CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17146_p7 (13373)

Formula C₃₄H₃₃ClF₃NO₃

MW 596.09

InChIKey ZLJZDYOBXVOTSA-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

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 9.35

logP 7.0605

PSA 50.97

MR 160.948

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.03497

PM7_Total_Energy_ev -7356.66505

PM7_Electronic_Energy_ev -76227.49799

PM7_Dipole_Debye 6.89371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.634

PM7_LUMO_Energy_ev -1.235

PM7_COSMO_Area_square_ang 504.52

PM7_COSMO_Volue_cubic_ang 696.04

PM7_Electron_Affinity_ev 1.235

PM7_Ionization_Energy_ev 8.634

PM7_Energy_Gap_ev 7.399

PM7_Global_Hardness_ev 3.6995

PM7_Global_Softness_ev 0.27030679821597514

PM7_Chemical_Potential_ev -4.9345

PM7_Electronigativity_ev 4.9345

PM7_Back_Donation_Energy_ev -0.924875

PM7_Electrophilicity_ev 3.2908893431544803

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

SMILES c1ccc(cc1)C(c2ccccc2)C[NH+](Cc3cccc(c3Cl)C(F)(F)F)C(C)CCOc4cccc(c4)CC(=O)[O-]

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

InChI 1/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/f/h39H

InChI_3D 1S/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/p+1/t24-/m1/s1

AuxInfo 1/1/N:26,1,2,3,4,5,6,8,7,15,9,10,11,12,13,16,14,29,31,17,27,28,30,33,20,18,19,21,23,32,22,25,24,34,42,39,40,41,35,36,37,38/E:(2,3)(4,5,6,7)(11,12,13,14)(26,27)(36,37,38)(40,41)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-OFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s7;d8;s8;;d9s10;d11s12;s15d17;s13;d14;d16s17;d21s22;;;s20s25;s21;;;s29;s18s19s30;s26s29;s22;s28s30s33;d25;s25;s23s31;s34;s34;s34;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s35;/rC:;-3.7604,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,3.8779,0;-3.2629,2.1429,0;3.5001,4.1383,0;2.61,9.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,3.8779,0;-2.2577,2.1429,0;2.5,4.1384,0;4.0051,5.0015,0;2.6071,10.5156,0;1.7395,9.013,0;.872,10.5155,0;0,2.0104,0;-1.75,3.0104,0;1.7425,11.0181,0;2,5.0104,0;3.5051,5.8735,0;.866,9.5104,0;2.5,5.8824,0;1.7454,13.0181,0;-1,6.0104,0;1.7439,12.0181,0;1,5.0104,0;0,7.0104,0;0,4.0104,0;0,8.0104,0;0,3.0104,0;0,6.0104,0;4.0102,6.7365,0;0,5.0104,0;2.6121,13.5169,0;.8801,13.5194,0;0,9.0104,0;3.1471,7.2416,0;4.8733,6.2314,0;4.5153,7.5996,0;2.0026,6.7499,0;0,-.5,0;-4.2604,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,4.3105,0;-3.5135,1.7103,0;3.7488,3.7046,0;3.0434,9.2662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,4.3116,0;-2.009,1.7092,0;2.2494,3.7058,0;4.5051,4.9993,0;3.0401,10.7656,0;1.7409,8.513,0;.4397,10.7668,0;-1,5.5104,0;-1,6.5104,0;-1.5,6.0104,0;1.2439,12.0189,0;2.2439,12.0174,0;1,4.5104,0;1,5.5104,0;.5,7.0104,0;-.5,7.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,8.0104,0;.5,8.0104,0;.5,3.0104,0;.5,6.0104,0;-.5,5.0104,0;

Duplicates DB17146_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17146_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17146_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17146_p7.sdf

