CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03791_p7 (4079)

Formula C₃₃H₃₁ClF₃NO₃

MW 582.07

InChIKey NAXSRXHZFIBFMI-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.81

logP 6.672

PSA 50.97

MR 156.141

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.71908

PM7_Total_Energy_ev -7206.65051

PM7_Electronic_Energy_ev -73021.59823

PM7_Dipole_Debye 11.68739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.166

PM7_LUMO_Energy_ev -1.584

PM7_COSMO_Area_square_ang 490.02

PM7_COSMO_Volue_cubic_ang 683.93

PM7_Electron_Affinity_ev 1.584

PM7_Ionization_Energy_ev 8.166

PM7_Energy_Gap_ev 6.582

PM7_Global_Hardness_ev 3.291

PM7_Global_Softness_ev 0.3038590094196293

PM7_Chemical_Potential_ev -4.875

PM7_Electronigativity_ev 4.875

PM7_Back_Donation_Energy_ev -0.82275

PM7_Electrophilicity_ev 3.6106996353691887

OPENEYE_Name 2-[3-[3-[(~{S})-[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)ammonio]propoxy]phenyl]acetate

SMILES c1ccc(cc1)C(c2ccccc2)C[NH+](Cc3cccc(c3Cl)C(F)(F)F)CCCOc4cccc(c4)CC(=O)[O-]

Canonical_SMILES OC(=O)Cc1cccc(c1)OCCC[N@@H+](CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F

InChI 1/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)/f/h38H

InChI_3D 1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,28,15,9,10,11,12,13,16,14,29,31,17,26,27,30,20,18,19,21,23,32,22,25,24,33,41,38,39,40,34,35,36,37/E:(1,2)(3,4,5,6)(11,12,13,14)(25,26)(35,36,37)(39,40)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-OFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s7;d8;s8;;d9s10;d11s12;s15d17;s13;d14;d16s17;d21s22;;s20s25;s21;;s28;;s28;s18s19s30;s22;s27s29s30;d25;s25;s23s31;s33;s33;s33;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s34;/rC:;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;3.2629,2.8929,0;3.2629,4.6279,0;-3.5001,4.8883,0;2.61,10.2656,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,2.8929,0;2.2577,4.6279,0;-2.5,4.8884,0;-4.0051,5.7515,0;2.6071,11.2656,0;1.7395,9.763,0;.872,11.2655,0;0,2.0104,0;1.75,3.7604,0;1.7425,11.7681,0;-2,5.7604,0;-3.5051,6.6235,0;.866,10.2604,0;-2.5,6.6324,0;1.7454,13.7681,0;1.7439,12.7681,0;-1,5.7604,0;0,7.7604,0;0,6.7604,0;0,4.7604,0;0,8.7604,0;0,3.7604,0;-4.0102,7.4865,0;0,5.7604,0;2.6121,14.2669,0;.8801,14.2694,0;0,9.7604,0;-3.1472,7.9916,0;-4.8733,6.9814,0;-4.5153,8.3496,0;-2.0026,7.4999,0;0,-.5,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.4603,0;3.5135,5.0606,0;-3.7488,4.4546,0;3.0434,10.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.4592,0;2.009,5.0616,0;-2.2494,4.4558,0;-4.5051,5.7493,0;3.0401,11.5156,0;1.7409,9.263,0;.4397,11.5168,0;1.2439,12.7689,0;2.2439,12.7674,0;-1,6.2604,0;-1,5.2604,0;-.5,7.7604,0;.5,7.7604,0;.5,6.7604,0;-.5,6.7604,0;-.5,4.7604,0;.5,4.7604,0;-.5,8.7604,0;.5,8.7604,0;-.5,3.7604,0;.5,5.7604,0;

Duplicates DB03791_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03791_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03791_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03791_p7.sdf

Formula	C₃₃H₃₁ClF₃NO₃
MW	582.07
InChIKey	NAXSRXHZFIBFMI-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.81
logP	6.672
PSA	50.97
MR	156.141
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.71908
PM7_Total_Energy_ev	-7206.65051
PM7_Electronic_Energy_ev	-73021.59823
PM7_Dipole_Debye	11.68739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.166
PM7_LUMO_Energy_ev	-1.584
PM7_COSMO_Area_square_ang	490.02
PM7_COSMO_Volue_cubic_ang	683.93
PM7_Electron_Affinity_ev	1.584
PM7_Ionization_Energy_ev	8.166
PM7_Energy_Gap_ev	6.582
PM7_Global_Hardness_ev	3.291
PM7_Global_Softness_ev	0.3038590094196293
PM7_Chemical_Potential_ev	-4.875
PM7_Electronigativity_ev	4.875
PM7_Back_Donation_Energy_ev	-0.82275
PM7_Electrophilicity_ev	3.6106996353691887
OPENEYE_Name	2-[3-[3-[(~{S})-[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)ammonio]propoxy]phenyl]acetate
SMILES	c1ccc(cc1)C(c2ccccc2)C[NH+](Cc3cccc(c3Cl)C(F)(F)F)CCCOc4cccc(c4)CC(=O)[O-]
Canonical_SMILES	OC(=O)Cc1cccc(c1)OCCC[N@@H+](CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F
InChI	1/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)/f/h38H
InChI_3D	1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,28,15,9,10,11,12,13,16,14,29,31,17,26,27,30,20,18,19,21,23,32,22,25,24,33,41,38,39,40,34,35,36,37/E:(1,2)(3,4,5,6)(11,12,13,14)(25,26)(35,36,37)(39,40)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-OFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s7;d8;s8;;d9s10;d11s12;s15d17;s13;d14;d16s17;d21s22;;s20s25;s21;;s28;;s28;s18s19s30;s22;s27s29s30;d25;s25;s23s31;s33;s33;s33;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s34;/rC:;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;3.2629,2.8929,0;3.2629,4.6279,0;-3.5001,4.8883,0;2.61,10.2656,0;-.8675,1.5027,0;.8675,1.5027,0;2.2577,2.8929,0;2.2577,4.6279,0;-2.5,4.8884,0;-4.0051,5.7515,0;2.6071,11.2656,0;1.7395,9.763,0;.872,11.2655,0;0,2.0104,0;1.75,3.7604,0;1.7425,11.7681,0;-2,5.7604,0;-3.5051,6.6235,0;.866,10.2604,0;-2.5,6.6324,0;1.7454,13.7681,0;1.7439,12.7681,0;-1,5.7604,0;0,7.7604,0;0,6.7604,0;0,4.7604,0;0,8.7604,0;0,3.7604,0;-4.0102,7.4865,0;0,5.7604,0;2.6121,14.2669,0;.8801,14.2694,0;0,9.7604,0;-3.1472,7.9916,0;-4.8733,6.9814,0;-4.5153,8.3496,0;-2.0026,7.4999,0;0,-.5,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;3.5135,2.4603,0;3.5135,5.0606,0;-3.7488,4.4546,0;3.0434,10.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.009,2.4592,0;2.009,5.0616,0;-2.2494,4.4558,0;-4.5051,5.7493,0;3.0401,11.5156,0;1.7409,9.263,0;.4397,11.5168,0;1.2439,12.7689,0;2.2439,12.7674,0;-1,6.2604,0;-1,5.2604,0;-.5,7.7604,0;.5,7.7604,0;.5,6.7604,0;-.5,6.7604,0;-.5,4.7604,0;.5,4.7604,0;-.5,8.7604,0;.5,8.7604,0;-.5,3.7604,0;.5,5.7604,0;
Duplicates	DB03791_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03791_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03791_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03791_p7.sdf