CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196888_s0_p7 (2539733)

Formula C₂₇H₂₇Cl₂NO₄

MW 500.42

InChIKey JVAOLNJBEURGMD-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 3

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 6.06

logP 6.2179

PSA 71.2

MR 139.076

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.94982

PM7_Total_Energy_ev -5579.06283

PM7_Electronic_Energy_ev -51488.22435

PM7_Dipole_Debye 31.97748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.368

PM7_LUMO_Energy_ev -1.77

PM7_COSMO_Area_square_ang 479.82

PM7_COSMO_Volue_cubic_ang 588.91

PM7_Electron_Affinity_ev 1.77

PM7_Ionization_Energy_ev 7.368

PM7_Energy_Gap_ev 5.598

PM7_Global_Hardness_ev 2.799

PM7_Global_Softness_ev 0.35727045373347627

PM7_Chemical_Potential_ev -4.569

PM7_Electronigativity_ev 4.569

PM7_Back_Donation_Energy_ev -0.69975

PM7_Electrophilicity_ev 3.729146302250804

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

SMILES c1ccc(cc1)C2C(CC[NH+]2Cc3ccc(cc3C)C(=O)[O-])OC(c4cc(cc(c4)Cl)Cl)CO

Canonical_SMILES OC[C@@H](c1cc(Cl)cc(c1)Cl)O[C@H]1CC[N@@H+]([C@H]1c1ccccc1)Cc1ccc(cc1C)C(=O)O

InChI 1/C27H27Cl2NO4/c1-17-11-19(27(32)33)7-8-20(17)15-30-10-9-24(26(30)18-5-3-2-4-6-18)34-25(16-31)21-12-22(28)14-23(29)13-21/h2-8,11-14,24-26,31H,9-10,15-16H2,1H3,(H,32,33)/f/h30H

InChI_3D 1S/C27H27Cl2NO4/c1-17-11-19(27(32)33)7-8-20(17)15-30-10-9-24(26(30)18-5-3-2-4-6-18)34-25(16-31)21-12-22(28)14-23(29)13-21/h2-8,11-14,24-26,31H,9-10,15-16H2,1H3,(H,32,33)/p+1/t24-,25-,26-/m0/s1

AuxInfo 1/1/N:24,1,2,3,5,6,4,7,20,21,8,9,10,11,25,26,15,13,12,14,16,17,18,23,27,22,19,33,34,28,31,29,30,32/E:(3,4)(5,6)(12,13)(22,23)(28,29)(32,33)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;s4d8;d5s6;s7;s8d14;d9s10;s9d11;d10s11;s12;;s20;s13;s20s22;s15;s14;;s16s26;s21s22s25;d19;s19;s26;s23s27;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s31;s28;/rC:3.197,4.2064,0;3.6986,3.3413,0;2.1969,4.2104,0;-1.7031,5.2798,0;3.195,2.4713,0;1.6934,3.3404,0;-1.0324,4.538,0;-2.9934,4.1197,0;5.7105,-1.8938,0;6.0765,-.1977,0;7.3623,-1.3626,0;-2.682,5.0754,0;2.1899,2.4664,0;-1.3437,3.5823,0;-2.3258,3.3682,0;5.4017,-.9427,0;6.6875,-2.1076,0;7.0603,-.4039,0;-3.3495,5.8201,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-2.6356,2.4174,0;-.673,2.8406,0;3.481,-1.5539,0;3.6905,-.5761,0;.5008,1.5426,0;-3.0384,6.7705,0;-4.3281,5.6144,0;3.2715,-2.5317,0;2.7127,-.3666,0;6.9922,-3.06,0;7.7317,.3372,0;3.4474,4.6391,0;4.1986,3.3415,0;1.948,4.644,0;-1.5482,5.7552,0;3.4459,2.0387,0;1.1934,3.3424,0;-.5434,4.6423,0;-3.4829,4.0176,0;5.3748,-2.2644,0;5.9221,.2778,0;7.8508,-1.4695,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-2.1602,2.2625,0;-3.111,2.5723,0;-2.7905,1.942,0;-.3021,3.1759,0;-1.0438,2.5052,0;2.9921,-1.4492,0;3.9699,-1.6586,0;3.7952,-.0872,0;3.6425,-2.8669,0;.835,1.9145,0;

Duplicates CHEMBL5196888_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196888_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196888_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196888_s0_p7.sdf

