CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17146_p0 (13372)

Formula C₃₄H₃₃ClF₃NO₃

MW 596.09

InChIKey ZLJZDYOBXVOTSA-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

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 8.64

logP 8.4776

PSA 49.77

MR 159.69

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.19318

PM7_Total_Energy_ev -7357.67503

PM7_Electronic_Energy_ev -74978.96037

PM7_Dipole_Debye 4.25312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.082

PM7_LUMO_Energy_ev -0.808

PM7_COSMO_Area_square_ang 516.22

PM7_COSMO_Volue_cubic_ang 721.81

PM7_Electron_Affinity_ev 0.808

PM7_Ionization_Energy_ev 9.082

PM7_Energy_Gap_ev 8.274

PM7_Global_Hardness_ev 4.137

PM7_Global_Softness_ev 0.24172105390379503

PM7_Chemical_Potential_ev -4.945

PM7_Electronigativity_ev 4.945

PM7_Back_Donation_Energy_ev -1.03425

PM7_Electrophilicity_ev 2.9554054870679236

OPENEYE_Name 2-[3-[(3~{R})-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]phenyl]acetic acid

SMILES c1ccc(cc1)C(c2ccccc2)CN(Cc3cccc(c3Cl)C(F)(F)F)C(C)CCOc4cccc(c4)CC(=O)O

Canonical_SMILES OC(=O)Cc1cccc(c1)OCC[C@H](N(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/h40H

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)/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:26,1,2,3,4,5,6,8,7,15,9,10,11,12,13,16,14,29,31,17,27,28,30,33,20,18,19,21,23,32,22,25,24,34,42,39,40,41,35,37,36,38/E:(2,3)(4,5,6,7)(11,12,13,14)(26,27)(36,37,38)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:;0,6.7708,0;-.8675,.4975,0;.8675,.4975,0;.8675,6.2733,0;-.8675,6.2733,0;3.3698,-1.1063,0;1.9923,8.217,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.2681,0;-.8675,5.2681,0;2.8698,-.2402,0;4.3698,-1.1121,0;2.4948,9.0816,0;2.4949,7.3465,0;3.9974,8.214,0;0,2.0104,0;0,4.7604,0;3.4948,9.0845,0;3.375,.6288,0;4.875,-.2431,0;3.5,7.3405,0;4.3801,.6318,0;4.4923,10.818,0;3.366,3.3764,0;3.9936,9.9512,0;2.5,2.1444,0;3,4.7425,0;1,3.0104,0;3.5,5.6085,0;0,3.0104,0;2.5,3.8764,0;5.875,-.249,0;2,3.0104,0;3.9911,11.6833,0;5.4923,10.8194,0;4,6.4745,0;5.8809,.751,0;5.8691,-1.249,0;6.875,-.2549,0;4.8827,1.4963,0;0,-.5,0;0,7.2708,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,6.5239,0;-1.3002,6.5239,0;3.1185,-1.5386,0;1.4923,8.2177,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.0194,0;-1.3012,5.0194,0;2.3698,-.2395,0;4.6179,-1.5462,0;2.2448,9.5146,0;2.2436,6.9142,0;4.4974,8.2154,0;3.116,2.9434,0;3.616,3.8094,0;3.799,3.1264,0;4.4269,9.7019,0;3.5602,10.2006,0;2.067,1.8944,0;2.933,2.3944,0;2.567,4.9925,0;3.433,4.4925,0;1,3.5104,0;1,2.5104,0;3.933,5.3585,0;3.067,5.8585,0;-.5,3.0104,0;2.067,4.1264,0;5.7417,11.2528,0;

Duplicates DB17146_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17146_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17146_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17146_p0.sdf

Formula	C₃₄H₃₃ClF₃NO₃
MW	596.09
InChIKey	ZLJZDYOBXVOTSA-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
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	8.64
logP	8.4776
PSA	49.77
MR	159.69
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.19318
PM7_Total_Energy_ev	-7357.67503
PM7_Electronic_Energy_ev	-74978.96037
PM7_Dipole_Debye	4.25312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.082
PM7_LUMO_Energy_ev	-0.808
PM7_COSMO_Area_square_ang	516.22
PM7_COSMO_Volue_cubic_ang	721.81
PM7_Electron_Affinity_ev	0.808
PM7_Ionization_Energy_ev	9.082
PM7_Energy_Gap_ev	8.274
PM7_Global_Hardness_ev	4.137
PM7_Global_Softness_ev	0.24172105390379503
PM7_Chemical_Potential_ev	-4.945
PM7_Electronigativity_ev	4.945
PM7_Back_Donation_Energy_ev	-1.03425
PM7_Electrophilicity_ev	2.9554054870679236
OPENEYE_Name	2-[3-[(3~{R})-3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]butoxy]phenyl]acetic acid
SMILES	c1ccc(cc1)C(c2ccccc2)CN(Cc3cccc(c3Cl)C(F)(F)F)C(C)CCOc4cccc(c4)CC(=O)O
Canonical_SMILES	OC(=O)Cc1cccc(c1)OCC[C@H](N(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/h40H
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)/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:26,1,2,3,4,5,6,8,7,15,9,10,11,12,13,16,14,29,31,17,27,28,30,33,20,18,19,21,23,32,22,25,24,34,42,39,40,41,35,37,36,38/E:(2,3)(4,5,6,7)(11,12,13,14)(26,27)(36,37,38)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/rC:;0,6.7708,0;-.8675,.4975,0;.8675,.4975,0;.8675,6.2733,0;-.8675,6.2733,0;3.3698,-1.1063,0;1.9923,8.217,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,5.2681,0;-.8675,5.2681,0;2.8698,-.2402,0;4.3698,-1.1121,0;2.4948,9.0816,0;2.4949,7.3465,0;3.9974,8.214,0;0,2.0104,0;0,4.7604,0;3.4948,9.0845,0;3.375,.6288,0;4.875,-.2431,0;3.5,7.3405,0;4.3801,.6318,0;4.4923,10.818,0;3.366,3.3764,0;3.9936,9.9512,0;2.5,2.1444,0;3,4.7425,0;1,3.0104,0;3.5,5.6085,0;0,3.0104,0;2.5,3.8764,0;5.875,-.249,0;2,3.0104,0;3.9911,11.6833,0;5.4923,10.8194,0;4,6.4745,0;5.8809,.751,0;5.8691,-1.249,0;6.875,-.2549,0;4.8827,1.4963,0;0,-.5,0;0,7.2708,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,6.5239,0;-1.3002,6.5239,0;3.1185,-1.5386,0;1.4923,8.2177,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.0194,0;-1.3012,5.0194,0;2.3698,-.2395,0;4.6179,-1.5462,0;2.2448,9.5146,0;2.2436,6.9142,0;4.4974,8.2154,0;3.116,2.9434,0;3.616,3.8094,0;3.799,3.1264,0;4.4269,9.7019,0;3.5602,10.2006,0;2.067,1.8944,0;2.933,2.3944,0;2.567,4.9925,0;3.433,4.4925,0;1,3.5104,0;1,2.5104,0;3.933,5.3585,0;3.067,5.8585,0;-.5,3.0104,0;2.067,4.1264,0;5.7417,11.2528,0;
Duplicates	DB17146_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17146_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17146_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17146_p0.sdf