CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197506_p7 (2540380)

Formula C₂₇H₂₈Cl₂N₃O₂

MW 497.44

InChIKey BBVDAZWVTVADSO-WLKMLEIGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.16

logP 6.4777

PSA 62.58

MR 141.609

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.19283

PM7_Total_Energy_ev -5369.73733

PM7_Electronic_Energy_ev -53292.77402

PM7_Dipole_Debye 14.5646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.816

PM7_LUMO_Energy_ev -3.55

PM7_COSMO_Area_square_ang 447.72

PM7_COSMO_Volue_cubic_ang 583.91

PM7_Electron_Affinity_ev 3.55

PM7_Ionization_Energy_ev 11.816

PM7_Energy_Gap_ev 8.266

PM7_Global_Hardness_ev 4.133

PM7_Global_Softness_ev 0.24195499637067505

PM7_Chemical_Potential_ev -7.683

PM7_Electronigativity_ev 7.683

PM7_Back_Donation_Energy_ev -1.03325

PM7_Electrophilicity_ev 7.141118920880716

OPENEYE_Name (2~{S})-2-[(1~{R},2~{S},3~{S})-1-(1~{H}-benzimidazol-2-ylmethyl)-2-phenyl-piperidin-1-ium-3-yl]oxy-2-(3,5-dichlorophenyl)ethanol

SMILES c1ccc(cc1)C2C(CCC[NH+]2Cc3nc4ccccc4[nH]3)OC(c5cc(cc(c5)Cl)Cl)CO

Canonical_SMILES OC[C@H](c1cc(Cl)cc(c1)Cl)O[C@H]1CCC[N@@H+]([C@H]1c1ccccc1)Cc1nc2c([nH]1)cccc2

InChI 1/C27H27Cl2N3O2/c28-20-13-19(14-21(29)15-20)25(17-33)34-24-11-6-12-32(27(24)18-7-2-1-3-8-18)16-26-30-22-9-4-5-10-23(22)31-26/h1-5,7-10,13-15,24-25,27,33H,6,11-12,16-17H2,(H,30,31)/p+1/fC27H28Cl2N3O2/h30,32H/q+1

InChI_3D 1S/C27H27Cl2N3O2/c28-20-13-19(14-21(29)15-20)25(17-33)34-24-11-6-12-32(27(24)18-7-2-1-3-8-18)16-26-30-22-9-4-5-10-23(22)31-26/h1-5,7-10,13-15,24-25,27,33H,6,11-12,16-17H2,(H,30,31)/p+1/t24-,25+,27-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,20,6,7,8,9,21,22,10,11,12,25,26,13,14,17,18,15,16,24,27,19,23,33,34,28,29,30,31,32/E:(2,3)(4,5)(7,8)(9,10)(13,14)(20,21)(22,23)(28,29)(30,31)/F:1,2,3,5,4,20,6,7,9,8,21,22,10,11,12,25,26,13,14,17,18,16,15,24,27,19,23,33,34,29,28,30,31,32/E:(2,3)(7,8)(13,14)(20,21)(28,29)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;;d6s7;d10s11;d8;d9s15;s10d12;d11s12;;;s20;s20;s13;s21s23;s19;;s14s26;s15d19;s16s19;s22s23s25;s26;s24s27;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s29;s31;s30;/rC:5.1218,4.1063,0;6.1219,4.1033,0;4.6143,3.2446,0;;0,1.0058,0;6.6194,3.2299,0;5.1118,2.3712,0;.868,-.4979,0;.868,1.5137,0;11.013,4.0804,0;9.5141,4.9545,0;11.0204,5.8155,0;6.1169,2.3594,0;10.013,4.0818,0;1.736,-.0013,0;1.736,1.0058,0;11.5193,4.9428,0;10.0154,5.8257,0;3.2858,.5022,0;6.634,-1.1358,0;7.5734,-.7928,0;5.8652,-.4882,0;6.983,.8388,0;7.7518,.1912,0;4.2858,.5023,0;9.9982,2.0663,0;9.1336,2.5688,0;2.6938,-.3126,0;2.6938,1.3168,0;6.0358,.5024,0;10.8628,1.5638,0;8.6311,1.7042,0;12.5193,4.937,0;9.5191,6.6939,0;4.8744,4.5408,0;6.3738,4.5353,0;4.1143,3.2483,0;-.4327,-.2506,0;-.4337,1.2545,0;7.1194,3.2284,0;4.858,1.9404,0;.8677,-.9979,0;.868,2.0137,0;11.2611,3.6463,0;9.0142,4.9552,0;11.2736,6.2466,0;6.884,-1.5688,0;6.2507,-1.4568,0;8.0734,-.7943,0;7.6597,-1.2853,0;5.6152,-.9212,0;5.395,-.3181,0;7.3672,1.1587,0;8.221,.0183,0;4.2858,1.0023,0;4.2858,.0023,0;9.747,1.634,0;10.2494,2.4986,0;8.7013,2.82,0;2.8483,1.7923,0;11.2965,1.8125,0;5.9509,.9951,0;

Duplicates CHEMBL5197506_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197506_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197506_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197506_p7.sdf

