CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12414_p7 (10177)

Formula C₃₄H₃₂F₃N₂O₃

MW 573.64

InChIKey WSYALRNYQFNNGP-XKLGRVMWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.75

logP 7.9435

PSA 59.84

MR 161.141

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.16729

PM7_Total_Energy_ev -7257.35865

PM7_Electronic_Energy_ev -67754.01378

PM7_Dipole_Debye 18.41317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.036

PM7_LUMO_Energy_ev -3.999

PM7_COSMO_Area_square_ang 555.09

PM7_COSMO_Volue_cubic_ang 691.46

PM7_Electron_Affinity_ev 3.999

PM7_Ionization_Energy_ev 11.036

PM7_Energy_Gap_ev 7.037

PM7_Global_Hardness_ev 3.5185

PM7_Global_Softness_ev 0.28421202216853775

PM7_Chemical_Potential_ev -7.5175

PM7_Electronigativity_ev 7.5175

PM7_Back_Donation_Energy_ev -0.879625

PM7_Electrophilicity_ev 8.03080947136564

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

SMILES c1ccc(cc1)C(C(=O)OC)[NH+]2CCC(CC2)c3ccc(cc3)NC(=O)c4ccccc4c5ccc(cc5)C(F)(F)F

Canonical_SMILES COC(=O)[C@H]([N@@H+]1CC[C@H](CC1)c1ccc(cc1)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F)c1ccccc1

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)/p+1/fC34H32F3N2O3/h38-39H/q+1

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)/p+1/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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:-3.5503,6.2246,0;5.9742,-5.7849,0;4.9897,-5.9605,0;-2.5663,6.4031,0;-3.8932,5.2852,0;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;-1.9187,5.6343,0;-3.2456,4.5165,0;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;-2.255,4.6871,0;6.9744,-.5473,0;2.4144,-2.883,0;4.0414,-3.4769,0;-.3627,3.9931,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.3424,4.2972,0;-1.1275,3.3488,0;7.3201,.391,0;0,2.0104,0;3.0564,-3.6496,0;4.3843,-2.5376,0;-.5383,4.9775,0;.5776,3.6529,0;6.3818,.7367,0;8.2585,.0453,0;7.6658,1.3294,0;-3.8725,6.607,0;6.2952,-6.1682,0;4.8189,-6.4304,0;-2.3969,6.8735,0;-4.3856,5.1982,0;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;-1.4267,5.7236,0;-3.4171,4.0468,0;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;1.6646,3.9148,0;1.7248,4.6193,0;1.0203,4.6796,0;-1.5099,3.0266,0;2.8849,-4.1193,0;.3221,2.3928,0;

Duplicates DB12414_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12414_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12414_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12414_p7.sdf

Formula	C₃₄H₃₂F₃N₂O₃
MW	573.64
InChIKey	WSYALRNYQFNNGP-XKLGRVMWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.75
logP	7.9435
PSA	59.84
MR	161.141
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.16729
PM7_Total_Energy_ev	-7257.35865
PM7_Electronic_Energy_ev	-67754.01378
PM7_Dipole_Debye	18.41317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.036
PM7_LUMO_Energy_ev	-3.999
PM7_COSMO_Area_square_ang	555.09
PM7_COSMO_Volue_cubic_ang	691.46
PM7_Electron_Affinity_ev	3.999
PM7_Ionization_Energy_ev	11.036
PM7_Energy_Gap_ev	7.037
PM7_Global_Hardness_ev	3.5185
PM7_Global_Softness_ev	0.28421202216853775
PM7_Chemical_Potential_ev	-7.5175
PM7_Electronigativity_ev	7.5175
PM7_Back_Donation_Energy_ev	-0.879625
PM7_Electrophilicity_ev	8.03080947136564
OPENEYE_Name	methyl (2~{R})-2-phenyl-2-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-1-ium-1-yl]acetate
SMILES	c1ccc(cc1)C(C(=O)OC)[NH+]2CCC(CC2)c3ccc(cc3)NC(=O)c4ccccc4c5ccc(cc5)C(F)(F)F
Canonical_SMILES	COC(=O)[C@H]([N@@H+]1CC[C@H](CC1)c1ccc(cc1)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F)c1ccccc1
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)/p+1/fC34H32F3N2O3/h38-39H/q+1
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)/p+1/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:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:-3.5503,6.2246,0;5.9742,-5.7849,0;4.9897,-5.9605,0;-2.5663,6.4031,0;-3.8932,5.2852,0;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;-1.9187,5.6343,0;-3.2456,4.5165,0;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;-2.255,4.6871,0;6.9744,-.5473,0;2.4144,-2.883,0;4.0414,-3.4769,0;-.3627,3.9931,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.3424,4.2972,0;-1.1275,3.3488,0;7.3201,.391,0;0,2.0104,0;3.0564,-3.6496,0;4.3843,-2.5376,0;-.5383,4.9775,0;.5776,3.6529,0;6.3818,.7367,0;8.2585,.0453,0;7.6658,1.3294,0;-3.8725,6.607,0;6.2952,-6.1682,0;4.8189,-6.4304,0;-2.3969,6.8735,0;-4.3856,5.1982,0;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;-1.4267,5.7236,0;-3.4171,4.0468,0;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;1.6646,3.9148,0;1.7248,4.6193,0;1.0203,4.6796,0;-1.5099,3.0266,0;2.8849,-4.1193,0;.3221,2.3928,0;
Duplicates	DB12414_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12414_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12414_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12414_p7.sdf