CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101909_p7 (2055)

Formula C₁₈H₂₇Cl₂N₂

MW 342.33

InChIKey XCOGIMDBQHELKZ-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 4

Unbranched_Chain 1

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 5.46

logP 3.353

PSA 7.68

MR 101.042

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.24295

PM7_Total_Energy_ev -3475.40169

PM7_Electronic_Energy_ev -29626.55188

PM7_Dipole_Debye 10.30905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.542

PM7_LUMO_Energy_ev -3.908

PM7_COSMO_Area_square_ang 338.05

PM7_COSMO_Volue_cubic_ang 426.53

PM7_Electron_Affinity_ev 3.908

PM7_Ionization_Energy_ev 12.542

PM7_Energy_Gap_ev 8.634

PM7_Global_Hardness_ev 4.317

PM7_Global_Softness_ev 0.23164234422052352

PM7_Chemical_Potential_ev -8.225

PM7_Electronigativity_ev 8.225

PM7_Back_Donation_Energy_ev -1.07925

PM7_Electrophilicity_ev 7.835374681491777

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

SMILES c1cc(c(cc1C[NH+](C2CCCCC2N3CCCC3)C)Cl)Cl

Canonical_SMILES C[N@@H+]([C@H]1CCCC[C@H]1N1CCCC1)Cc1ccc(c(c1)Cl)Cl

InChI 1/C18H26Cl2N2/c1-21(13-14-8-9-15(19)16(20)12-14)17-6-2-3-7-18(17)22-10-4-5-11-22/h8-9,12,17-18H,2-7,10-11,13H2,1H3/p+1/fC18H27Cl2N2/h21H/q+1

InChI_3D 1S/C18H26Cl2N2/c1-21(13-14-8-9-15(19)16(20)12-14)17-6-2-3-7-18(17)22-10-4-5-11-22/h8-9,12,17-18H,2-7,10-11,13H2,1H3/p+1/t17-,18+/m0/s1

AuxInfo 1/1/N:17,8,7,9,10,12,11,1,2,13,14,3,18,4,5,6,16,15,21,22,20,19/E:(4,5)(10,11)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNN+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s9;s7;s8;s9;s10;s11;s12s15;;s4;s13s14s15;s16s17s18;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;s20;/rC:4.0988,.6162,0;4.9634,.1138,0;4.9663,2.1189,0;4.0958,1.6163,0;5.8339,.6164,0;5.8397,1.6216,0;-1.1333,3.1303,0;-.7973,4.0722,0;;1.0015,0,0;-.49,2.3646,0;.192,4.2502,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;.8453,3.4863,0;2.8609,3.4804,0;3.229,2.1149,0;.5008,1.5426,0;2.3622,2.6136,0;6.6985,.114,0;6.7057,2.1216,0;3.6658,.3662,0;4.9627,-.3862,0;4.9648,2.6189,0;-1.4537,2.7464,0;-1.5674,3.3783,0;-1.2902,4.1563,0;-.7995,4.5722,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.3178,1.8952,0;-.9227,2.1139,0;.0184,4.7191,0;.6232,4.5034,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9916,2.4556,0;1.1646,3.8711,0;3.2943,3.2311,0;2.4275,3.7297,0;3.1102,3.9138,0;2.9797,1.6815,0;3.4783,2.5483,0;2.1129,2.1802,0;

Duplicates CHEMBL101909_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101909_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101909_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101909_p7.sdf

Formula	C₁₈H₂₇Cl₂N₂
MW	342.33
InChIKey	XCOGIMDBQHELKZ-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	4
Unbranched_Chain	1
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	5.46
logP	3.353
PSA	7.68
MR	101.042
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.24295
PM7_Total_Energy_ev	-3475.40169
PM7_Electronic_Energy_ev	-29626.55188
PM7_Dipole_Debye	10.30905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.542
PM7_LUMO_Energy_ev	-3.908
PM7_COSMO_Area_square_ang	338.05
PM7_COSMO_Volue_cubic_ang	426.53
PM7_Electron_Affinity_ev	3.908
PM7_Ionization_Energy_ev	12.542
PM7_Energy_Gap_ev	8.634
PM7_Global_Hardness_ev	4.317
PM7_Global_Softness_ev	0.23164234422052352
PM7_Chemical_Potential_ev	-8.225
PM7_Electronigativity_ev	8.225
PM7_Back_Donation_Energy_ev	-1.07925
PM7_Electrophilicity_ev	7.835374681491777
OPENEYE_Name	(~{R})-(3,4-dichlorophenyl)methyl-methyl-[(1~{S},2~{R})-2-pyrrolidin-1-ylcyclohexyl]ammonium
SMILES	c1cc(c(cc1C[NH+](C2CCCCC2N3CCCC3)C)Cl)Cl
Canonical_SMILES	C[N@@H+]([C@H]1CCCC[C@H]1N1CCCC1)Cc1ccc(c(c1)Cl)Cl
InChI	1/C18H26Cl2N2/c1-21(13-14-8-9-15(19)16(20)12-14)17-6-2-3-7-18(17)22-10-4-5-11-22/h8-9,12,17-18H,2-7,10-11,13H2,1H3/p+1/fC18H27Cl2N2/h21H/q+1
InChI_3D	1S/C18H26Cl2N2/c1-21(13-14-8-9-15(19)16(20)12-14)17-6-2-3-7-18(17)22-10-4-5-11-22/h8-9,12,17-18H,2-7,10-11,13H2,1H3/p+1/t17-,18+/m0/s1
AuxInfo	1/1/N:17,8,7,9,10,12,11,1,2,13,14,3,18,4,5,6,16,15,21,22,20,19/E:(4,5)(10,11)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNN+ClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;;s9;s7;s8;s9;s10;s11;s12s15;;s4;s13s14s15;s16s17s18;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;s20;/rC:4.0988,.6162,0;4.9634,.1138,0;4.9663,2.1189,0;4.0958,1.6163,0;5.8339,.6164,0;5.8397,1.6216,0;-1.1333,3.1303,0;-.7973,4.0722,0;;1.0015,0,0;-.49,2.3646,0;.192,4.2502,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;.8453,3.4863,0;2.8609,3.4804,0;3.229,2.1149,0;.5008,1.5426,0;2.3622,2.6136,0;6.6985,.114,0;6.7057,2.1216,0;3.6658,.3662,0;4.9627,-.3862,0;4.9648,2.6189,0;-1.4537,2.7464,0;-1.5674,3.3783,0;-1.2902,4.1563,0;-.7995,4.5722,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.3178,1.8952,0;-.9227,2.1139,0;.0184,4.7191,0;.6232,4.5034,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9916,2.4556,0;1.1646,3.8711,0;3.2943,3.2311,0;2.4275,3.7297,0;3.1102,3.9138,0;2.9797,1.6815,0;3.4783,2.5483,0;2.1129,2.1802,0;
Duplicates	CHEMBL101909_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101909_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101909_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101909_p7.sdf