CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199673_p0 (2542659)

Formula C₂₉H₃₀Cl₂N₂O₆

MW 573.47

InChIKey QMVYEYOZSRUNRV-SWQYCRJUNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.09

logP 6.3367

PSA 108.33

MR 153.741

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -202.65209

PM7_Total_Energy_ev -6644.52893

PM7_Electronic_Energy_ev -67960.98307

PM7_Dipole_Debye 6.33925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 494.04

PM7_COSMO_Volue_cubic_ang 666.95

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 8.186

PM7_Global_Hardness_ev 4.093

PM7_Global_Softness_ev 0.2443195699975568

PM7_Chemical_Potential_ev -4.838

PM7_Electronigativity_ev 4.838

PM7_Back_Donation_Energy_ev -1.02325

PM7_Electrophilicity_ev 2.859301734668947

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

SMILES c1ccc(cc1)C2C(CCCN2Cc3ccc(cc3NC(=O)OC)C(=O)O)OC(c4cc(cc(c4)Cl)Cl)CO

Canonical_SMILES OC[C@H](c1cc(Cl)cc(c1)Cl)O[C@H]1CCCN([C@H]1c1ccccc1)Cc1ccc(cc1NC(=O)OC)C(=O)O

InChI 1/C29H30Cl2N2O6/c1-38-29(37)32-24-14-19(28(35)36)9-10-20(24)16-33-11-5-8-25(27(33)18-6-3-2-4-7-18)39-26(17-34)21-12-22(30)15-23(31)13-21/h2-4,6-7,9-10,12-15,25-27,34H,5,8,11,16-17H2,1H3,(H,32,37)(H,35,36)/f/h32,35H

InChI_3D 1S/C29H30Cl2N2O6/c1-38-29(37)32-24-14-19(28(35)36)9-10-20(24)16-33-11-5-8-25(27(33)18-6-3-2-4-7-18)39-26(17-34)21-12-22(30)15-23(31)13-21/h2-4,6-7,9-10,12-15,25-27,34H,5,8,11,16-17H2,1H3,(H,32,37)(H,35,36)/t25-,26+,27-/m0/s1

AuxInfo 1/1/N:26,1,2,3,21,5,6,22,4,7,23,9,10,8,11,27,28,13,12,14,15,17,18,16,25,29,24,19,20,38,39,31,30,35,32,34,33,36,37/E:(3,4)(6,7)(12,13)(22,23)(30,31)(35,36)/F:26,1,2,3,21,5,6,22,4,7,23,9,10,8,11,27,28,13,12,14,15,17,18,16,25,29,24,19,20,38,39,31,30,35,34,32,33,36,37/E:(3,4)(6,7)(12,13)(22,23)(30,31)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;s4d8;d5s6;s7;d9s10;s8d14;s9d11;d10s11;s12;;;s21;s21;s13;s22s24;;s14;;s15s28;s23s24s27;s16s20;d19;d20;s19;s28;s20s26;s25s29;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s31;s34;s35;/rC:1.9082,4.3275,0;2.5503,3.5607,0;.9222,4.1606,0;.8721,6.2605,0;2.2027,2.6175,0;.5747,3.2173,0;.872,5.2604,0;-.8631,6.2655,0;5.9431,.5089,0;5.646,2.2184,0;7.2749,1.621,0;.0089,6.7655,0;1.2132,2.441,0;0,4.7604,0;5.2999,1.2746,0;-.872,5.2604,0;6.9288,.6773,0;6.6352,2.3964,0;.0133,7.7655,0;-2.604,5.2655,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-3.4745,3.7681,0;0,3.7604,0;3.7489,-.0126,0;3.5762,.9724,0;0,2.0104,0;-1.7395,4.763,0;.8816,8.2617,0;-2.6011,6.2655,0;-.8505,8.2693,0;3.9216,-.9975,0;-3.4715,4.7681,0;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;1.3058,6.5092,0;2.5238,2.2342,0;.0817,3.1339,0;1.3046,5.0098,0;-1.2946,6.5181,0;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;-3.9744,3.7696,0;-2.9745,3.7666,0;-3.4759,3.2681,0;.5,3.7604,0;-.5,3.7604,0;3.2564,-.0989,0;4.2414,.0738,0;3.4898,1.4649,0;-1.7409,4.263,0;-.8483,8.7693,0;4.3913,-1.169,0;

Duplicates CHEMBL5199673_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199673_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199673_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199673_p0.sdf

