CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07053 (6404)

Formula C₂₄H₂₃F₃N₂O₅

MW 476.46

InChIKey TWVYNPULGKGJOS-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 5.6863

PSA 86.72

MR 119.047

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.1391

PM7_Total_Energy_ev -6502.07443

PM7_Electronic_Energy_ev -52381.48561

PM7_Dipole_Debye 3.71519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.502

PM7_LUMO_Energy_ev -1.274

PM7_COSMO_Area_square_ang 442.26

PM7_COSMO_Volue_cubic_ang 535.25

PM7_Electron_Affinity_ev 1.274

PM7_Ionization_Energy_ev 8.502

PM7_Energy_Gap_ev 7.228

PM7_Global_Hardness_ev 3.614

PM7_Global_Softness_ev 0.27670171555063644

PM7_Chemical_Potential_ev -4.888

PM7_Electronigativity_ev 4.888

PM7_Back_Donation_Energy_ev -0.9035

PM7_Electrophilicity_ev 3.3055539568345322

OPENEYE_Name 2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid

SMILES c1cc(c(c2c1c(no2)C(F)(F)F)CCC)OCCCOc3ccc4c(c3)ccn4CC(=O)O

Canonical_SMILES CCCc1c(OCCCOc2ccc3c(c2)ccn3CC(=O)O)ccc2c1onc2C(F)(F)F

InChI 1/C24H23F3N2O5/c1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-5-7-19-15(13-16)9-10-29(19)14-21(30)31/h5-10,13H,2-4,11-12,14H2,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C24H23F3N2O5/c1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-5-7-19-15(13-16)9-10-29(19)14-21(30)31/h5-10,13H,2-4,11-12,14H2,1H3,(H,30,31)

AuxInfo 1/1/N:17,20,21,18,4,1,2,3,5,7,22,23,6,19,9,13,10,8,11,14,16,12,15,24,32,33,34,25,26,27,29,30,31,28/E:(25,26,27)(30,31)/F:17,20,21,18,4,1,2,3,5,7,22,23,6,19,9,13,10,8,11,14,16,12,15,24,32,33,34,25,26,29,27,30,31,28/E:(25,26,27)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s1;s5s6;;s2d9;d8s10;s4d6;s3d10;s8;;;s10;s16;s17s18;;s21;s21;s15;d15;s7s11s19;d16;s12s25;s16;s13s22;s14s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s29;/rC:.868,-.4979,0;-6.9382,-.0171,0;;-6.0635,-.5135,0;-6.2731,2.4782,0;-5.1976,.9913,0;-7.2749,2.5821,0;1.736,-.0013,0;-6.0624,1.4934,0;.868,1.5137,0;-6.9337,.9887,0;1.736,1.0058,0;-5.1932,-.0093,0;0,1.0058,0;2.6938,-.3126,0;-9.6387,1.2428,0;.868,4.5137,0;.868,2.5137,0;-8.6609,1.4521,0;.868,3.5137,0;-2.5966,.4982,0;-3.4612,-.0043,0;-1.732,1.0008,0;3.0028,-1.2637,0;3.2858,.5022,0;-7.683,1.6615,0;-10.3089,1.9849,0;2.6938,1.3168,0;-9.9463,.2913,0;-4.3257,-.5068,0;-.8675,1.5033,0;3.9538,-.9547,0;2.0517,-1.5726,0;3.3117,-2.2147,0;.8677,-.9979,0;-7.3708,-.2677,0;-.4327,-.2506,0;-6.0613,-1.0135,0;-5.9391,2.8503,0;-4.7648,1.2417,0;-7.5256,3.0147,0;1.368,4.5137,0;.368,4.5137,0;.868,5.0137,0;.368,2.5137,0;1.368,2.5137,0;-8.7656,1.941,0;-8.5562,.9632,0;1.368,3.5137,0;.368,3.5137,0;-2.8479,.9305,0;-2.3454,.066,0;-3.2099,-.4366,0;-3.7124,.428,0;-1.9833,1.433,0;-1.4808,.5685,0;-10.4352,.1866,0;

Duplicates DB07053

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07053.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07053.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07053.sdf

