CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12414_p0 (10176)

Formula C₃₄H₃₁F₃N₂O₃

MW 572.63

InChIKey WSYALRNYQFNNGP-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.75

logP 7.7293

PSA 58.64

MR 160.178

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.39354

PM7_Total_Energy_ev -7249.84184

PM7_Electronic_Energy_ev -66753.59318

PM7_Dipole_Debye 5.26196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -1.134

PM7_COSMO_Area_square_ang 556.71

PM7_COSMO_Volue_cubic_ang 686.69

PM7_Electron_Affinity_ev 1.134

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 7.688

PM7_Global_Hardness_ev 3.844

PM7_Global_Softness_ev 0.2601456815816857

PM7_Chemical_Potential_ev -4.978

PM7_Electronigativity_ev 4.978

PM7_Back_Donation_Energy_ev -0.961

PM7_Electrophilicity_ev 3.223267950052029

OPENEYE_Name methyl (2~{R})-2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]-1-piperidyl]acetate

SMILES c1ccc(cc1)C(C(=O)OC)N2CCC(CC2)c3ccc(cc3)NC(=O)c4ccccc4c5ccc(cc5)C(F)(F)F

Canonical_SMILES COC(=O)[C@@H](c1ccccc1)N1CC[C@H](CC1)c1ccc(cc1)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F

InChI 1/C34H31F3N2O3/c1-42-33(41)31(26-7-3-2-4-8-26)39-21-19-24(20-22-39)23-13-17-28(18-14-23)38-32(40)30-10-6-5-9-29(30)25-11-15-27(16-12-25)34(35,36)37/h2-18,24,31H,19-22H2,1H3,(H,38,40)/f/h38H

InChI_3D 1S/C34H31F3N2O3/c1-42-33(41)31(26-7-3-2-4-8-26)39-21-19-24(20-22-39)23-13-17-28(18-14-23)38-32(40)30-10-6-5-9-29(30)25-11-15-27(16-12-25)34(35,36)37/h2-18,24,31H,19-22H2,1H3,(H,38,40)/t31-/m1/s1

AuxInfo 1/1/N:32,1,4,5,2,3,12,13,6,9,7,8,10,11,14,15,16,17,27,28,29,30,21,31,18,22,23,24,19,20,33,25,26,34,40,41,42,36,35,37,38,39/E:(3,4)(7,8)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(35,36,37)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;s3;;;s4;d5;d7;s8;d10;s11;s7d8;d6s18;d9s19;s10d11;d12s13;s14d15;s16d17;s20;;;;s27;s28;s21s27s28;;s22s26;s23;s29s30s33;s24s25;d25;d26;s26s32;s34;s34;s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s33;s36;/rC:0,7.5208,0;5.9742,-5.7849,0;4.9897,-5.9605,0;.8675,7.0233,0;-.8675,7.0233,0;6.3199,-4.8465,0;5.6374,-1.667,0;7.2654,-2.2668,0;4.3443,-5.1898,0;2.1081,-1.1661,0;.7779,-2.2801,0;.8675,6.0181,0;-.8675,6.0181,0;5.9849,-.7238,0;7.6129,-1.3236,0;2.7535,-1.9368,0;1.4233,-3.0507,0;6.2794,-2.4338,0;5.6745,-4.0759,0;4.6834,-4.2436,0;1.1236,-1.3417,0;0,5.5104,0;6.9744,-.5473,0;2.4144,-2.883,0;4.0414,-3.4769,0;1,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.5,4.6264,0;0,3.7604,0;7.3201,.391,0;0,2.0104,0;3.0564,-3.6496,0;4.3843,-2.5376,0;1.5,2.8944,0;1.5,4.6264,0;6.3818,.7367,0;8.2585,.0453,0;7.6658,1.3294,0;0,8.0208,0;6.2952,-6.1682,0;4.8189,-6.4304,0;1.3001,7.2739,0;-1.3002,7.2739,0;6.8125,-4.7609,0;5.1448,-1.7527,0;7.5848,-2.6516,0;3.8521,-5.2776,0;2.2789,-.6962,0;.2853,-2.3657,0;1.3012,5.7694,0;-1.3012,5.7694,0;5.6639,-.3405,0;8.1059,-1.2402,0;3.2457,-1.849,0;1.2505,-3.5199,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;2.5,5.1264,0;2.5,4.1264,0;3,4.6264,0;-.5,3.7604,0;2.8849,-4.1193,0;

Duplicates DB12414_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12414_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12414_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12414_p0.sdf

