CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15065 (12215)

Formula C₂₆H₂₈F₃N₃O₄

MW 503.52

InChIKey IBDYYOQKQCCSDP-UHBIVWOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.07

logP 6.0235

PSA 93.45

MR 128.28

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.41317

PM7_Total_Energy_ev -6708.92352

PM7_Electronic_Energy_ev -55440.20472

PM7_Dipole_Debye 5.04104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.131

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 512.33

PM7_COSMO_Volue_cubic_ang 585.69

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 9.131

PM7_Energy_Gap_ev 8.425

PM7_Global_Hardness_ev 4.2125

PM7_Global_Softness_ev 0.23738872403560832

PM7_Chemical_Potential_ev -4.9185

PM7_Electronigativity_ev 4.9185

PM7_Back_Donation_Energy_ev -1.053125

PM7_Electrophilicity_ev 2.8714115430267064

OPENEYE_Name 3-[[4-[(1~{S})-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoic acid

SMILES c1cc(ccc1C(=O)NCCC(=O)O)C(CCC)Oc2cc(c(c(c2)C)n3cc(cn3)C(F)(F)F)C

Canonical_SMILES CCC[C@@H](c1ccc(cc1)C(=O)NCCC(=O)O)Oc1cc(C)c(c(c1)C)n1ncc(c1)C(F)(F)F

InChI 1/C26H28F3N3O4/c1-4-5-22(18-6-8-19(9-7-18)25(35)30-11-10-23(33)34)36-21-12-16(2)24(17(3)13-21)32-15-20(14-31-32)26(27,28)29/h6-9,12-15,22H,4-5,10-11H2,1-3H3,(H,30,35)(H,33,34)/f/h30,33H

InChI_3D 1S/C26H28F3N3O4/c1-4-5-22(18-6-8-19(9-7-18)25(35)30-11-10-23(33)34)36-21-12-16(2)24(17(3)13-21)32-15-20(14-31-32)26(27,28)29/h6-9,12-15,22H,4-5,10-11H2,1-3H3,(H,30,35)(H,33,34)/t22-/m0/s1

AuxInfo 1/1/N:20,18,19,22,23,3,4,1,2,21,24,5,6,7,8,11,12,10,9,13,15,25,17,14,16,26,34,35,36,29,27,28,31,32,30,33/E:(2,3)(6,7)(8,9)(12,13)(16,17)(27,28,29)(33,34)/F:20,18,19,22,23,3,4,1,2,21,24,5,6,7,8,11,12,10,9,13,15,25,17,14,16,26,34,35,36,29,27,28,32,31,30,33/E:(2,3)(6,7)(8,9)(12,13)(16,17)(27,28,29)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;s3d4;d5;s6;s7d8;s11d12;s5d6;s9;;s11;s12;;s17;s20;s22;s21;s10s23;s13;d7;s8s14s27;s16s24;d16;d17;s17;s15s25;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;s32;/rC:8.8745,-.0273,0;7.7117,-1.315,0;8.1284,.6464,0;6.9657,-.6413,0;3.9615,.8964,0;3.4277,2.5473,0;-.3065,.9518,0;1.0015,0,0;8.6623,-1.0046,0;7.1702,.3428,0;3.0051,.5871,0;2.4712,2.238,0;;2.2648,1.2595,0;4.1777,1.8781,0;9.4046,-1.6747,0;11.4219,-4.6631,0;2.7944,-.3904,0;1.7281,2.9071,0;7.8819,3.7422,0;10.6797,-3.9929,0;7.2117,3,0;6.5415,2.2578,0;9.9375,-3.3227,0;5.8714,1.5156,0;-.5888,-.8082,0;.5008,1.5426,0;1.3133,.9518,0;9.1953,-2.6526,0;10.356,-1.367,0;12.3734,-4.3554,0;11.2126,-5.6409,0;5.1292,2.1857,0;.2194,-1.3971,0;-1.3971,-.2194,0;-1.1777,-1.6165,0;9.3504,.1259,0;7.6078,-1.8041,0;8.2345,1.135,0;6.4904,-.7966,0;4.3316,.5602,0;3.5309,3.0365,0;-.7821,1.1061,0;1.2949,-.4049,0;2.3056,-.2851,0;3.2831,-.4958,0;2.689,-.8792,0;2.0626,3.2787,0;1.3935,2.5355,0;1.3565,3.2416,0;7.5108,4.0773,0;8.253,3.4071,0;8.217,4.1133,0;11.0148,-3.6218,0;10.3446,-4.364,0;7.5828,2.6649,0;6.8406,3.3351,0;6.1704,2.5929,0;6.9126,1.9227,0;10.2726,-2.9516,0;9.6024,-3.6939,0;5.5363,1.1445,0;8.7195,-2.8064,0;11.5837,-5.976,0;

Duplicates DB15065

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15065.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15065.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15065.sdf