Formula	C₂₉H₃₀Cl₂N₂O₆
MW	573.47
InChIKey	QMVYEYOZSRUNRV-SWQYCRJUNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.09
logP	6.3367
PSA	108.33
MR	153.741
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-202.65209
PM7_Total_Energy_ev	-6644.52893
PM7_Electronic_Energy_ev	-67960.98307
PM7_Dipole_Debye	6.33925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	494.04
PM7_COSMO_Volue_cubic_ang	666.95
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	8.186
PM7_Global_Hardness_ev	4.093
PM7_Global_Softness_ev	0.2443195699975568
PM7_Chemical_Potential_ev	-4.838
PM7_Electronigativity_ev	4.838
PM7_Back_Donation_Energy_ev	-1.02325
PM7_Electrophilicity_ev	2.859301734668947
OPENEYE_Name	4-[[(1~{R},2~{S},3~{S})-3-[(1~{S})-1-(3,5-dichlorophenyl)-2-hydroxy-ethoxy]-2-phenyl-1-piperidyl]methyl]-3-(methoxycarbonylamino)benzoic acid
SMILES	c1ccc(cc1)C2C(CCCN2Cc3ccc(cc3NC(=O)OC)C(=O)O)OC(c4cc(cc(c4)Cl)Cl)CO
Canonical_SMILES	OC[C@H](c1cc(Cl)cc(c1)Cl)O[C@H]1CCCN([C@H]1c1ccccc1)Cc1ccc(cc1NC(=O)OC)C(=O)O
InChI	1/C29H30Cl2N2O6/c1-38-29(37)32-24-14-19(28(35)36)9-10-20(24)16-33-11-5-8-25(27(33)18-6-3-2-4-7-18)39-26(17-34)21-12-22(30)15-23(31)13-21/h2-4,6-7,9-10,12-15,25-27,34H,5,8,11,16-17H2,1H3,(H,32,37)(H,35,36)/f/h32,35H
InChI_3D	1S/C29H30Cl2N2O6/c1-38-29(37)32-24-14-19(28(35)36)9-10-20(24)16-33-11-5-8-25(27(33)18-6-3-2-4-7-18)39-26(17-34)21-12-22(30)15-23(31)13-21/h2-4,6-7,9-10,12-15,25-27,34H,5,8,11,16-17H2,1H3,(H,32,37)(H,35,36)/t25-,26+,27-/m0/s1
AuxInfo	1/1/N:26,1,2,3,21,5,6,22,4,7,23,9,10,8,11,27,28,13,12,14,15,17,18,16,25,29,24,19,20,38,39,31,30,35,32,34,33,36,37/E:(3,4)(6,7)(12,13)(22,23)(30,31)(35,36)/F:26,1,2,3,21,5,6,22,4,7,23,9,10,8,11,27,28,13,12,14,15,17,18,16,25,29,24,19,20,38,39,31,30,35,34,32,33,36,37/E:(3,4)(6,7)(12,13)(22,23)(30,31)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;s4d8;d5s6;s7;d9s10;s8d14;s9d11;d10s11;s12;;;s21;s21;s13;s22s24;;s14;;s15s28;s23s24s27;s16s20;d19;d20;s19;s28;s20s26;s25s29;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;s31;s34;s35;/rC:1.9082,4.3275,0;2.5503,3.5607,0;.9222,4.1606,0;.8721,6.2605,0;2.2027,2.6175,0;.5747,3.2173,0;.872,5.2604,0;-.8631,6.2655,0;5.9431,.5089,0;5.646,2.2184,0;7.2749,1.621,0;.0089,6.7655,0;1.2132,2.441,0;0,4.7604,0;5.2999,1.2746,0;-.872,5.2604,0;6.9288,.6773,0;6.6352,2.3964,0;.0133,7.7655,0;-2.604,5.2655,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-3.4745,3.7681,0;0,3.7604,0;3.7489,-.0126,0;3.5762,.9724,0;0,2.0104,0;-1.7395,4.763,0;.8816,8.2617,0;-2.6011,6.2655,0;-.8505,8.2693,0;3.9216,-.9975,0;-3.4715,4.7681,0;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;1.3058,6.5092,0;2.5238,2.2342,0;.0817,3.1339,0;1.3046,5.0098,0;-1.2946,6.5181,0;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;-3.9744,3.7696,0;-2.9745,3.7666,0;-3.4759,3.2681,0;.5,3.7604,0;-.5,3.7604,0;3.2564,-.0989,0;4.2414,.0738,0;3.4898,1.4649,0;-1.7409,4.263,0;-.8483,8.7693,0;4.3913,-1.169,0;
Duplicates	CHEMBL5199673_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199673_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199673_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199673_p0.sdf