CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6377_t1 (2782)

Formula C₁₅H₁₃O₃

MW 241.27

InChIKey CWPGNVFCJOPXFB-MUMOKTLRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 3.0774

PSA 54.37

MR 69.9463

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.35325

PM7_Total_Energy_ev -2905.03257

PM7_Electronic_Energy_ev -18445.41893

PM7_Dipole_Debye 2.85943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.407

PM7_LUMO_Energy_ev 2.265

PM7_COSMO_Area_square_ang 266.64

PM7_COSMO_Volue_cubic_ang 290.03

PM7_Electron_Affinity_ev -2.265

PM7_Ionization_Energy_ev 4.407

PM7_Energy_Gap_ev 6.672

PM7_Global_Hardness_ev 3.336

PM7_Global_Softness_ev 0.2997601918465228

PM7_Chemical_Potential_ev -1.071

PM7_Electronigativity_ev 1.071

PM7_Back_Donation_Energy_ev -0.834

PM7_Electrophilicity_ev 0.17191861510791367

OPENEYE_Name 2-(3-methylbut-2-enyl)-3,4-dioxo-naphthalen-1-olate

SMILES c1ccc2c(c1)C(=C(C(=O)C2=O)CC=C(C)C)[O-]

Canonical_SMILES CC(=CCC1=C(O)c2c(C(=O)C1=O)cccc2)C

InChI 1/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3/p-1/fC15H13O3/h16h/q-1

InChI_3D 1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3

AuxInfo 1/1/N:13,14,1,2,3,4,11,15,12,5,6,9,7,8,10,16,17,18/E:(1,2)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;d11;s12;s12;s9s11;s7;d8;d10;s1;s2;s3;s4;s11;s13;s13;s13;s14;s14;s14;s15;s15;/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;5.2067,-.998,0;5.2066,-1.998,0;6.0726,-2.4981,0;4.3405,-2.4979,0;4.3408,-.4979,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.6398,-.7481,0;6.3226,-2.0651,0;5.8225,-2.9311,0;6.5056,-2.7482,0;4.5905,-2.9309,0;4.0906,-2.0649,0;3.9075,-2.7478,0;4.5908,-.0649,0;4.0907,-.9309,0;

Duplicates ChEBI6377_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6377_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6377_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6377_t1.sdf

Formula	C₁₅H₁₃O₃
MW	241.27
InChIKey	CWPGNVFCJOPXFB-MUMOKTLRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	3.0774
PSA	54.37
MR	69.9463
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.35325
PM7_Total_Energy_ev	-2905.03257
PM7_Electronic_Energy_ev	-18445.41893
PM7_Dipole_Debye	2.85943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.407
PM7_LUMO_Energy_ev	2.265
PM7_COSMO_Area_square_ang	266.64
PM7_COSMO_Volue_cubic_ang	290.03
PM7_Electron_Affinity_ev	-2.265
PM7_Ionization_Energy_ev	4.407
PM7_Energy_Gap_ev	6.672
PM7_Global_Hardness_ev	3.336
PM7_Global_Softness_ev	0.2997601918465228
PM7_Chemical_Potential_ev	-1.071
PM7_Electronigativity_ev	1.071
PM7_Back_Donation_Energy_ev	-0.834
PM7_Electrophilicity_ev	0.17191861510791367
OPENEYE_Name	2-(3-methylbut-2-enyl)-3,4-dioxo-naphthalen-1-olate
SMILES	c1ccc2c(c1)C(=C(C(=O)C2=O)CC=C(C)C)[O-]
Canonical_SMILES	CC(=CCC1=C(O)c2c(C(=O)C1=O)cccc2)C
InChI	1/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3/p-1/fC15H13O3/h16h/q-1
InChI_3D	1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,16H,8H2,1-2H3
AuxInfo	1/1/N:13,14,1,2,3,4,11,15,12,5,6,9,7,8,10,16,17,18/E:(1,2)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCO-OOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;d11;s12;s12;s9s11;s7;d8;d10;s1;s2;s3;s4;s11;s13;s13;s13;s14;s14;s14;s15;s15;/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;5.2067,-.998,0;5.2066,-1.998,0;6.0726,-2.4981,0;4.3405,-2.4979,0;4.3408,-.4979,0;2.6037,-1.4989,0;2.5985,2.5124,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.6398,-.7481,0;6.3226,-2.0651,0;5.8225,-2.9311,0;6.5056,-2.7482,0;4.5905,-2.9309,0;4.0906,-2.0649,0;3.9075,-2.7478,0;4.5908,-.0649,0;4.0907,-.9309,0;
Duplicates	ChEBI6377_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6377_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6377_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6377_t1.sdf