CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07978 (7492)

Formula C₂₀H₁₀F₇NO₄

MW 461.3

InChIKey ULMUPVXFUDHRGH-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 5.1612

PSA 75.63

MR 95.4505

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -407.59462

PM7_Total_Energy_ev -7217.62659

PM7_Electronic_Energy_ev -49284.87209

PM7_Dipole_Debye 6.38923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.406

PM7_LUMO_Energy_ev -1.752

PM7_COSMO_Area_square_ang 391.97

PM7_COSMO_Volue_cubic_ang 443.59

PM7_Electron_Affinity_ev 1.752

PM7_Ionization_Energy_ev 9.406

PM7_Energy_Gap_ev 7.654

PM7_Global_Hardness_ev 3.827

PM7_Global_Softness_ev 0.26130128037627387

PM7_Chemical_Potential_ev -5.579

PM7_Electronigativity_ev 5.579

PM7_Back_Donation_Energy_ev -0.95675

PM7_Electrophilicity_ev 4.066532662660047

OPENEYE_Name 2-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopenta-1,3-diene-1-carboxylic acid

SMILES c1cc(cc(c1)OC(F)(F)F)c2c(c(c(c(c2F)F)NC(=O)C3=C(CC=C3)C(=O)O)F)F

Canonical_SMILES O=C(C1=C(CC=C1)C(=O)O)Nc1c(F)c(F)c(c(c1F)F)c1cccc(c1)OC(F)(F)F

InChI 1/C20H10F7NO4/c21-13-12(8-3-1-4-9(7-8)32-20(25,26)27)14(22)16(24)17(15(13)23)28-18(29)10-5-2-6-11(10)19(30)31/h1-5,7H,6H2,(H,28,29)(H,30,31)/f/h28,30H

InChI_3D 1S/C20H10F7NO4/c21-13-12(8-3-1-4-9(7-8)32-20(25,26)27)14(22)16(24)17(15(13)23)28-18(29)10-5-2-6-11(10)19(30)31/h1-5,7H,6H2,(H,28,29)(H,30,31)

AuxInfo 1/1/N:1,14,2,3,13,19,4,5,8,15,16,6,9,10,11,12,7,17,18,20,26,27,28,29,30,31,32,21,22,23,24,25/E:(13,14)(15,16)(21,22)(23,24)(25,26,27)(30,31)/F:1,14,2,3,13,19,4,5,8,15,16,6,9,10,11,12,7,17,18,20,26,27,28,29,30,31,32,21,22,24,23,25/E:(13,14)(15,16)(21,22)(23,24)(25,26,27)/rA:42nCCCCCCCCCCCCCCCCCCCCNOOOOFFFFFFFHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;d3s4;d6;s6;d7s9;s7d10;;d13;s13;d15;s15;s16;s14s16;;s7s17;d17;d18;s18;s8s20;s9;s10;s11;s12;s20;s20;s20;s1;s2;s3;s4;s13;s14;s19;s19;s21;s24;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;3.4679,-1.0087,0;0,2.0104,0;1.7328,-1.0038,0;2.6048,.4963,0;2.5959,-1.5088,0;3.4768,-.0036,0;6.1587,-2.5194,0;7.1369,-2.7337,0;6.063,-1.5239,0;6.9779,-1.1197,0;5.1999,-1.0189,0;7.1905,-.1425,0;7.6451,-1.8706,0;-.866,4.2604,0;4.331,-1.5138,0;5.2058,-.0189,0;8.143,.162,0;6.4505,.5301,0;0,3.7604,0;.8653,-1.5013,0;2.6047,1.4963,0;2.5916,-2.5088,0;4.3442,.4938,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.7846,-2.8511,0;7.3369,-3.192,0;7.9824,-1.5014,0;8.0473,-2.1676,0;4.3281,-2.0138,0;6.5567,1.0187,0;

Duplicates DB07978

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07978.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07978.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07978.sdf

