CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190438_s0_p7 (2532663)

Formula C₂₉H₃₁Cl₂NO₄

MW 528.47

InChIKey KVUBPLNOKTUSEP-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.09

logP 6.9965

PSA 71.2

MR 148.69

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.66933

PM7_Total_Energy_ev -5879.04094

PM7_Electronic_Energy_ev -58644.31816

PM7_Dipole_Debye 28.64672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.374

PM7_LUMO_Energy_ev -1.59

PM7_COSMO_Area_square_ang 481.13

PM7_COSMO_Volue_cubic_ang 635.55

PM7_Electron_Affinity_ev 1.59

PM7_Ionization_Energy_ev 7.374

PM7_Energy_Gap_ev 5.784

PM7_Global_Hardness_ev 2.892

PM7_Global_Softness_ev 0.3457814661134163

PM7_Chemical_Potential_ev -4.482

PM7_Electronigativity_ev 4.482

PM7_Back_Donation_Energy_ev -0.723

PM7_Electrophilicity_ev 3.473085062240664

OPENEYE_Name 4-[[(1~{R},2~{S},3~{S},6~{S})-3-[(1~{S})-1-(3,5-dichlorophenyl)-2-hydroxy-ethoxy]-6-methyl-2-phenyl-piperidin-1-ium-1-yl]methyl]-3-methyl-benzoate

SMILES c1ccc(cc1)C2C(CCC([NH+]2Cc3ccc(cc3C)C(=O)[O-])C)OC(c4cc(cc(c4)Cl)Cl)CO

Canonical_SMILES OC[C@H](c1cc(Cl)cc(c1)Cl)O[C@H]1CC[C@@H]([N@H+]([C@H]1c1ccccc1)Cc1ccc(cc1C)C(=O)O)C

InChI 1/C29H31Cl2NO4/c1-18-12-21(29(34)35)9-10-22(18)16-32-19(2)8-11-26(28(32)20-6-4-3-5-7-20)36-27(17-33)23-13-24(30)15-25(31)14-23/h3-7,9-10,12-15,19,26-28,33H,8,11,16-17H2,1-2H3,(H,34,35)/f/h32H

InChI_3D 1S/C29H31Cl2NO4/c1-18-12-21(29(34)35)9-10-22(18)16-32-19(2)8-11-26(28(32)20-6-4-3-5-7-20)36-27(17-33)23-13-24(30)15-25(31)14-23/h3-7,9-10,12-15,19,26-28,33H,8,11,16-17H2,1-2H3,(H,34,35)/p+1/t19-,26-,27+,28-/m0/s1

AuxInfo 1/1/N:25,26,1,2,3,5,6,21,4,7,20,8,9,10,11,27,28,15,24,13,12,14,16,17,18,23,29,22,19,35,36,30,33,31,32,34/E:(4,5)(6,7)(13,14)(24,25)(30,31)(34,35)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;s4d8;d5s6;s7;s8d14;d9s10;s9d11;d10s11;s12;;s20;s13;s20s22;s21;s15;s24;s14;;s16s28;s22s24s27;d19;s19;s28;s23s29;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s33;s30;/rC:2.1675,5.0312,0;2.8095,4.2645,0;1.1815,4.8643,0;-2.0714,5.8226,0;2.462,3.3213,0;.834,3.9211,0;-1.4271,5.0578,0;-3.4016,4.7085,0;5.9431,.5089,0;5.646,2.2184,0;7.2749,1.621,0;-3.0569,5.6528,0;1.4725,3.1448,0;-1.7718,4.1135,0;-2.7608,3.9341,0;5.2999,1.2746,0;6.9288,.6773,0;6.6352,2.3964,0;-3.6978,6.4204,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-3.1038,2.9948,0;-2.5903,1.1954,0;-1.1275,3.3488,0;3.7489,-.0126,0;3.5762,.9724,0;0,2.0104,0;-3.3535,7.3593,0;-4.683,6.2491,0;3.9216,-.9975,0;2.5912,.7997,0;7.5686,-.0912,0;6.9795,3.3352,0;2.3404,5.5004,0;3.3022,4.3501,0;.8622,5.2491,0;-1.8999,6.2923,0;2.783,2.9379,0;.341,3.8377,0;-.9347,5.1448,0;-3.8943,4.6237,0;5.7709,.0394,0;5.3244,2.6012,0;7.7678,1.7052,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;-2.6341,2.8233,0;-3.5734,3.1663,0;-3.2752,2.5251,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.2564,-.0989,0;4.2414,.0738,0;3.4898,1.4649,0;4.3913,-1.169,0;.3221,2.3928,0;

Duplicates CHEMBL5190438_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190438_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190438_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190438_s0_p7.sdf