Formula	C₃₄H₃₁F₃N₂O₃
MW	572.63
InChIKey	WSYALRNYQFNNGP-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.75
logP	7.7293
PSA	58.64
MR	160.178
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.39354
PM7_Total_Energy_ev	-7249.84184
PM7_Electronic_Energy_ev	-66753.59318
PM7_Dipole_Debye	5.26196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-1.134
PM7_COSMO_Area_square_ang	556.71
PM7_COSMO_Volue_cubic_ang	686.69
PM7_Electron_Affinity_ev	1.134
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	7.688
PM7_Global_Hardness_ev	3.844
PM7_Global_Softness_ev	0.2601456815816857
PM7_Chemical_Potential_ev	-4.978
PM7_Electronigativity_ev	4.978
PM7_Back_Donation_Energy_ev	-0.961
PM7_Electrophilicity_ev	3.223267950052029
OPENEYE_Name	methyl (2~{R})-2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]-1-piperidyl]acetate
SMILES	c1ccc(cc1)C(C(=O)OC)N2CCC(CC2)c3ccc(cc3)NC(=O)c4ccccc4c5ccc(cc5)C(F)(F)F
Canonical_SMILES	COC(=O)[C@@H](c1ccccc1)N1CC[C@H](CC1)c1ccc(cc1)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F
InChI	1/C34H31F3N2O3/c1-42-33(41)31(26-7-3-2-4-8-26)39-21-19-24(20-22-39)23-13-17-28(18-14-23)38-32(40)30-10-6-5-9-29(30)25-11-15-27(16-12-25)34(35,36)37/h2-18,24,31H,19-22H2,1H3,(H,38,40)/f/h38H
InChI_3D	1S/C34H31F3N2O3/c1-42-33(41)31(26-7-3-2-4-8-26)39-21-19-24(20-22-39)23-13-17-28(18-14-23)38-32(40)30-10-6-5-9-29(30)25-11-15-27(16-12-25)34(35,36)37/h2-18,24,31H,19-22H2,1H3,(H,38,40)/t31-/m1/s1
AuxInfo	1/1/N:32,1,4,5,2,3,12,13,6,9,7,8,10,11,14,15,16,17,27,28,29,30,21,31,18,22,23,24,19,20,33,25,26,34,40,41,42,36,35,37,38,39/E:(3,4)(7,8)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(35,36,37)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;s3;;;s4;d5;d7;s8;d10;s11;s7d8;d6s18;d9s19;s10d11;d12s13;s14d15;s16d17;s20;;;;s27;s28;s21s27s28;;s22s26;s23;s29s30s33;s24s25;d25;d26;s26s32;s34;s34;s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s32;s32;s33;s36;/rC:0,7.5208,0;5.9742,-5.7849,0;4.9897,-5.9605,0;.8675,7.0233,0;-.8675,7.0233,0;6.3199,-4.8465,0;5.6374,-1.667,0;7.2654,-2.2668,0;4.3443,-5.1898,0;2.1081,-1.1661,0;.7779,-2.2801,0;.8675,6.0181,0;-.8675,6.0181,0;5.9849,-.7238,0;7.6129,-1.3236,0;2.7535,-1.9368,0;1.4233,-3.0507,0;6.2794,-2.4338,0;5.6745,-4.0759,0;4.6834,-4.2436,0;1.1236,-1.3417,0;0,5.5104,0;6.9744,-.5473,0;2.4144,-2.883,0;4.0414,-3.4769,0;1,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;2.5,4.6264,0;0,3.7604,0;7.3201,.391,0;0,2.0104,0;3.0564,-3.6496,0;4.3843,-2.5376,0;1.5,2.8944,0;1.5,4.6264,0;6.3818,.7367,0;8.2585,.0453,0;7.6658,1.3294,0;0,8.0208,0;6.2952,-6.1682,0;4.8189,-6.4304,0;1.3001,7.2739,0;-1.3002,7.2739,0;6.8125,-4.7609,0;5.1448,-1.7527,0;7.5848,-2.6516,0;3.8521,-5.2776,0;2.2789,-.6962,0;.2853,-2.3657,0;1.3012,5.7694,0;-1.3012,5.7694,0;5.6639,-.3405,0;8.1059,-1.2402,0;3.2457,-1.849,0;1.2505,-3.5199,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;2.5,5.1264,0;2.5,4.1264,0;3,4.6264,0;-.5,3.7604,0;2.8849,-4.1193,0;
Duplicates	DB12414_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12414_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12414_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12414_p0.sdf