CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188380_p7 (2530358)

Formula C₂₇H₂₈Cl₂N₂O₄

MW 515.44

InChIKey WIHIMICVVOCQNM-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.48

logP 6.463

PSA 97.22

MR 143.321

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.06682

PM7_Total_Energy_ev -5779.15875

PM7_Electronic_Energy_ev -55466.25889

PM7_Dipole_Debye 27.06112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.469

PM7_LUMO_Energy_ev -1.512

PM7_COSMO_Area_square_ang 470.74

PM7_COSMO_Volue_cubic_ang 603.91

PM7_Electron_Affinity_ev 1.512

PM7_Ionization_Energy_ev 7.469

PM7_Energy_Gap_ev 5.957

PM7_Global_Hardness_ev 2.9785

PM7_Global_Softness_ev 0.33573946617424877

PM7_Chemical_Potential_ev -4.4905

PM7_Electronigativity_ev 4.4905

PM7_Back_Donation_Energy_ev -0.744625

PM7_Electrophilicity_ev 3.385024383078731

OPENEYE_Name 3-amino-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]benzoate

SMILES c1ccc(cc1)C2C(CCC[NH+]2Cc3ccc(cc3N)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(cc1N)C(=O)O

InChI 1/C27H28Cl2N2O4/c28-21-11-20(12-22(29)14-21)25(16-32)35-24-7-4-10-31(26(24)17-5-2-1-3-6-17)15-19-9-8-18(27(33)34)13-23(19)30/h1-3,5-6,8-9,11-14,24-26,32H,4,7,10,15-16,30H2,(H,33,34)/f/h31H

InChI_3D 1S/C27H28Cl2N2O4/c28-21-11-20(12-22(29)14-21)25(16-32)35-24-7-4-10-31(26(24)17-5-2-1-3-6-17)15-19-9-8-18(27(33)34)13-23(19)30/h1-3,5-6,8-9,11-14,24-26,32H,4,7,10,15-16,30H2,(H,33,34)/p+1/t24-,25+,26-/m0/s1

AuxInfo 1/1/N:1,2,3,20,5,6,21,4,7,22,9,10,8,11,25,26,13,12,14,15,17,18,16,24,27,23,19,34,35,29,28,32,30,31,33/E:(2,3)(5,6)(11,12)(21,22)(28,29)(33,34)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOO-OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;s4d8;d5s6;s7;d9s10;s8d14;s9d11;d10s11;s12;;s20;s20;s13;s21s23;s14;;s15s26;s22s23s25;s16;d19;s19;s26;s24s27;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s29;s29;s32;s28;/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;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-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;-4.683,6.2491,0;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;-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;-.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;-3.5962,2.9084,0;4.3913,-1.169,0;.3221,2.3928,0;

Duplicates CHEMBL5188380_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188380_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188380_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188380_p7.sdf

Formula	C₂₇H₂₈Cl₂N₂O₄
MW	515.44
InChIKey	WIHIMICVVOCQNM-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.48
logP	6.463
PSA	97.22
MR	143.321
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.06682
PM7_Total_Energy_ev	-5779.15875
PM7_Electronic_Energy_ev	-55466.25889
PM7_Dipole_Debye	27.06112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.469
PM7_LUMO_Energy_ev	-1.512
PM7_COSMO_Area_square_ang	470.74
PM7_COSMO_Volue_cubic_ang	603.91
PM7_Electron_Affinity_ev	1.512
PM7_Ionization_Energy_ev	7.469
PM7_Energy_Gap_ev	5.957
PM7_Global_Hardness_ev	2.9785
PM7_Global_Softness_ev	0.33573946617424877
PM7_Chemical_Potential_ev	-4.4905
PM7_Electronigativity_ev	4.4905
PM7_Back_Donation_Energy_ev	-0.744625
PM7_Electrophilicity_ev	3.385024383078731
OPENEYE_Name	3-amino-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]benzoate
SMILES	c1ccc(cc1)C2C(CCC[NH+]2Cc3ccc(cc3N)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(cc1N)C(=O)O
InChI	1/C27H28Cl2N2O4/c28-21-11-20(12-22(29)14-21)25(16-32)35-24-7-4-10-31(26(24)17-5-2-1-3-6-17)15-19-9-8-18(27(33)34)13-23(19)30/h1-3,5-6,8-9,11-14,24-26,32H,4,7,10,15-16,30H2,(H,33,34)/f/h31H
InChI_3D	1S/C27H28Cl2N2O4/c28-21-11-20(12-22(29)14-21)25(16-32)35-24-7-4-10-31(26(24)17-5-2-1-3-6-17)15-19-9-8-18(27(33)34)13-23(19)30/h1-3,5-6,8-9,11-14,24-26,32H,4,7,10,15-16,30H2,(H,33,34)/p+1/t24-,25+,26-/m0/s1
AuxInfo	1/1/N:1,2,3,20,5,6,21,4,7,22,9,10,8,11,25,26,13,12,14,15,17,18,16,24,27,23,19,34,35,29,28,32,30,31,33/E:(2,3)(5,6)(11,12)(21,22)(28,29)(33,34)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOO-OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;s4d8;d5s6;s7;d9s10;s8d14;s9d11;d10s11;s12;;s20;s20;s13;s21s23;s14;;s15s26;s22s23s25;s16;d19;s19;s26;s24s27;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;s26;s27;s29;s29;s32;s28;/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;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;-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;-4.683,6.2491,0;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;-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;-.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;-3.5962,2.9084,0;4.3913,-1.169,0;.3221,2.3928,0;
Duplicates	CHEMBL5188380_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188380_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188380_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188380_p7.sdf