CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12934 (10700)

Formula C₃₉H₃₇F₃N₂O₈

MW 718.73

InChIKey FPUQGCOBYOXAED-ZGQWZVPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 52

Number_Rings 4

Number_Bonds 92

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 7.17

logP 6.5494

PSA 128.31

MR 185.446

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -408.75582

PM7_Total_Energy_ev -9422.26769

PM7_Electronic_Energy_ev -100043.56728

PM7_Dipole_Debye 3.29952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -0.967

PM7_COSMO_Area_square_ang 645.53

PM7_COSMO_Volue_cubic_ang 843.82

PM7_Electron_Affinity_ev 0.967

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 7.984

PM7_Global_Hardness_ev 3.992

PM7_Global_Softness_ev 0.250501002004008

PM7_Chemical_Potential_ev -4.959

PM7_Electronigativity_ev 4.959

PM7_Back_Donation_Energy_ev -0.998

PM7_Electrophilicity_ev 3.080120365731463

OPENEYE_Name diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenyl-propanedioate

SMILES c1ccc(cc1)C(C(=O)OCC)(C(=O)OCC)COC(=O)Cc2ccc(c(c2)C(=O)N(C)C)NC(=O)c3ccccc3c4ccc(cc4)C(F)(F)F

Canonical_SMILES CCOC(=O)C(c1ccccc1)(C(=O)OCC)COC(=O)Cc1ccc(c(c1)C(=O)N(C)C)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F

InChI 1/C39H37F3N2O8/c1-5-50-36(48)38(37(49)51-6-2,27-12-8-7-9-13-27)24-52-33(45)23-25-16-21-32(31(22-25)35(47)44(3)4)43-34(46)30-15-11-10-14-29(30)26-17-19-28(20-18-26)39(40,41)42/h7-22H,5-6,23-24H2,1-4H3,(H,43,46)/f/h43H

InChI_3D 1S/C39H37F3N2O8/c1-5-50-36(48)38(37(49)51-6-2,27-12-8-7-9-13-27)24-52-33(45)23-25-16-21-32(31(22-25)35(47)44(3)4)43-34(46)30-15-11-10-14-29(30)26-17-19-28(20-18-26)39(40,41)42/h7-22H,5-6,23-24H2,1-4H3,(H,43,46)

AuxInfo 1/1/N:30,31,32,33,35,36,1,4,5,2,3,10,11,6,9,14,7,8,12,13,15,16,34,37,23,17,21,22,18,19,20,24,27,25,26,28,29,38,39,50,51,52,40,41,44,42,43,45,46,48,49,47/E:(1,2)(3,4)(5,6)(8,9)(12,13)(17,18)(19,20)(36,37)(40,41,42)(48,49)(50,51)/F:m/E:m/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;s3;s4;d5;d7;s8;;d14;;s7d8;d6s17;d9s18;s16;d10s11;s12d13;s14d16;s15d20;s19;s20;;;;;;;;s23s27;s30;s31;;s21s28s29s37;s22;s24s25;s26s32s33;d25;d26;d27;d28;d29;s27s37;s28s35;s29s36;s39;s39;s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s40;/rC:;0,14.7812,0;.8675,14.2837,0;-.8675,.4975,0;.8675,.4975,0;-.8675,14.2837,0;-2.3857,11.4079,0;-3.2487,12.9131,0;.8675,13.2785,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2577,10.9079,0;-4.1207,12.413,0;-.0015,8.7579,0;-.0015,9.7631,0;1.7335,8.7579,0;-2.3856,12.408,0;-.8675,13.2785,0;0,12.7708,0;1.7335,9.7631,0;0,2.0104,0;-4.1296,11.4079,0;.866,8.2604,0;.866,10.2708,0;0,11.7708,0;3.2516,10.6336,0;.866,6.2604,0;1,3.7604,0;-1,3.7604,0;3.5,2.8944,0;-3.5,4.6264,0;4.1132,9.1311,0;4.9837,10.6285,0;.866,7.2604,0;2.5,2.8944,0;-2.5,4.6264,0;0,4.7604,0;0,3.7604,0;-4.9971,10.9105,0;.866,11.2708,0;4.1162,10.1311,0;-.866,11.2708,0;3.2546,11.6336,0;1.732,5.7604,0;1.5,4.6264,0;-1.5,2.8944,0;0,5.7604,0;1.5,2.8944,0;-1.5,4.6264,0;-4.4997,10.043,0;-5.4946,11.778,0;-5.8646,10.413,0;0,-.5,0;0,15.2812,0;1.3001,14.5343,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,14.5343,0;-1.953,11.1573,0;-3.2465,13.413,0;1.3012,13.0298,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2577,10.4079,0;-4.5523,12.6656,0;-.4341,8.5073,0;-.4352,10.0118,0;2.1662,8.5073,0;3.5,2.3944,0;3.5,3.3944,0;4,2.8944,0;-3.5,5.1264,0;-3.5,4.1264,0;-4,4.6264,0;3.6132,9.1326,0;4.6132,9.1296,0;4.1118,8.6311,0;5.2324,10.1948,0;4.735,11.0623,0;5.4174,10.8772,0;.366,7.2604,0;1.366,7.2604,0;2.5,3.3944,0;2.5,2.3944,0;-2.5,4.1264,0;-2.5,5.1264,0;.5,4.7604,0;-.5,4.7604,0;1.299,11.5208,0;

Duplicates DB12934

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12934.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12934.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12934.sdf