Formula	C₂₉H₃₁Cl₂NO₄
MW	528.47
InChIKey	KVUBPLNOKTUSEP-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.09
logP	6.9965
PSA	71.2
MR	148.69
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.66933
PM7_Total_Energy_ev	-5879.04094
PM7_Electronic_Energy_ev	-58644.31816
PM7_Dipole_Debye	28.64672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.374
PM7_LUMO_Energy_ev	-1.59
PM7_COSMO_Area_square_ang	481.13
PM7_COSMO_Volue_cubic_ang	635.55
PM7_Electron_Affinity_ev	1.59
PM7_Ionization_Energy_ev	7.374
PM7_Energy_Gap_ev	5.784
PM7_Global_Hardness_ev	2.892
PM7_Global_Softness_ev	0.3457814661134163
PM7_Chemical_Potential_ev	-4.482
PM7_Electronigativity_ev	4.482
PM7_Back_Donation_Energy_ev	-0.723
PM7_Electrophilicity_ev	3.473085062240664
OPENEYE_Name	4-[[(1~{R},2~{S},3~{S},6~{S})-3-[(1~{S})-1-(3,5-dichlorophenyl)-2-hydroxy-ethoxy]-6-methyl-2-phenyl-piperidin-1-ium-1-yl]methyl]-3-methyl-benzoate
SMILES	c1ccc(cc1)C2C(CCC([NH+]2Cc3ccc(cc3C)C(=O)[O-])C)OC(c4cc(cc(c4)Cl)Cl)CO
Canonical_SMILES	OC[C@H](c1cc(Cl)cc(c1)Cl)O[C@H]1CC[C@@H]([N@H+]([C@H]1c1ccccc1)Cc1ccc(cc1C)C(=O)O)C
InChI	1/C29H31Cl2NO4/c1-18-12-21(29(34)35)9-10-22(18)16-32-19(2)8-11-26(28(32)20-6-4-3-5-7-20)36-27(17-33)23-13-24(30)15-25(31)14-23/h3-7,9-10,12-15,19,26-28,33H,8,11,16-17H2,1-2H3,(H,34,35)/f/h32H
InChI_3D	1S/C29H31Cl2NO4/c1-18-12-21(29(34)35)9-10-22(18)16-32-19(2)8-11-26(28(32)20-6-4-3-5-7-20)36-27(17-33)23-13-24(30)15-25(31)14-23/h3-7,9-10,12-15,19,26-28,33H,8,11,16-17H2,1-2H3,(H,34,35)/p+1/t19-,26-,27+,28-/m0/s1
AuxInfo	1/1/N:25,26,1,2,3,5,6,21,4,7,20,8,9,10,11,27,28,15,24,13,12,14,16,17,18,23,29,22,19,35,36,30,33,31,32,34/E:(4,5)(6,7)(13,14)(24,25)(30,31)(34,35)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;s4d8;d5s6;s7;s8d14;d9s10;s9d11;d10s11;s12;;s20;s13;s20s22;s21;s15;s24;s14;;s16s28;s22s24s27;d19;s19;s28;s23s29;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s33;s30;/rC:2.1675,5.0312,0;2.8095,4.2645,0;1.1815,4.8643,0;-2.0714,5.8226,0;2.462,3.3213,0;.834,3.9211,0;-1.4271,5.0578,0;-3.4016,4.7085,0;5.9431,.5089,0;5.646,2.2184,0;7.2749,1.621,0;-3.0569,5.6528,0;1.4725,3.1448,0;-1.7718,4.1135,0;-2.7608,3.9341,0;5.2999,1.2746,0;6.9288,.6773,0;6.6352,2.3964,0;-3.6978,6.4204,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-3.1038,2.9948,0;-2.5903,1.1954,0;-1.1275,3.3488,0;3.7489,-.0126,0;3.5762,.9724,0;0,2.0104,0;-3.3535,7.3593,0;-4.683,6.2491,0;3.9216,-.9975,0;2.5912,.7997,0;7.5686,-.0912,0;6.9795,3.3352,0;2.3404,5.5004,0;3.3022,4.3501,0;.8622,5.2491,0;-1.8999,6.2923,0;2.783,2.9379,0;.341,3.8377,0;-.9347,5.1448,0;-3.8943,4.6237,0;5.7709,.0394,0;5.3244,2.6012,0;7.7678,1.7052,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;-2.6341,2.8233,0;-3.5734,3.1663,0;-3.2752,2.5251,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.2564,-.0989,0;4.2414,.0738,0;3.4898,1.4649,0;4.3913,-1.169,0;.3221,2.3928,0;
Duplicates	CHEMBL5190438_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190438_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190438_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190438_s0_p7.sdf