CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199673_p7 (2542660)

Formula C₂₉H₃₀Cl₂N₂O₆

MW 573.47

InChIKey QMVYEYOZSRUNRV-MJHPXVFFNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 4

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 5.8

logP 6.5509

PSA 109.53

MR 154.704

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.86153

PM7_Total_Energy_ev -6642.38205

PM7_Electronic_Energy_ev -68966.81926

PM7_Dipole_Debye 28.25058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.509

PM7_LUMO_Energy_ev -1.662

PM7_COSMO_Area_square_ang 482.51

PM7_COSMO_Volue_cubic_ang 671.8

PM7_Electron_Affinity_ev 1.662

PM7_Ionization_Energy_ev 7.509

PM7_Energy_Gap_ev 5.847

PM7_Global_Hardness_ev 2.9235

PM7_Global_Softness_ev 0.34205575508807934

PM7_Chemical_Potential_ev -4.5855

PM7_Electronigativity_ev 4.5855

PM7_Back_Donation_Energy_ev -0.730875

PM7_Electrophilicity_ev 3.5961707285787585

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

SMILES c1ccc(cc1)C2C(CCC[NH+]2Cc3ccc(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]1CCC[N@@H+]([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/h32-33H

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)/p+1/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:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOO-OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;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;5.2999,1.2746,0;-2.7608,3.9341,0;6.9288,.6773,0;6.6352,2.3964,0;-3.6978,6.4204,0;-4.0887,2.8221,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-5.7157,3.4161,0;-1.1275,3.3488,0;3.7489,-.0126,0;3.5762,.9724,0;0,2.0104,0;-3.1038,2.9948,0;-3.3535,7.3593,0;-4.4317,1.8827,0;-4.683,6.2491,0;3.9216,-.9975,0;-4.7308,3.5888,0;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;-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;-5.8021,3.9086,0;-5.6294,2.9236,0;-6.2082,3.3298,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.2564,-.0989,0;4.2414,.0738,0;3.4898,1.4649,0;-2.7827,2.6114,0;4.3913,-1.169,0;.3221,2.3928,0;

Duplicates CHEMBL5199673_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199673_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199673_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199673_p7.sdf

Formula	C₂₉H₃₀Cl₂N₂O₆
MW	573.47
InChIKey	QMVYEYOZSRUNRV-MJHPXVFFNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	4
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	5.8
logP	6.5509
PSA	109.53
MR	154.704
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.86153
PM7_Total_Energy_ev	-6642.38205
PM7_Electronic_Energy_ev	-68966.81926
PM7_Dipole_Debye	28.25058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.509
PM7_LUMO_Energy_ev	-1.662
PM7_COSMO_Area_square_ang	482.51
PM7_COSMO_Volue_cubic_ang	671.8
PM7_Electron_Affinity_ev	1.662
PM7_Ionization_Energy_ev	7.509
PM7_Energy_Gap_ev	5.847
PM7_Global_Hardness_ev	2.9235
PM7_Global_Softness_ev	0.34205575508807934
PM7_Chemical_Potential_ev	-4.5855
PM7_Electronigativity_ev	4.5855
PM7_Back_Donation_Energy_ev	-0.730875
PM7_Electrophilicity_ev	3.5961707285787585
OPENEYE_Name	4-[[(1~{R},2~{S},3~{S})-3-[(1~{S})-1-(3,5-dichlorophenyl)-2-hydroxy-ethoxy]-2-phenyl-piperidin-1-ium-1-yl]methyl]-3-(methoxycarbonylamino)benzoate
SMILES	c1ccc(cc1)C2C(CCC[NH+]2Cc3ccc(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]1CCC[N@@H+]([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/h32-33H
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)/p+1/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:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOO-OOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;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;5.2999,1.2746,0;-2.7608,3.9341,0;6.9288,.6773,0;6.6352,2.3964,0;-3.6978,6.4204,0;-4.0887,2.8221,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-5.7157,3.4161,0;-1.1275,3.3488,0;3.7489,-.0126,0;3.5762,.9724,0;0,2.0104,0;-3.1038,2.9948,0;-3.3535,7.3593,0;-4.4317,1.8827,0;-4.683,6.2491,0;3.9216,-.9975,0;-4.7308,3.5888,0;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;-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;-5.8021,3.9086,0;-5.6294,2.9236,0;-6.2082,3.3298,0;-.7451,3.6709,0;-1.5099,3.0266,0;3.2564,-.0989,0;4.2414,.0738,0;3.4898,1.4649,0;-2.7827,2.6114,0;4.3913,-1.169,0;.3221,2.3928,0;
Duplicates	CHEMBL5199673_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199673_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199673_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199673_p7.sdf