Formula	C₂₇H₂₇Cl₂NO₄
MW	500.42
InChIKey	JVAOLNJBEURGMD-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	3
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	6.06
logP	6.2179
PSA	71.2
MR	139.076
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.94982
PM7_Total_Energy_ev	-5579.06283
PM7_Electronic_Energy_ev	-51488.22435
PM7_Dipole_Debye	31.97748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.368
PM7_LUMO_Energy_ev	-1.77
PM7_COSMO_Area_square_ang	479.82
PM7_COSMO_Volue_cubic_ang	588.91
PM7_Electron_Affinity_ev	1.77
PM7_Ionization_Energy_ev	7.368
PM7_Energy_Gap_ev	5.598
PM7_Global_Hardness_ev	2.799
PM7_Global_Softness_ev	0.35727045373347627
PM7_Chemical_Potential_ev	-4.569
PM7_Electronigativity_ev	4.569
PM7_Back_Donation_Energy_ev	-0.69975
PM7_Electrophilicity_ev	3.729146302250804
OPENEYE_Name	4-[[(1~{R},2~{S},3~{S})-3-[(1~{R})-1-(3,5-dichlorophenyl)-2-hydroxy-ethoxy]-2-phenyl-pyrrolidin-1-ium-1-yl]methyl]-3-methyl-benzoate
SMILES	c1ccc(cc1)C2C(CC[NH+]2Cc3ccc(cc3C)C(=O)[O-])OC(c4cc(cc(c4)Cl)Cl)CO
Canonical_SMILES	OC[C@@H](c1cc(Cl)cc(c1)Cl)O[C@H]1CC[N@@H+]([C@H]1c1ccccc1)Cc1ccc(cc1C)C(=O)O
InChI	1/C27H27Cl2NO4/c1-17-11-19(27(32)33)7-8-20(17)15-30-10-9-24(26(30)18-5-3-2-4-6-18)34-25(16-31)21-12-22(28)14-23(29)13-21/h2-8,11-14,24-26,31H,9-10,15-16H2,1H3,(H,32,33)/f/h30H
InChI_3D	1S/C27H27Cl2NO4/c1-17-11-19(27(32)33)7-8-20(17)15-30-10-9-24(26(30)18-5-3-2-4-6-18)34-25(16-31)21-12-22(28)14-23(29)13-21/h2-8,11-14,24-26,31H,9-10,15-16H2,1H3,(H,32,33)/p+1/t24-,25-,26-/m0/s1
AuxInfo	1/1/N:24,1,2,3,5,6,4,7,20,21,8,9,10,11,25,26,15,13,12,14,16,17,18,23,27,22,19,33,34,28,31,29,30,32/E:(3,4)(5,6)(12,13)(22,23)(28,29)(32,33)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;;;s4d8;d5s6;s7;s8d14;d9s10;s9d11;d10s11;s12;;s20;s13;s20s22;s15;s14;;s16s26;s21s22s25;d19;s19;s26;s23s27;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s31;s28;/rC:3.197,4.2064,0;3.6986,3.3413,0;2.1969,4.2104,0;-1.7031,5.2798,0;3.195,2.4713,0;1.6934,3.3404,0;-1.0324,4.538,0;-2.9934,4.1197,0;5.7105,-1.8938,0;6.0765,-.1977,0;7.3623,-1.3626,0;-2.682,5.0754,0;2.1899,2.4664,0;-1.3437,3.5823,0;-2.3258,3.3682,0;5.4017,-.9427,0;6.6875,-2.1076,0;7.0603,-.4039,0;-3.3495,5.8201,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-2.6356,2.4174,0;-.673,2.8406,0;3.481,-1.5539,0;3.6905,-.5761,0;.5008,1.5426,0;-3.0384,6.7705,0;-4.3281,5.6144,0;3.2715,-2.5317,0;2.7127,-.3666,0;6.9922,-3.06,0;7.7317,.3372,0;3.4474,4.6391,0;4.1986,3.3415,0;1.948,4.644,0;-1.5482,5.7552,0;3.4459,2.0387,0;1.1934,3.3424,0;-.5434,4.6423,0;-3.4829,4.0176,0;5.3748,-2.2644,0;5.9221,.2778,0;7.8508,-1.4695,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-2.1602,2.2625,0;-3.111,2.5723,0;-2.7905,1.942,0;-.3021,3.1759,0;-1.0438,2.5052,0;2.9921,-1.4492,0;3.9699,-1.6586,0;3.7952,-.0872,0;3.6425,-2.8669,0;.835,1.9145,0;
Duplicates	CHEMBL5196888_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196888_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196888_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196888_s0_p7.sdf