CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03791_p0 (4078)

Formula C₃₃H₃₁ClF₃NO₃

MW 582.07

InChIKey NAXSRXHZFIBFMI-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 0

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 8.1

logP 8.0891

PSA 49.77

MR 154.883

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.49898

PM7_Total_Energy_ev -7207.64027

PM7_Electronic_Energy_ev -67317.18846

PM7_Dipole_Debye 5.51113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev -0.841

PM7_COSMO_Area_square_ang 537.6

PM7_COSMO_Volue_cubic_ang 684.44

PM7_Electron_Affinity_ev 0.841

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -4.953

PM7_Electronigativity_ev 4.953

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 2.9830020671206228

OPENEYE_Name 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetic acid

SMILES c1ccc(cc1)C(c2ccccc2)CN(Cc3cccc(c3Cl)C(F)(F)F)CCCOc4cccc(c4)CC(=O)O

Canonical_SMILES OC(=O)Cc1cccc(c1)OCCCN(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/h39H

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)

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:1,2,3,4,5,6,8,7,28,15,9,10,11,12,13,16,14,29,31,17,26,27,30,20,18,19,21,23,32,22,25,24,33,41,38,39,40,34,36,35,37/E:(1,2)(3,4,5,6)(11,12,13,14)(25,26)(35,36,37)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-3.3698,-.3563,0;-1.9923,8.967,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;-2.8698,.5098,0;-4.3698,-.3621,0;-2.4948,9.8316,0;-2.4949,8.0965,0;-3.9974,8.964,0;0,2.0104,0;0,5.5104,0;-3.4948,9.8345,0;-3.375,1.3788,0;-4.875,.5069,0;-3.5,8.0905,0;-4.3801,1.3818,0;-4.4923,11.568,0;-3.9936,10.7012,0;-2.5,2.8944,0;-3,5.4925,0;-2.5,4.6264,0;-1,3.7604,0;-3.5,6.3585,0;0,3.7604,0;-5.875,.501,0;-2,3.7604,0;-3.9911,12.4333,0;-5.4923,11.5694,0;-4,7.2245,0;-5.8809,1.501,0;-5.8691,-.499,0;-6.875,.4951,0;-4.8827,2.2463,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-3.1185,-.7886,0;-1.4923,8.9677,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-2.3698,.5105,0;-4.6179,-.7963,0;-2.2448,10.2646,0;-2.2436,7.6642,0;-4.4974,8.9654,0;-4.4269,10.4519,0;-3.5602,10.9506,0;-2.933,3.1444,0;-2.067,2.6444,0;-3.433,5.2425,0;-2.567,5.7425,0;-2.067,4.8764,0;-2.933,4.3764,0;-1,3.2604,0;-1,4.2604,0;-3.933,6.1085,0;-3.067,6.6085,0;.5,3.7604,0;-5.7417,12.0028,0;

Duplicates DB03791_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03791_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03791_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03791_p0.sdf

Formula	C₃₃H₃₁ClF₃NO₃
MW	582.07
InChIKey	NAXSRXHZFIBFMI-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	0
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	8.1
logP	8.0891
PSA	49.77
MR	154.883
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.49898
PM7_Total_Energy_ev	-7207.64027
PM7_Electronic_Energy_ev	-67317.18846
PM7_Dipole_Debye	5.51113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	-0.841
PM7_COSMO_Area_square_ang	537.6
PM7_COSMO_Volue_cubic_ang	684.44
PM7_Electron_Affinity_ev	0.841
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-4.953
PM7_Electronigativity_ev	4.953
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	2.9830020671206228
OPENEYE_Name	2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]acetic acid
SMILES	c1ccc(cc1)C(c2ccccc2)CN(Cc3cccc(c3Cl)C(F)(F)F)CCCOc4cccc(c4)CC(=O)O
Canonical_SMILES	OC(=O)Cc1cccc(c1)OCCCN(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/h39H
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)
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:1,2,3,4,5,6,8,7,28,15,9,10,11,12,13,16,14,29,31,17,26,27,30,20,18,19,21,23,32,22,25,24,33,41,38,39,40,34,36,35,37/E:(1,2)(3,4,5,6)(11,12,13,14)(25,26)(35,36,37)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:;0,7.5208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.0233,0;-.8675,7.0233,0;-3.3698,-.3563,0;-1.9923,8.967,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.0181,0;-.8675,6.0181,0;-2.8698,.5098,0;-4.3698,-.3621,0;-2.4948,9.8316,0;-2.4949,8.0965,0;-3.9974,8.964,0;0,2.0104,0;0,5.5104,0;-3.4948,9.8345,0;-3.375,1.3788,0;-4.875,.5069,0;-3.5,8.0905,0;-4.3801,1.3818,0;-4.4923,11.568,0;-3.9936,10.7012,0;-2.5,2.8944,0;-3,5.4925,0;-2.5,4.6264,0;-1,3.7604,0;-3.5,6.3585,0;0,3.7604,0;-5.875,.501,0;-2,3.7604,0;-3.9911,12.4333,0;-5.4923,11.5694,0;-4,7.2245,0;-5.8809,1.501,0;-5.8691,-.499,0;-6.875,.4951,0;-4.8827,2.2463,0;0,-.5,0;0,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.2739,0;-1.3002,7.2739,0;-3.1185,-.7886,0;-1.4923,8.9677,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,5.7694,0;-1.3012,5.7694,0;-2.3698,.5105,0;-4.6179,-.7963,0;-2.2448,10.2646,0;-2.2436,7.6642,0;-4.4974,8.9654,0;-4.4269,10.4519,0;-3.5602,10.9506,0;-2.933,3.1444,0;-2.067,2.6444,0;-3.433,5.2425,0;-2.567,5.7425,0;-2.067,4.8764,0;-2.933,4.3764,0;-1,3.2604,0;-1,4.2604,0;-3.933,6.1085,0;-3.067,6.6085,0;.5,3.7604,0;-5.7417,12.0028,0;
Duplicates	DB03791_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03791_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03791_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03791_p0.sdf