Formula	C₃₉H₃₇F₃N₂O₈
MW	718.73
InChIKey	FPUQGCOBYOXAED-ZGQWZVPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	52
Number_Rings	4
Number_Bonds	92
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	7.17
logP	6.5494
PSA	128.31
MR	185.446
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-408.75582
PM7_Total_Energy_ev	-9422.26769
PM7_Electronic_Energy_ev	-100043.56728
PM7_Dipole_Debye	3.29952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-0.967
PM7_COSMO_Area_square_ang	645.53
PM7_COSMO_Volue_cubic_ang	843.82
PM7_Electron_Affinity_ev	0.967
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	7.984
PM7_Global_Hardness_ev	3.992
PM7_Global_Softness_ev	0.250501002004008
PM7_Chemical_Potential_ev	-4.959
PM7_Electronigativity_ev	4.959
PM7_Back_Donation_Energy_ev	-0.998
PM7_Electrophilicity_ev	3.080120365731463
OPENEYE_Name	diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenyl-propanedioate
SMILES	c1ccc(cc1)C(C(=O)OCC)(C(=O)OCC)COC(=O)Cc2ccc(c(c2)C(=O)N(C)C)NC(=O)c3ccccc3c4ccc(cc4)C(F)(F)F
Canonical_SMILES	CCOC(=O)C(c1ccccc1)(C(=O)OCC)COC(=O)Cc1ccc(c(c1)C(=O)N(C)C)NC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F
InChI	1/C39H37F3N2O8/c1-5-50-36(48)38(37(49)51-6-2,27-12-8-7-9-13-27)24-52-33(45)23-25-16-21-32(31(22-25)35(47)44(3)4)43-34(46)30-15-11-10-14-29(30)26-17-19-28(20-18-26)39(40,41)42/h7-22H,5-6,23-24H2,1-4H3,(H,43,46)/f/h43H
InChI_3D	1S/C39H37F3N2O8/c1-5-50-36(48)38(37(49)51-6-2,27-12-8-7-9-13-27)24-52-33(45)23-25-16-21-32(31(22-25)35(47)44(3)4)43-34(46)30-15-11-10-14-29(30)26-17-19-28(20-18-26)39(40,41)42/h7-22H,5-6,23-24H2,1-4H3,(H,43,46)
AuxInfo	1/1/N:30,31,32,33,35,36,1,4,5,2,3,10,11,6,9,14,7,8,12,13,15,16,34,37,23,17,21,22,18,19,20,24,27,25,26,28,29,38,39,50,51,52,40,41,44,42,43,45,46,48,49,47/E:(1,2)(3,4)(5,6)(8,9)(12,13)(17,18)(19,20)(36,37)(40,41,42)(48,49)(50,51)/F:m/E:m/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;s3;s4;d5;d7;s8;;d14;;s7d8;d6s17;d9s18;s16;d10s11;s12d13;s14d16;s15d20;s19;s20;;;;;;;;s23s27;s30;s31;;s21s28s29s37;s22;s24s25;s26s32s33;d25;d26;d27;d28;d29;s27s37;s28s35;s29s36;s39;s39;s39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s40;/rC:;0,14.7812,0;.8675,14.2837,0;-.8675,.4975,0;.8675,.4975,0;-.8675,14.2837,0;-2.3857,11.4079,0;-3.2487,12.9131,0;.8675,13.2785,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2577,10.9079,0;-4.1207,12.413,0;-.0015,8.7579,0;-.0015,9.7631,0;1.7335,8.7579,0;-2.3856,12.408,0;-.8675,13.2785,0;0,12.7708,0;1.7335,9.7631,0;0,2.0104,0;-4.1296,11.4079,0;.866,8.2604,0;.866,10.2708,0;0,11.7708,0;3.2516,10.6336,0;.866,6.2604,0;1,3.7604,0;-1,3.7604,0;3.5,2.8944,0;-3.5,4.6264,0;4.1132,9.1311,0;4.9837,10.6285,0;.866,7.2604,0;2.5,2.8944,0;-2.5,4.6264,0;0,4.7604,0;0,3.7604,0;-4.9971,10.9105,0;.866,11.2708,0;4.1162,10.1311,0;-.866,11.2708,0;3.2546,11.6336,0;1.732,5.7604,0;1.5,4.6264,0;-1.5,2.8944,0;0,5.7604,0;1.5,2.8944,0;-1.5,4.6264,0;-4.4997,10.043,0;-5.4946,11.778,0;-5.8646,10.413,0;0,-.5,0;0,15.2812,0;1.3001,14.5343,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,14.5343,0;-1.953,11.1573,0;-3.2465,13.413,0;1.3012,13.0298,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2577,10.4079,0;-4.5523,12.6656,0;-.4341,8.5073,0;-.4352,10.0118,0;2.1662,8.5073,0;3.5,2.3944,0;3.5,3.3944,0;4,2.8944,0;-3.5,5.1264,0;-3.5,4.1264,0;-4,4.6264,0;3.6132,9.1326,0;4.6132,9.1296,0;4.1118,8.6311,0;5.2324,10.1948,0;4.735,11.0623,0;5.4174,10.8772,0;.366,7.2604,0;1.366,7.2604,0;2.5,3.3944,0;2.5,2.3944,0;-2.5,4.1264,0;-2.5,5.1264,0;.5,4.7604,0;-.5,4.7604,0;1.299,11.5208,0;
Duplicates	DB12934
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12934.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12934.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12934.sdf