N₂

MW 342.33

InChIKey NREHOBGKKWFKES-OYZFWFQXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 3.4442

PSA 19.85

MR 100.947

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.39981

PM7_Total_Energy_ev -3475.87988

PM7_Electronic_Energy_ev -28111.07998

PM7_Dipole_Debye 13.33662

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.101

PM7_LUMO_Energy_ev -3.283

PM7_COSMO_Area_square_ang 364.24

PM7_COSMO_Volue_cubic_ang 424.43

PM7_Electron_Affinity_ev 3.283

PM7_Ionization_Energy_ev 12.101

PM7_Energy_Gap_ev 8.818

PM7_Global_Hardness_ev 4.409

PM7_Global_Softness_ev 0.22680880018144703

PM7_Chemical_Potential_ev -7.692

PM7_Electronigativity_ev 7.692

PM7_Back_Donation_Energy_ev -1.10225

PM7_Electrophilicity_ev 6.709782717169426

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

SMILES c1cc(c(cc1CC[NH2+]C2CCCCC2N3CCCC3)Cl)Cl

Canonical_SMILES Clc1ccc(cc1Cl)CC[NH2+][C@@H]1CCCC[C@@H]1N1CCCC1

InChI 1/C18H26Cl2N2/c19-15-8-7-14(13-16(15)20)9-10-21-17-5-1-2-6-18(17)22-11-3-4-12-22/h7-8,13,17-18,21H,1-6,9-12H2/p+1/fC18H27Cl2N2/h21H/q+1

InChI_3D 1S/C18H26Cl2N2/c19-15-8-7-14(13-16(15)20)9-10-21-17-5-1-2-6-18(17)22-11-3-4-12-22/h7-8,13,17-18,21H,1-6,9-12H2/p+1/t17-,18+/m1/s1

AuxInfo 1/1/N:8,7,9,10,12,11,1,2,17,18,13,14,3,4,5,6,16,15,21,22,20,19/E:(3,4)(11,12)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNN+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s9;s7;s8;s9;s10;s11;s12s15;s4;s17;s13s14s15;s16s18;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;s18;s18;s20;s20;/rC:3.5317,8.83,0;4.167,9.6023,0;4.8686,7.7239,0;3.8775,7.8916,0;5.1581,9.4346,0;5.5139,8.4946,0;-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;3.2389,7.1221,0;2.6003,6.3525,0;.5008,1.5426,0;1.9617,5.583,0;5.7933,10.207,0;6.4999,8.3277,0;3.0387,8.9134,0;3.992,10.0707,0;5.0415,7.2548,0;-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;1.2776,3.987,0;3.6237,6.8028,0;2.8541,7.4414,0;2.9851,6.0332,0;2.2155,6.6718,0;1.5769,5.9023,0;2.3465,5.2637,0;

Duplicates CHEMBL104834_p7;CHEMBL320828_p7;CHEMBL1979819_m1_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104834_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104834_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104834_p7.sdf

Formula	C₁₈H₂₇Cl₂N₂
MW	342.33
InChIKey	NREHOBGKKWFKES-OYZFWFQXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	3.4442
PSA	19.85
MR	100.947
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.39981
PM7_Total_Energy_ev	-3475.87988
PM7_Electronic_Energy_ev	-28111.07998
PM7_Dipole_Debye	13.33662
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.101
PM7_LUMO_Energy_ev	-3.283
PM7_COSMO_Area_square_ang	364.24
PM7_COSMO_Volue_cubic_ang	424.43
PM7_Electron_Affinity_ev	3.283
PM7_Ionization_Energy_ev	12.101
PM7_Energy_Gap_ev	8.818
PM7_Global_Hardness_ev	4.409
PM7_Global_Softness_ev	0.22680880018144703
PM7_Chemical_Potential_ev	-7.692
PM7_Electronigativity_ev	7.692
PM7_Back_Donation_Energy_ev	-1.10225
PM7_Electrophilicity_ev	6.709782717169426
OPENEYE_Name	2-(3,4-dichlorophenyl)ethyl-[(1~{R},2~{S})-2-pyrrolidin-1-ylcyclohexyl]ammonium
SMILES	c1cc(c(cc1CC[NH2+]C2CCCCC2N3CCCC3)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1Cl)CC[NH2+][C@@H]1CCCC[C@@H]1N1CCCC1
InChI	1/C18H26Cl2N2/c19-15-8-7-14(13-16(15)20)9-10-21-17-5-1-2-6-18(17)22-11-3-4-12-22/h7-8,13,17-18,21H,1-6,9-12H2/p+1/fC18H27Cl2N2/h21H/q+1
InChI_3D	1S/C18H26Cl2N2/c19-15-8-7-14(13-16(15)20)9-10-21-17-5-1-2-6-18(17)22-11-3-4-12-22/h7-8,13,17-18,21H,1-6,9-12H2/p+1/t17-,18+/m1/s1
AuxInfo	1/1/N:8,7,9,10,12,11,1,2,17,18,13,14,3,4,5,6,16,15,21,22,20,19/E:(3,4)(11,12)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNN+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s9;s7;s8;s9;s10;s11;s12s15;s4;s17;s13s14s15;s16s18;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;s18;s18;s20;s20;/rC:3.5317,8.83,0;4.167,9.6023,0;4.8686,7.7239,0;3.8775,7.8916,0;5.1581,9.4346,0;5.5139,8.4946,0;-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;3.2389,7.1221,0;2.6003,6.3525,0;.5008,1.5426,0;1.9617,5.583,0;5.7933,10.207,0;6.4999,8.3277,0;3.0387,8.9134,0;3.992,10.0707,0;5.0415,7.2548,0;-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;1.2776,3.987,0;3.6237,6.8028,0;2.8541,7.4414,0;2.9851,6.0332,0;2.2155,6.6718,0;1.5769,5.9023,0;2.3465,5.2637,0;
Duplicates	CHEMBL104834_p7;CHEMBL320828_p7;CHEMBL1979819_m1_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104834_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104834_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104834_p7.sdf