Formula	C₂₀H₁₀F₇NO₄
MW	461.3
InChIKey	ULMUPVXFUDHRGH-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	5.1612
PSA	75.63
MR	95.4505
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-407.59462
PM7_Total_Energy_ev	-7217.62659
PM7_Electronic_Energy_ev	-49284.87209
PM7_Dipole_Debye	6.38923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.406
PM7_LUMO_Energy_ev	-1.752
PM7_COSMO_Area_square_ang	391.97
PM7_COSMO_Volue_cubic_ang	443.59
PM7_Electron_Affinity_ev	1.752
PM7_Ionization_Energy_ev	9.406
PM7_Energy_Gap_ev	7.654
PM7_Global_Hardness_ev	3.827
PM7_Global_Softness_ev	0.26130128037627387
PM7_Chemical_Potential_ev	-5.579
PM7_Electronigativity_ev	5.579
PM7_Back_Donation_Energy_ev	-0.95675
PM7_Electrophilicity_ev	4.066532662660047
OPENEYE_Name	2-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopenta-1,3-diene-1-carboxylic acid
SMILES	c1cc(cc(c1)OC(F)(F)F)c2c(c(c(c(c2F)F)NC(=O)C3=C(CC=C3)C(=O)O)F)F
Canonical_SMILES	O=C(C1=C(CC=C1)C(=O)O)Nc1c(F)c(F)c(c(c1F)F)c1cccc(c1)OC(F)(F)F
InChI	1/C20H10F7NO4/c21-13-12(8-3-1-4-9(7-8)32-20(25,26)27)14(22)16(24)17(15(13)23)28-18(29)10-5-2-6-11(10)19(30)31/h1-5,7H,6H2,(H,28,29)(H,30,31)/f/h28,30H
InChI_3D	1S/C20H10F7NO4/c21-13-12(8-3-1-4-9(7-8)32-20(25,26)27)14(22)16(24)17(15(13)23)28-18(29)10-5-2-6-11(10)19(30)31/h1-5,7H,6H2,(H,28,29)(H,30,31)
AuxInfo	1/1/N:1,14,2,3,13,19,4,5,8,15,16,6,9,10,11,12,7,17,18,20,26,27,28,29,30,31,32,21,22,23,24,25/E:(13,14)(15,16)(21,22)(23,24)(25,26,27)(30,31)/F:1,14,2,3,13,19,4,5,8,15,16,6,9,10,11,12,7,17,18,20,26,27,28,29,30,31,32,21,22,24,23,25/E:(13,14)(15,16)(21,22)(23,24)(25,26,27)/rA:42nCCCCCCCCCCCCCCCCCCCCNOOOOFFFFFFFHHHHHHHHHH/rB:d1;s1;;s2d4;s5;;d3s4;d6;s6;d7s9;s7d10;;d13;s13;d15;s15;s16;s14s16;;s7s17;d17;d18;s18;s8s20;s9;s10;s11;s12;s20;s20;s20;s1;s2;s3;s4;s13;s14;s19;s19;s21;s24;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;3.4679,-1.0087,0;0,2.0104,0;1.7328,-1.0038,0;2.6048,.4963,0;2.5959,-1.5088,0;3.4768,-.0036,0;6.1587,-2.5194,0;7.1369,-2.7337,0;6.063,-1.5239,0;6.9779,-1.1197,0;5.1999,-1.0189,0;7.1905,-.1425,0;7.6451,-1.8706,0;-.866,4.2604,0;4.331,-1.5138,0;5.2058,-.0189,0;8.143,.162,0;6.4505,.5301,0;0,3.7604,0;.8653,-1.5013,0;2.6047,1.4963,0;2.5916,-2.5088,0;4.3442,.4938,0;-1.366,3.3944,0;-.366,5.1264,0;-1.7321,4.7604,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.7846,-2.8511,0;7.3369,-3.192,0;7.9824,-1.5014,0;8.0473,-2.1676,0;4.3281,-2.0138,0;6.5567,1.0187,0;
Duplicates	DB07978
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07978.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07978.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07978.sdf