CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04750 (5081)

Formula C₂₁H₁₀F₂O₇

MW 412.31

InChIKey BRJCLSQFZSHLRL-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 3.945

PSA 125.04

MR 100.4

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.31166

PM7_Total_Energy_ev -5711.50184

PM7_Electronic_Energy_ev -41513.29264

PM7_Dipole_Debye 4.88003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.24

PM7_LUMO_Energy_ev -2.054

PM7_COSMO_Area_square_ang 362.28

PM7_COSMO_Volue_cubic_ang 422.35

PM7_Electron_Affinity_ev 2.054

PM7_Ionization_Energy_ev 9.24

PM7_Energy_Gap_ev 7.186

PM7_Global_Hardness_ev 3.593

PM7_Global_Softness_ev 0.27831895352073477

PM7_Chemical_Potential_ev -5.647

PM7_Electronigativity_ev 5.647

PM7_Back_Donation_Energy_ev -0.89825

PM7_Electrophilicity_ev 4.437602143055942

OPENEYE_Name 4-(2,7-difluoro-3-hydroxy-6-oxo-xanthen-9-yl)benzene-1,3-dicarboxylic acid

SMILES c1cc(cc(c1c2c3cc(c(cc3oc-4cc(=O)c(cc24)F)O)F)C(=O)O)C(=O)O

Canonical_SMILES OC(=O)c1ccc(c(c1)C(=O)O)c1c2cc(F)c(=O)cc2oc2c1cc(F)c(c2)O

InChI 1/C21H10F2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)9-2-1-8(20(26)27)3-10(9)21(28)29/h1-7,24H,(H,26,27)(H,28,29)/f/h26,28H

InChI_3D 1S/C21H10F2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)9-2-1-8(20(26)27)3-10(9)21(28)29/h1-7,24H,(H,26,27)(H,28,29)

AuxInfo 1/1/N:2,1,4,3,13,5,14,8,6,9,7,16,12,18,11,19,10,17,15,20,21,29,30,26,22,23,27,24,28,25/E:(26,27)(28,29)/F:2,1,4,3,13,5,14,8,6,9,7,16,12,18,11,19,10,17,15,20,21,29,30,26,22,27,23,28,24,25/rA:40nCCCCCCCCCCCCCCCCCCCCCOOOOOOOFFHHHHHHHHHH/rB:d1;;;;s1;d3;s2d4;s4d6;d5s7;s5;s3d11;;;s6s7;s13d15;d14s16;d13;s14s18;s8;s9;d19;d20;d21;s10s17;s11;s20;s21;s12;s18;s1;s2;s3;s4;s5;s13;s14;s26;s27;s28;/rC:3.4672,2.7591,0;3.4646,3.7591,0;.8679,.5079,0;1.7294,3.7595,0;.8679,-1.5033,0;2.5965,2.2567,0;1.7358,0,0;2.6001,4.2618,0;1.7232,2.7544,0;1.7371,-1.0057,0;0,-1.0057,0;;4.3415,.5094,0;4.3422,-1.5068,0;2.6012,.5067,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2154,.0028,0;5.2158,-1.0053,0;2.6018,5.2618,0;.8571,2.2546,0;6.0813,-1.5062,0;3.4687,5.7603,0;.8568,1.2546,0;2.6038,-1.5046,0;-.8653,-1.507,0;1.7367,5.7633,0;-.0088,2.7548,0;-.8675,.4975,0;6.0818,.5022,0;3.9005,2.5096,0;3.8977,4.009,0;.8679,1.0079,0;1.2972,4.0109,0;.8677,-2.0033,0;4.3406,1.0094,0;4.3417,-2.0068,0;-.8645,-2.007,0;1.7375,6.2633,0;-.4419,2.505,0;

Duplicates DB04750

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04750.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04750.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04750.sdf

Formula	C₂₁H₁₀F₂O₇
MW	412.31
InChIKey	BRJCLSQFZSHLRL-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	3.945
PSA	125.04
MR	100.4
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.31166
PM7_Total_Energy_ev	-5711.50184
PM7_Electronic_Energy_ev	-41513.29264
PM7_Dipole_Debye	4.88003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.24
PM7_LUMO_Energy_ev	-2.054
PM7_COSMO_Area_square_ang	362.28
PM7_COSMO_Volue_cubic_ang	422.35
PM7_Electron_Affinity_ev	2.054
PM7_Ionization_Energy_ev	9.24
PM7_Energy_Gap_ev	7.186
PM7_Global_Hardness_ev	3.593
PM7_Global_Softness_ev	0.27831895352073477
PM7_Chemical_Potential_ev	-5.647
PM7_Electronigativity_ev	5.647
PM7_Back_Donation_Energy_ev	-0.89825
PM7_Electrophilicity_ev	4.437602143055942
OPENEYE_Name	4-(2,7-difluoro-3-hydroxy-6-oxo-xanthen-9-yl)benzene-1,3-dicarboxylic acid
SMILES	c1cc(cc(c1c2c3cc(c(cc3oc-4cc(=O)c(cc24)F)O)F)C(=O)O)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(c(c1)C(=O)O)c1c2cc(F)c(=O)cc2oc2c1cc(F)c(c2)O
InChI	1/C21H10F2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)9-2-1-8(20(26)27)3-10(9)21(28)29/h1-7,24H,(H,26,27)(H,28,29)/f/h26,28H
InChI_3D	1S/C21H10F2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)9-2-1-8(20(26)27)3-10(9)21(28)29/h1-7,24H,(H,26,27)(H,28,29)
AuxInfo	1/1/N:2,1,4,3,13,5,14,8,6,9,7,16,12,18,11,19,10,17,15,20,21,29,30,26,22,23,27,24,28,25/E:(26,27)(28,29)/F:2,1,4,3,13,5,14,8,6,9,7,16,12,18,11,19,10,17,15,20,21,29,30,26,22,27,23,28,24,25/rA:40nCCCCCCCCCCCCCCCCCCCCCOOOOOOOFFHHHHHHHHHH/rB:d1;;;;s1;d3;s2d4;s4d6;d5s7;s5;s3d11;;;s6s7;s13d15;d14s16;d13;s14s18;s8;s9;d19;d20;d21;s10s17;s11;s20;s21;s12;s18;s1;s2;s3;s4;s5;s13;s14;s26;s27;s28;/rC:3.4672,2.7591,0;3.4646,3.7591,0;.8679,.5079,0;1.7294,3.7595,0;.8679,-1.5033,0;2.5965,2.2567,0;1.7358,0,0;2.6001,4.2618,0;1.7232,2.7544,0;1.7371,-1.0057,0;0,-1.0057,0;;4.3415,.5094,0;4.3422,-1.5068,0;2.6012,.5067,0;3.4735,.0022,0;3.4738,-1.0059,0;5.2154,.0028,0;5.2158,-1.0053,0;2.6018,5.2618,0;.8571,2.2546,0;6.0813,-1.5062,0;3.4687,5.7603,0;.8568,1.2546,0;2.6038,-1.5046,0;-.8653,-1.507,0;1.7367,5.7633,0;-.0088,2.7548,0;-.8675,.4975,0;6.0818,.5022,0;3.9005,2.5096,0;3.8977,4.009,0;.8679,1.0079,0;1.2972,4.0109,0;.8677,-2.0033,0;4.3406,1.0094,0;4.3417,-2.0068,0;-.8645,-2.007,0;1.7375,6.2633,0;-.4419,2.505,0;
Duplicates	DB04750
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04750.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04750.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04750.sdf