Formula	C₃₄H₃₃ClF₃NO₃
MW	596.09
InChIKey	ZLJZDYOBXVOTSA-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
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	9.35
logP	7.0605
PSA	50.97
MR	160.948
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.03497
PM7_Total_Energy_ev	-7356.66505
PM7_Electronic_Energy_ev	-76227.49799
PM7_Dipole_Debye	6.89371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.634
PM7_LUMO_Energy_ev	-1.235
PM7_COSMO_Area_square_ang	504.52
PM7_COSMO_Volue_cubic_ang	696.04
PM7_Electron_Affinity_ev	1.235
PM7_Ionization_Energy_ev	8.634
PM7_Energy_Gap_ev	7.399
PM7_Global_Hardness_ev	3.6995
PM7_Global_Softness_ev	0.27030679821597514
PM7_Chemical_Potential_ev	-4.9345
PM7_Electronigativity_ev	4.9345
PM7_Back_Donation_Energy_ev	-0.924875
PM7_Electrophilicity_ev	3.2908893431544803
OPENEYE_Name	2-[3-[(3~{R})-3-[(~{S})-[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)ammonio]butoxy]phenyl]acetate
SMILES	c1ccc(cc1)C(c2ccccc2)C[NH+](Cc3cccc(c3Cl)C(F)(F)F)C(C)CCOc4cccc(c4)CC(=O)[O-]
Canonical_SMILES	OC(=O)Cc1cccc(c1)OCC[C@H]([N@@H+](CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F)C
InChI	1/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/f/h39H
InChI_3D	1S/C34H33ClF3NO3/c1-24(18-19-42-29-16-8-10-25(20-29)21-32(40)41)39(22-28-15-9-17-31(33(28)35)34(36,37)38)23-30(26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-17,20,24,30H,18-19,21-23H2,1H3,(H,40,41)/p+1/t24-/m1/s1
AuxInfo	1/1/N:26,1,2,3,4,5,6,8,7,15,9,10,11,12,13,16,14,29,31,17,27,28,30,33,20,18,19,21,23,32,22,25,24,34,42,39,40,41,35,36,37,38/E:(2,3)(4,5,6,7)(11,12,13,14)(26,27)(36,37,38)(40,41)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OO-OFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s7;d8;s8;;d9s10;d11s12;s15d17;s13;d14;d16s17;d21s22;;;s20s25;s21;;;s29;s18s19s30;s26s29;s22;s28s30s33;d25;s25;s23s31;s34;s34;s34;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s35;/rC:;-3.7604,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,3.8779,0;-3.2629,2.1429,0;3.5001,4.1383,0;2.61,9.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,3.8779,0;-2.2577,2.1429,0;2.5,4.1384,0;4.0051,5.0015,0;2.6071,10.5156,0;1.7395,9.013,0;.872,10.5155,0;0,2.0104,0;-1.75,3.0104,0;1.7425,11.0181,0;2,5.0104,0;3.5051,5.8735,0;.866,9.5104,0;2.5,5.8824,0;1.7454,13.0181,0;-1,6.0104,0;1.7439,12.0181,0;1,5.0104,0;0,7.0104,0;0,4.0104,0;0,8.0104,0;0,3.0104,0;0,6.0104,0;4.0102,6.7365,0;0,5.0104,0;2.6121,13.5169,0;.8801,13.5194,0;0,9.0104,0;3.1471,7.2416,0;4.8733,6.2314,0;4.5153,7.5996,0;2.0026,6.7499,0;0,-.5,0;-4.2604,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,4.3105,0;-3.5135,1.7103,0;3.7488,3.7046,0;3.0434,9.2662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,4.3116,0;-2.009,1.7092,0;2.2494,3.7058,0;4.5051,4.9993,0;3.0401,10.7656,0;1.7409,8.513,0;.4397,10.7668,0;-1,5.5104,0;-1,6.5104,0;-1.5,6.0104,0;1.2439,12.0189,0;2.2439,12.0174,0;1,4.5104,0;1,5.5104,0;.5,7.0104,0;-.5,7.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,8.0104,0;.5,8.0104,0;.5,3.0104,0;.5,6.0104,0;-.5,5.0104,0;
Duplicates	DB17146_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17146_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17146_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17146_p7.sdf