Formula	C₂₇H₂₈Cl₂N₃O₂
MW	497.44
InChIKey	BBVDAZWVTVADSO-WLKMLEIGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.16
logP	6.4777
PSA	62.58
MR	141.609
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.19283
PM7_Total_Energy_ev	-5369.73733
PM7_Electronic_Energy_ev	-53292.77402
PM7_Dipole_Debye	14.5646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.816
PM7_LUMO_Energy_ev	-3.55
PM7_COSMO_Area_square_ang	447.72
PM7_COSMO_Volue_cubic_ang	583.91
PM7_Electron_Affinity_ev	3.55
PM7_Ionization_Energy_ev	11.816
PM7_Energy_Gap_ev	8.266
PM7_Global_Hardness_ev	4.133
PM7_Global_Softness_ev	0.24195499637067505
PM7_Chemical_Potential_ev	-7.683
PM7_Electronigativity_ev	7.683
PM7_Back_Donation_Energy_ev	-1.03325
PM7_Electrophilicity_ev	7.141118920880716
OPENEYE_Name	(2~{S})-2-[(1~{R},2~{S},3~{S})-1-(1~{H}-benzimidazol-2-ylmethyl)-2-phenyl-piperidin-1-ium-3-yl]oxy-2-(3,5-dichlorophenyl)ethanol
SMILES	c1ccc(cc1)C2C(CCC[NH+]2Cc3nc4ccccc4[nH]3)OC(c5cc(cc(c5)Cl)Cl)CO
Canonical_SMILES	OC[C@H](c1cc(Cl)cc(c1)Cl)O[C@H]1CCC[N@@H+]([C@H]1c1ccccc1)Cc1nc2c([nH]1)cccc2
InChI	1/C27H27Cl2N3O2/c28-20-13-19(14-21(29)15-20)25(17-33)34-24-11-6-12-32(27(24)18-7-2-1-3-8-18)16-26-30-22-9-4-5-10-23(22)31-26/h1-5,7-10,13-15,24-25,27,33H,6,11-12,16-17H2,(H,30,31)/p+1/fC27H28Cl2N3O2/h30,32H/q+1
InChI_3D	1S/C27H27Cl2N3O2/c28-20-13-19(14-21(29)15-20)25(17-33)34-24-11-6-12-32(27(24)18-7-2-1-3-8-18)16-26-30-22-9-4-5-10-23(22)31-26/h1-5,7-10,13-15,24-25,27,33H,6,11-12,16-17H2,(H,30,31)/p+1/t24-,25+,27-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,20,6,7,8,9,21,22,10,11,12,25,26,13,14,17,18,15,16,24,27,19,23,33,34,28,29,30,31,32/E:(2,3)(4,5)(7,8)(9,10)(13,14)(20,21)(22,23)(28,29)(30,31)/F:1,2,3,5,4,20,6,7,9,8,21,22,10,11,12,25,26,13,14,17,18,16,15,24,27,19,23,33,34,29,28,30,31,32/E:(2,3)(7,8)(13,14)(20,21)(28,29)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;;d6s7;d10s11;d8;d9s15;s10d12;d11s12;;;s20;s20;s13;s21s23;s19;;s14s26;s15d19;s16s19;s22s23s25;s26;s24s27;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s29;s31;s30;/rC:5.1218,4.1063,0;6.1219,4.1033,0;4.6143,3.2446,0;;0,1.0058,0;6.6194,3.2299,0;5.1118,2.3712,0;.868,-.4979,0;.868,1.5137,0;11.013,4.0804,0;9.5141,4.9545,0;11.0204,5.8155,0;6.1169,2.3594,0;10.013,4.0818,0;1.736,-.0013,0;1.736,1.0058,0;11.5193,4.9428,0;10.0154,5.8257,0;3.2858,.5022,0;6.634,-1.1358,0;7.5734,-.7928,0;5.8652,-.4882,0;6.983,.8388,0;7.7518,.1912,0;4.2858,.5023,0;9.9982,2.0663,0;9.1336,2.5688,0;2.6938,-.3126,0;2.6938,1.3168,0;6.0358,.5024,0;10.8628,1.5638,0;8.6311,1.7042,0;12.5193,4.937,0;9.5191,6.6939,0;4.8744,4.5408,0;6.3738,4.5353,0;4.1143,3.2483,0;-.4327,-.2506,0;-.4337,1.2545,0;7.1194,3.2284,0;4.858,1.9404,0;.8677,-.9979,0;.868,2.0137,0;11.2611,3.6463,0;9.0142,4.9552,0;11.2736,6.2466,0;6.884,-1.5688,0;6.2507,-1.4568,0;8.0734,-.7943,0;7.6597,-1.2853,0;5.6152,-.9212,0;5.395,-.3181,0;7.3672,1.1587,0;8.221,.0183,0;4.2858,1.0023,0;4.2858,.0023,0;9.747,1.634,0;10.2494,2.4986,0;8.7013,2.82,0;2.8483,1.7923,0;11.2965,1.8125,0;5.9509,.9951,0;
Duplicates	CHEMBL5197506_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197506_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197506_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197506_p7.sdf