CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05678 (5538)

Formula C₃₁H₂₅F₃N₂O₄

MW 546.55

InChIKey AZUIUVJESCFSLJ-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.64

logP 7.2013

PSA 67.87

MR 148.431

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.549

PM7_Total_Energy_ev -7095.72138

PM7_Electronic_Energy_ev -62489.3621

PM7_Dipole_Debye 7.09755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.859

PM7_LUMO_Energy_ev -1.065

PM7_COSMO_Area_square_ang 517.15

PM7_COSMO_Volue_cubic_ang 628.39

PM7_Electron_Affinity_ev 1.065

PM7_Ionization_Energy_ev 8.859

PM7_Energy_Gap_ev 7.794

PM7_Global_Hardness_ev 3.897

PM7_Global_Softness_ev 0.25660764690787785

PM7_Chemical_Potential_ev -4.962

PM7_Electronigativity_ev 4.962

PM7_Back_Donation_Energy_ev -0.97425

PM7_Electrophilicity_ev 3.159025404157044

OPENEYE_Name phenyl 6-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3,4-dihydro-1~{H}-isoquinoline-2-carboxylate

SMILES c1ccc(cc1)OC(=O)N2Cc3ccc(cc3CC2)NC(=O)c4cccc(c4c5ccc(cc5)C(F)(F)F)OC

Canonical_SMILES COc1cccc(c1c1ccc(cc1)C(F)(F)F)C(=O)Nc1ccc2c(c1)CCN(C2)C(=O)Oc1ccccc1

InChI 1/C31H25F3N2O4/c1-39-27-9-5-8-26(28(27)20-10-13-23(14-11-20)31(32,33)34)29(37)35-24-15-12-22-19-36(17-16-21(22)18-24)30(38)40-25-6-3-2-4-7-25/h2-15,18H,16-17,19H2,1H3,(H,35,37)/f/h35H

InChI_3D 1S/C31H25F3N2O4/c1-39-27-9-5-8-26(28(27)20-10-13-23(14-11-20)31(32,33)34)29(37)35-24-15-12-22-19-36(17-16-21(22)18-24)30(38)40-25-6-3-2-4-7-25/h2-15,18H,16-17,19H2,1H3,(H,35,37)

AuxInfo 1/1/N:30,1,2,3,4,12,13,7,14,5,6,8,9,10,11,27,29,15,28,16,20,19,21,22,23,18,24,17,25,26,31,38,39,40,33,32,34,35,37,36/E:(3,4)(6,7)(10,11)(13,14)(32,33,34)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;;d5;s6;d8;s2;d3;s4;;s5d6;s16;s7d17;s8;s15d19;s9d10;s11d15;d12s13;d14s17;s18;;s20;s19;s27;;s21;s26s28s29;s22s25;d25;d26;s23s26;s24s30;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s29;s30;s30;s30;s33;/rC:6.9739,3.988,0;6.9715,2.988,0;6.112,4.4952,0;-3.4641,-2.0026,0;-.2109,-4.8783,0;.6521,-3.3732,0;-2.5966,-1.5051,0;.8707,1.5185,0;.6611,-5.3783,0;1.5242,-3.8732,0;0,1.0089,0;6.0983,2.4901,0;5.2388,3.9972,0;-3.4641,-3.0078,0;.8707,-.4993,0;-.211,-3.8782,0;-1.7291,-3.0077,0;-1.7291,-2.0025,0;1.7414,1.0089,0;1.7371,0,0;1.5331,-4.8783,0;;5.2275,2.9921,0;-2.5966,-3.5155,0;-.8638,-1.5013,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-3.4626,-5.0155,0;2.4006,-5.3757,0;3.4848,1.0014,0;-.8653,-.5013,0;.0029,-2,0;5.2168,.9922,0;4.3588,2.4968,0;-2.5966,-4.5155,0;1.9031,-6.2432,0;2.898,-4.5082,0;3.2681,-5.8731,0;7.4082,4.2357,0;7.4035,2.7363,0;6.1154,4.9952,0;-3.8968,-1.7519,0;-.6435,-5.1289,0;.6499,-2.8732,0;-2.5966,-1.0051,0;.8707,2.0185,0;.6611,-5.8783,0;1.9557,-3.6206,0;-.4338,1.2576,0;6.0971,1.9901,0;4.8079,4.2508,0;-3.8978,-3.2565,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-3.7126,-4.5825,0;-3.2126,-5.4485,0;-3.8956,-5.2655,0;-1.2987,-.2519,0;

Duplicates DB05678

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05678.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05678.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05678.sdf