Formula	C₂₆H₂₈F₃N₃O₄
MW	503.52
InChIKey	IBDYYOQKQCCSDP-UHBIVWOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.07
logP	6.0235
PSA	93.45
MR	128.28
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.41317
PM7_Total_Energy_ev	-6708.92352
PM7_Electronic_Energy_ev	-55440.20472
PM7_Dipole_Debye	5.04104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.131
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	512.33
PM7_COSMO_Volue_cubic_ang	585.69
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	9.131
PM7_Energy_Gap_ev	8.425
PM7_Global_Hardness_ev	4.2125
PM7_Global_Softness_ev	0.23738872403560832
PM7_Chemical_Potential_ev	-4.9185
PM7_Electronigativity_ev	4.9185
PM7_Back_Donation_Energy_ev	-1.053125
PM7_Electrophilicity_ev	2.8714115430267064
OPENEYE_Name	3-[[4-[(1~{S})-1-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoic acid
SMILES	c1cc(ccc1C(=O)NCCC(=O)O)C(CCC)Oc2cc(c(c(c2)C)n3cc(cn3)C(F)(F)F)C
Canonical_SMILES	CCC[C@@H](c1ccc(cc1)C(=O)NCCC(=O)O)Oc1cc(C)c(c(c1)C)n1ncc(c1)C(F)(F)F
InChI	1/C26H28F3N3O4/c1-4-5-22(18-6-8-19(9-7-18)25(35)30-11-10-23(33)34)36-21-12-16(2)24(17(3)13-21)32-15-20(14-31-32)26(27,28)29/h6-9,12-15,22H,4-5,10-11H2,1-3H3,(H,30,35)(H,33,34)/f/h30,33H
InChI_3D	1S/C26H28F3N3O4/c1-4-5-22(18-6-8-19(9-7-18)25(35)30-11-10-23(33)34)36-21-12-16(2)24(17(3)13-21)32-15-20(14-31-32)26(27,28)29/h6-9,12-15,22H,4-5,10-11H2,1-3H3,(H,30,35)(H,33,34)/t22-/m0/s1
AuxInfo	1/1/N:20,18,19,22,23,3,4,1,2,21,24,5,6,7,8,11,12,10,9,13,15,25,17,14,16,26,34,35,36,29,27,28,31,32,30,33/E:(2,3)(6,7)(8,9)(12,13)(16,17)(27,28,29)(33,34)/F:20,18,19,22,23,3,4,1,2,21,24,5,6,7,8,11,12,10,9,13,15,25,17,14,16,26,34,35,36,29,27,28,32,31,30,33/E:(2,3)(6,7)(8,9)(12,13)(16,17)(27,28,29)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;s3d4;d5;s6;s7d8;s11d12;s5d6;s9;;s11;s12;;s17;s20;s22;s21;s10s23;s13;d7;s8s14s27;s16s24;d16;d17;s17;s15s25;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s29;s32;/rC:8.8745,-.0273,0;7.7117,-1.315,0;8.1284,.6464,0;6.9657,-.6413,0;3.9615,.8964,0;3.4277,2.5473,0;-.3065,.9518,0;1.0015,0,0;8.6623,-1.0046,0;7.1702,.3428,0;3.0051,.5871,0;2.4712,2.238,0;;2.2648,1.2595,0;4.1777,1.8781,0;9.4046,-1.6747,0;11.4219,-4.6631,0;2.7944,-.3904,0;1.7281,2.9071,0;7.8819,3.7422,0;10.6797,-3.9929,0;7.2117,3,0;6.5415,2.2578,0;9.9375,-3.3227,0;5.8714,1.5156,0;-.5888,-.8082,0;.5008,1.5426,0;1.3133,.9518,0;9.1953,-2.6526,0;10.356,-1.367,0;12.3734,-4.3554,0;11.2126,-5.6409,0;5.1292,2.1857,0;.2194,-1.3971,0;-1.3971,-.2194,0;-1.1777,-1.6165,0;9.3504,.1259,0;7.6078,-1.8041,0;8.2345,1.135,0;6.4904,-.7966,0;4.3316,.5602,0;3.5309,3.0365,0;-.7821,1.1061,0;1.2949,-.4049,0;2.3056,-.2851,0;3.2831,-.4958,0;2.689,-.8792,0;2.0626,3.2787,0;1.3935,2.5355,0;1.3565,3.2416,0;7.5108,4.0773,0;8.253,3.4071,0;8.217,4.1133,0;11.0148,-3.6218,0;10.3446,-4.364,0;7.5828,2.6649,0;6.8406,3.3351,0;6.1704,2.5929,0;6.9126,1.9227,0;10.2726,-2.9516,0;9.6024,-3.6939,0;5.5363,1.1445,0;8.7195,-2.8064,0;11.5837,-5.976,0;
Duplicates	DB15065
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15065.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15065.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15065.sdf