Formula	C₂₄H₂₃F₃N₂O₅
MW	476.46
InChIKey	TWVYNPULGKGJOS-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	5.6863
PSA	86.72
MR	119.047
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.1391
PM7_Total_Energy_ev	-6502.07443
PM7_Electronic_Energy_ev	-52381.48561
PM7_Dipole_Debye	3.71519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.502
PM7_LUMO_Energy_ev	-1.274
PM7_COSMO_Area_square_ang	442.26
PM7_COSMO_Volue_cubic_ang	535.25
PM7_Electron_Affinity_ev	1.274
PM7_Ionization_Energy_ev	8.502
PM7_Energy_Gap_ev	7.228
PM7_Global_Hardness_ev	3.614
PM7_Global_Softness_ev	0.27670171555063644
PM7_Chemical_Potential_ev	-4.888
PM7_Electronigativity_ev	4.888
PM7_Back_Donation_Energy_ev	-0.9035
PM7_Electrophilicity_ev	3.3055539568345322
OPENEYE_Name	2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]acetic acid
SMILES	c1cc(c(c2c1c(no2)C(F)(F)F)CCC)OCCCOc3ccc4c(c3)ccn4CC(=O)O
Canonical_SMILES	CCCc1c(OCCCOc2ccc3c(c2)ccn3CC(=O)O)ccc2c1onc2C(F)(F)F
InChI	1/C24H23F3N2O5/c1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-5-7-19-15(13-16)9-10-29(19)14-21(30)31/h5-10,13H,2-4,11-12,14H2,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C24H23F3N2O5/c1-2-4-17-20(8-6-18-22(17)34-28-23(18)24(25,26)27)33-12-3-11-32-16-5-7-19-15(13-16)9-10-29(19)14-21(30)31/h5-10,13H,2-4,11-12,14H2,1H3,(H,30,31)
AuxInfo	1/1/N:17,20,21,18,4,1,2,3,5,7,22,23,6,19,9,13,10,8,11,14,16,12,15,24,32,33,34,25,26,27,29,30,31,28/E:(25,26,27)(30,31)/F:17,20,21,18,4,1,2,3,5,7,22,23,6,19,9,13,10,8,11,14,16,12,15,24,32,33,34,25,26,29,27,30,31,28/E:(25,26,27)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s1;s5s6;;s2d9;d8s10;s4d6;s3d10;s8;;;s10;s16;s17s18;;s21;s21;s15;d15;s7s11s19;d16;s12s25;s16;s13s22;s14s23;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s29;/rC:.868,-.4979,0;-6.9382,-.0171,0;;-6.0635,-.5135,0;-6.2731,2.4782,0;-5.1976,.9913,0;-7.2749,2.5821,0;1.736,-.0013,0;-6.0624,1.4934,0;.868,1.5137,0;-6.9337,.9887,0;1.736,1.0058,0;-5.1932,-.0093,0;0,1.0058,0;2.6938,-.3126,0;-9.6387,1.2428,0;.868,4.5137,0;.868,2.5137,0;-8.6609,1.4521,0;.868,3.5137,0;-2.5966,.4982,0;-3.4612,-.0043,0;-1.732,1.0008,0;3.0028,-1.2637,0;3.2858,.5022,0;-7.683,1.6615,0;-10.3089,1.9849,0;2.6938,1.3168,0;-9.9463,.2913,0;-4.3257,-.5068,0;-.8675,1.5033,0;3.9538,-.9547,0;2.0517,-1.5726,0;3.3117,-2.2147,0;.8677,-.9979,0;-7.3708,-.2677,0;-.4327,-.2506,0;-6.0613,-1.0135,0;-5.9391,2.8503,0;-4.7648,1.2417,0;-7.5256,3.0147,0;1.368,4.5137,0;.368,4.5137,0;.868,5.0137,0;.368,2.5137,0;1.368,2.5137,0;-8.7656,1.941,0;-8.5562,.9632,0;1.368,3.5137,0;.368,3.5137,0;-2.8479,.9305,0;-2.3454,.066,0;-3.2099,-.4366,0;-3.7124,.428,0;-1.9833,1.433,0;-1.4808,.5685,0;-10.4352,.1866,0;
Duplicates	DB07053
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07053.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07053.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07053.sdf