CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190438_s0_p0 (2532662)

Formula C₂₉H₃₁Cl₂NO₄

MW 528.47

InChIKey KVUBPLNOKTUSEP-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 2

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 6.37

logP 6.7823

PSA 70

MR 147.727

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.54933

PM7_Total_Energy_ev -5881.40803

PM7_Electronic_Energy_ev -58312.48784

PM7_Dipole_Debye 4.05691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.99

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 483.83

PM7_COSMO_Volue_cubic_ang 634.53

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 8.99

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -4.797

PM7_Electronigativity_ev 4.797

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 2.7440029811590745

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-1-piperidyl]methyl]-3-methyl-benzoic acid

SMILES c1ccc(cc1)C2C(CCC(N2Cc3ccc(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([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/h34H

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)/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:25,26,1,2,3,5,6,21,4,7,20,8,9,10,11,27,28,15,24,13,12,14,16,17,18,23,29,22,19,35,36,30,33,32,31,34/E:(4,5)(6,7)(13,14)(24,25)(30,31)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s33;/rC:1.9082,4.3275,0;2.5503,3.5607,0;.9222,4.1606,0;.8721,7.0105,0;2.2027,2.6175,0;.5747,3.2173,0;.872,6.0104,0;-.8631,7.0155,0;5.9431,.5089,0;5.646,2.2184,0;7.2749,1.621,0;.0089,7.5155,0;1.2132,2.441,0;0,5.5104,0;-.872,6.0104,0;5.2999,1.2746,0;6.9288,.6773,0;6.6352,2.3964,0;.0133,8.5155,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-1.7395,5.513,0;-2.5903,1.1954,0;0,3.7604,0;3.7489,-.0126,0;3.5762,.9724,0;0,2.0104,0;.8816,9.0117,0;-.8505,9.0193,0;3.9216,-.9975,0;2.5912,.7997,0;7.5686,-.0912,0;6.9795,3.3352,0;2.0811,4.7966,0;3.0429,3.6463,0;.6029,4.5453,0;1.3058,7.2592,0;2.5238,2.2342,0;.0817,3.1339,0;1.3046,5.7598,0;-1.2946,7.2681,0;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;-1.4907,5.0792,0;-1.9882,5.9467,0;-2.1732,5.2642,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;.5,3.7604,0;-.5,3.7604,0;3.2564,-.0989,0;4.2414,.0738,0;3.4898,1.4649,0;-.8483,9.5193,0;4.3913,-1.169,0;

Duplicates CHEMBL5190438_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190438_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190438_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190438_s0_p0.sdf

Formula	C₂₉H₃₁Cl₂NO₄
MW	528.47
InChIKey	KVUBPLNOKTUSEP-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	2
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	6.37
logP	6.7823
PSA	70
MR	147.727
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.54933
PM7_Total_Energy_ev	-5881.40803
PM7_Electronic_Energy_ev	-58312.48784
PM7_Dipole_Debye	4.05691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.99
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	483.83
PM7_COSMO_Volue_cubic_ang	634.53
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	8.99
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-4.797
PM7_Electronigativity_ev	4.797
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	2.7440029811590745
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-1-piperidyl]methyl]-3-methyl-benzoic acid
SMILES	c1ccc(cc1)C2C(CCC(N2Cc3ccc(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([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/h34H
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)/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:25,26,1,2,3,5,6,21,4,7,20,8,9,10,11,27,28,15,24,13,12,14,16,17,18,23,29,22,19,35,36,30,33,32,31,34/E:(4,5)(6,7)(13,14)(24,25)(30,31)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s33;/rC:1.9082,4.3275,0;2.5503,3.5607,0;.9222,4.1606,0;.8721,7.0105,0;2.2027,2.6175,0;.5747,3.2173,0;.872,6.0104,0;-.8631,7.0155,0;5.9431,.5089,0;5.646,2.2184,0;7.2749,1.621,0;.0089,7.5155,0;1.2132,2.441,0;0,5.5104,0;-.872,6.0104,0;5.2999,1.2746,0;6.9288,.6773,0;6.6352,2.3964,0;.0133,8.5155,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-1.7395,5.513,0;-2.5903,1.1954,0;0,3.7604,0;3.7489,-.0126,0;3.5762,.9724,0;0,2.0104,0;.8816,9.0117,0;-.8505,9.0193,0;3.9216,-.9975,0;2.5912,.7997,0;7.5686,-.0912,0;6.9795,3.3352,0;2.0811,4.7966,0;3.0429,3.6463,0;.6029,4.5453,0;1.3058,7.2592,0;2.5238,2.2342,0;.0817,3.1339,0;1.3046,5.7598,0;-1.2946,7.2681,0;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;-1.4907,5.0792,0;-1.9882,5.9467,0;-2.1732,5.2642,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;.5,3.7604,0;-.5,3.7604,0;3.2564,-.0989,0;4.2414,.0738,0;3.4898,1.4649,0;-.8483,9.5193,0;4.3913,-1.169,0;
Duplicates	CHEMBL5190438_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190438_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190438_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190438_s0_p0.sdf