Formula	C₃₁H₂₅F₃N₂O₄
MW	546.55
InChIKey	AZUIUVJESCFSLJ-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.64
logP	7.2013
PSA	67.87
MR	148.431
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.549
PM7_Total_Energy_ev	-7095.72138
PM7_Electronic_Energy_ev	-62489.3621
PM7_Dipole_Debye	7.09755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.859
PM7_LUMO_Energy_ev	-1.065
PM7_COSMO_Area_square_ang	517.15
PM7_COSMO_Volue_cubic_ang	628.39
PM7_Electron_Affinity_ev	1.065
PM7_Ionization_Energy_ev	8.859
PM7_Energy_Gap_ev	7.794
PM7_Global_Hardness_ev	3.897
PM7_Global_Softness_ev	0.25660764690787785
PM7_Chemical_Potential_ev	-4.962
PM7_Electronigativity_ev	4.962
PM7_Back_Donation_Energy_ev	-0.97425
PM7_Electrophilicity_ev	3.159025404157044
OPENEYE_Name	phenyl 6-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3,4-dihydro-1~{H}-isoquinoline-2-carboxylate
SMILES	c1ccc(cc1)OC(=O)N2Cc3ccc(cc3CC2)NC(=O)c4cccc(c4c5ccc(cc5)C(F)(F)F)OC
Canonical_SMILES	COc1cccc(c1c1ccc(cc1)C(F)(F)F)C(=O)Nc1ccc2c(c1)CCN(C2)C(=O)Oc1ccccc1
InChI	1/C31H25F3N2O4/c1-39-27-9-5-8-26(28(27)20-10-13-23(14-11-20)31(32,33)34)29(37)35-24-15-12-22-19-36(17-16-21(22)18-24)30(38)40-25-6-3-2-4-7-25/h2-15,18H,16-17,19H2,1H3,(H,35,37)/f/h35H
InChI_3D	1S/C31H25F3N2O4/c1-39-27-9-5-8-26(28(27)20-10-13-23(14-11-20)31(32,33)34)29(37)35-24-15-12-22-19-36(17-16-21(22)18-24)30(38)40-25-6-3-2-4-7-25/h2-15,18H,16-17,19H2,1H3,(H,35,37)
AuxInfo	1/1/N:30,1,2,3,4,12,13,7,14,5,6,8,9,10,11,27,29,15,28,16,20,19,21,22,23,18,24,17,25,26,31,38,39,40,33,32,34,35,37,36/E:(3,4)(6,7)(10,11)(13,14)(32,33,34)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4;;d5;s6;d8;s2;d3;s4;;s5d6;s16;s7d17;s8;s15d19;s9d10;s11d15;d12s13;d14s17;s18;;s20;s19;s27;;s21;s26s28s29;s22s25;d25;d26;s23s26;s24s30;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s27;s27;s28;s28;s29;s29;s30;s30;s30;s33;/rC:6.9739,3.988,0;6.9715,2.988,0;6.112,4.4952,0;-3.4641,-2.0026,0;-.2109,-4.8783,0;.6521,-3.3732,0;-2.5966,-1.5051,0;.8707,1.5185,0;.6611,-5.3783,0;1.5242,-3.8732,0;0,1.0089,0;6.0983,2.4901,0;5.2388,3.9972,0;-3.4641,-3.0078,0;.8707,-.4993,0;-.211,-3.8782,0;-1.7291,-3.0077,0;-1.7291,-2.0025,0;1.7414,1.0089,0;1.7371,0,0;1.5331,-4.8783,0;;5.2275,2.9921,0;-2.5966,-3.5155,0;-.8638,-1.5013,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-3.4626,-5.0155,0;2.4006,-5.3757,0;3.4848,1.0014,0;-.8653,-.5013,0;.0029,-2,0;5.2168,.9922,0;4.3588,2.4968,0;-2.5966,-4.5155,0;1.9031,-6.2432,0;2.898,-4.5082,0;3.2681,-5.8731,0;7.4082,4.2357,0;7.4035,2.7363,0;6.1154,4.9952,0;-3.8968,-1.7519,0;-.6435,-5.1289,0;.6499,-2.8732,0;-2.5966,-1.0051,0;.8707,2.0185,0;.6611,-5.8783,0;1.9557,-3.6206,0;-.4338,1.2576,0;6.0971,1.9901,0;4.8079,4.2508,0;-3.8978,-3.2565,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-3.7126,-4.5825,0;-3.2126,-5.4485,0;-3.8956,-5.2655,0;-1.2987,-.2519,0;
Duplicates	DB05678
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05678.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05678.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05678.sdf