CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07714 (7188)

Formula C₁₇H₁₈O₄

MW 286.33

InChIKey ICGRXHWXPCXIKM-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 3.4172

PSA 71.44

MR 79.6638

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.32171

PM7_Total_Energy_ev -3512.65301

PM7_Electronic_Energy_ev -23451.58007

PM7_Dipole_Debye 1.733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.298

PM7_LUMO_Energy_ev -1.711

PM7_COSMO_Area_square_ang 320.3

PM7_COSMO_Volue_cubic_ang 348.74

PM7_Electron_Affinity_ev 1.711

PM7_Ionization_Energy_ev 10.298

PM7_Energy_Gap_ev 8.587

PM7_Global_Hardness_ev 4.2935

PM7_Global_Softness_ev 0.232910213112845

PM7_Chemical_Potential_ev -6.0045

PM7_Electronigativity_ev 6.0045

PM7_Back_Donation_Energy_ev -1.073375

PM7_Electrophilicity_ev 4.198674770001165

OPENEYE_Name 6-(3-methyl-1,4-dioxo-2-naphthyl)hexanoic acid

SMILES c1ccc2c(c1)C(=O)C(=C(C2=O)CCCCCC(=O)O)C

Canonical_SMILES OC(=O)CCCCCC1=C(C)C(=O)c2c(C1=O)cccc2

InChI 1/C17H18O4/c1-11-12(7-3-2-4-10-15(18)19)17(21)14-9-6-5-8-13(14)16(11)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H18O4/c1-11-12(7-3-2-4-10-15(18)19)17(21)14-9-6-5-8-13(14)16(11)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19)

AuxInfo 1/1/N:12,17,15,16,1,2,13,3,4,14,9,10,5,6,11,7,8,20,21,18,19/E:(18,19)/F:12,17,15,16,1,2,13,3,4,14,9,10,5,6,11,7,8,21,20,18,19/rA:39nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;s9;s10;s11;s13;s14;s15s16;d7;d8;d11;s11;s1;s2;s3;s4;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;8.6688,4.0093,0;4.3408,-.4979,0;4.3394,1.5081,0;7.803,3.5091,0;5.2053,2.0084,0;6.9371,3.0088,0;6.0712,2.5086,0;2.6037,-1.4989,0;2.5985,2.5124,0;9.535,3.5095,0;8.6686,5.0093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;4.0893,1.9411,0;4.5895,1.0752,0;8.0531,3.0761,0;7.5528,3.942,0;4.9552,2.4413,0;5.4554,1.5754,0;7.1872,2.5759,0;6.6869,3.4418,0;5.8211,2.9415,0;6.3213,2.0757,0;9.1015,5.2594,0;

Duplicates DB07714

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07714.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07714.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07714.sdf

Formula	C₁₇H₁₈O₄
MW	286.33
InChIKey	ICGRXHWXPCXIKM-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	3.4172
PSA	71.44
MR	79.6638
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.32171
PM7_Total_Energy_ev	-3512.65301
PM7_Electronic_Energy_ev	-23451.58007
PM7_Dipole_Debye	1.733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.298
PM7_LUMO_Energy_ev	-1.711
PM7_COSMO_Area_square_ang	320.3
PM7_COSMO_Volue_cubic_ang	348.74
PM7_Electron_Affinity_ev	1.711
PM7_Ionization_Energy_ev	10.298
PM7_Energy_Gap_ev	8.587
PM7_Global_Hardness_ev	4.2935
PM7_Global_Softness_ev	0.232910213112845
PM7_Chemical_Potential_ev	-6.0045
PM7_Electronigativity_ev	6.0045
PM7_Back_Donation_Energy_ev	-1.073375
PM7_Electrophilicity_ev	4.198674770001165
OPENEYE_Name	6-(3-methyl-1,4-dioxo-2-naphthyl)hexanoic acid
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)CCCCCC(=O)O)C
Canonical_SMILES	OC(=O)CCCCCC1=C(C)C(=O)c2c(C1=O)cccc2
InChI	1/C17H18O4/c1-11-12(7-3-2-4-10-15(18)19)17(21)14-9-6-5-8-13(14)16(11)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H18O4/c1-11-12(7-3-2-4-10-15(18)19)17(21)14-9-6-5-8-13(14)16(11)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19)
AuxInfo	1/1/N:12,17,15,16,1,2,13,3,4,14,9,10,5,6,11,7,8,20,21,18,19/E:(18,19)/F:12,17,15,16,1,2,13,3,4,14,9,10,5,6,11,7,8,21,20,18,19/rA:39nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;;s9;s10;s11;s13;s14;s15s16;d7;d8;d11;s11;s1;s2;s3;s4;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;8.6688,4.0093,0;4.3408,-.4979,0;4.3394,1.5081,0;7.803,3.5091,0;5.2053,2.0084,0;6.9371,3.0088,0;6.0712,2.5086,0;2.6037,-1.4989,0;2.5985,2.5124,0;9.535,3.5095,0;8.6686,5.0093,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;4.0893,1.9411,0;4.5895,1.0752,0;8.0531,3.0761,0;7.5528,3.942,0;4.9552,2.4413,0;5.4554,1.5754,0;7.1872,2.5759,0;6.6869,3.4418,0;5.8211,2.9415,0;6.3213,2.0757,0;9.1015,5.2594,0;
Duplicates	DB07714
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07714.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07714.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07714.sdf