CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187136_s0_p0 (2529028)

Formula C₂₉H₃₁Cl₂NO₄

MW 528.47

InChIKey KWCIJNAYQXKYIW-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 1

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 -128.78089

PM7_Total_Energy_ev -5881.41361

PM7_Electronic_Energy_ev -57133.58405

PM7_Dipole_Debye 5.88021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 497.99

PM7_COSMO_Volue_cubic_ang 632.95

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -4.8055

PM7_Electronigativity_ev 4.8055

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 2.7819335321045657

OPENEYE_Name 4-[[(1~{S},2~{S},3~{S})-3-[(1~{R},2~{S})-1-(3,5-dichlorophenyl)-2-hydroxy-propoxy]-2-phenyl-1-piperidyl]methyl]-3-methyl-benzoic acid

SMILES c1ccc(cc1)C2C(CCCN2Cc3ccc(cc3C)C(=O)O)OC(c4cc(cc(c4)Cl)Cl)C(C)O

Canonical_SMILES C[C@@H]([C@@H](c1cc(Cl)cc(c1)Cl)O[C@H]1CCCN([C@H]1c1ccccc1)Cc1ccc(cc1C)C(=O)O)O

InChI 1/C29H31Cl2NO4/c1-18-13-21(29(34)35)10-11-22(18)17-32-12-6-9-26(27(32)20-7-4-3-5-8-20)36-28(19(2)33)23-14-24(30)16-25(31)15-23/h3-5,7-8,10-11,13-16,19,26-28,33H,6,9,12,17H2,1-2H3,(H,34,35)/f/h34H

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

AuxInfo 1/1/N:25,26,1,2,3,20,5,6,21,4,7,22,8,9,10,11,27,15,29,13,12,14,16,17,18,24,23,28,19,35,36,30,33,31,32,34/E:(4,5)(7,8)(14,15)(24,25)(30,31)(34,35)/F:25,26,1,2,3,20,5,6,21,4,7,22,8,9,10,11,27,15,29,13,12,14,16,17,18,24,23,28,19,35,36,30,33,32,31,34/E:(4,5)(7,8)(14,15)(24,25)(30,31)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;s4d8;d5s6;s7;s8d14;d9s10;s9d11;d10s11;s12;;s20;s20;s13;s21s23;s15;;s14;s16;s26s28;s22s23s27;d19;s19;s29;s24s28;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;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;.8675,1.5027,0;.8675,.4975,0;-1.7395,5.513,0;3.9216,-.9975,0;0,3.7604,0;3.5762,.9724,0;3.7489,-.0126,0;0,2.0104,0;.8816,9.0117,0;-.8505,9.0193,0;2.7639,-.1853,0;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;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.4907,5.0792,0;-1.9882,5.9467,0;-2.1732,5.2642,0;4.4141,-.9112,0;3.4291,-1.0839,0;4.0079,-1.49,0;-.5,3.7604,0;.5,3.7604,0;3.4898,1.4649,0;4.2414,.0738,0;-.8483,9.5193,0;2.5924,-.6549,0;

Duplicates CHEMBL5187136_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187136_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187136_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187136_s0_p0.sdf

Formula	C₂₉H₃₁Cl₂NO₄
MW	528.47
InChIKey	KWCIJNAYQXKYIW-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	1
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	-128.78089
PM7_Total_Energy_ev	-5881.41361
PM7_Electronic_Energy_ev	-57133.58405
PM7_Dipole_Debye	5.88021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	497.99
PM7_COSMO_Volue_cubic_ang	632.95
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-4.8055
PM7_Electronigativity_ev	4.8055
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	2.7819335321045657
OPENEYE_Name	4-[[(1~{S},2~{S},3~{S})-3-[(1~{R},2~{S})-1-(3,5-dichlorophenyl)-2-hydroxy-propoxy]-2-phenyl-1-piperidyl]methyl]-3-methyl-benzoic acid
SMILES	c1ccc(cc1)C2C(CCCN2Cc3ccc(cc3C)C(=O)O)OC(c4cc(cc(c4)Cl)Cl)C(C)O
Canonical_SMILES	C[C@@H]([C@@H](c1cc(Cl)cc(c1)Cl)O[C@H]1CCCN([C@H]1c1ccccc1)Cc1ccc(cc1C)C(=O)O)O
InChI	1/C29H31Cl2NO4/c1-18-13-21(29(34)35)10-11-22(18)17-32-12-6-9-26(27(32)20-7-4-3-5-8-20)36-28(19(2)33)23-14-24(30)16-25(31)15-23/h3-5,7-8,10-11,13-16,19,26-28,33H,6,9,12,17H2,1-2H3,(H,34,35)/f/h34H
InChI_3D	1S/C29H31Cl2NO4/c1-18-13-21(29(34)35)10-11-22(18)17-32-12-6-9-26(27(32)20-7-4-3-5-8-20)36-28(19(2)33)23-14-24(30)16-25(31)15-23/h3-5,7-8,10-11,13-16,19,26-28,33H,6,9,12,17H2,1-2H3,(H,34,35)/t19-,26-,27-,28-/m0/s1
AuxInfo	1/1/N:25,26,1,2,3,20,5,6,21,4,7,22,8,9,10,11,27,15,29,13,12,14,16,17,18,24,23,28,19,35,36,30,33,31,32,34/E:(4,5)(7,8)(14,15)(24,25)(30,31)(34,35)/F:25,26,1,2,3,20,5,6,21,4,7,22,8,9,10,11,27,15,29,13,12,14,16,17,18,24,23,28,19,35,36,30,33,32,31,34/E:(4,5)(7,8)(14,15)(24,25)(30,31)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;s4d8;d5s6;s7;s8d14;d9s10;s9d11;d10s11;s12;;s20;s20;s13;s21s23;s15;;s14;s16;s26s28;s22s23s27;d19;s19;s29;s24s28;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;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;.8675,1.5027,0;.8675,.4975,0;-1.7395,5.513,0;3.9216,-.9975,0;0,3.7604,0;3.5762,.9724,0;3.7489,-.0126,0;0,2.0104,0;.8816,9.0117,0;-.8505,9.0193,0;2.7639,-.1853,0;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;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-1.4907,5.0792,0;-1.9882,5.9467,0;-2.1732,5.2642,0;4.4141,-.9112,0;3.4291,-1.0839,0;4.0079,-1.49,0;-.5,3.7604,0;.5,3.7604,0;3.4898,1.4649,0;4.2414,.0738,0;-.8483,9.5193,0;2.5924,-.6549,0;
Duplicates	CHEMBL5187136_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187136_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187136_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187136_s0_p0.sdf