CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5715 (2451)

Formula C₁₅H₁₄O₄

MW 258.27

InChIKey RYRSAPYRKZIJNE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 2

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 1.85

logP 2.4968

PSA 71.44

MR 71.611

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.99391

PM7_Total_Energy_ev -3211.62982

PM7_Electronic_Energy_ev -21161.80932

PM7_Dipole_Debye 8.34609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.419

PM7_LUMO_Energy_ev -1.789

PM7_COSMO_Area_square_ang 274.3

PM7_COSMO_Volue_cubic_ang 303.94

PM7_Electron_Affinity_ev 1.789

PM7_Ionization_Energy_ev 9.419

PM7_Energy_Gap_ev 7.63

PM7_Global_Hardness_ev 3.815

PM7_Global_Softness_ev 0.2621231979030144

PM7_Chemical_Potential_ev -5.604

PM7_Electronigativity_ev 5.604

PM7_Back_Donation_Energy_ev -0.95375

PM7_Electrophilicity_ev 4.115965399737877

OPENEYE_Name 2-hydroxy-4-isopropyl-6-methyl-7,8-dioxo-naphthalene-1-carbaldehyde

SMILES c1c(c2c(c(c1O)C=O)C(=O)C(=O)C(=C2)C)C(C)C

Canonical_SMILES O=Cc1c(O)cc(c2c1C(=O)C(=O)C(=C2)C)C(C)C

InChI 1/C15H14O4/c1-7(2)9-5-12(17)11(6-16)13-10(9)4-8(3)14(18)15(13)19/h4-7,17H,1-3H3

InChI_3D 1S/C15H14O4/c1-7(2)9-5-12(17)11(6-16)13-10(9)4-8(3)14(18)15(13)19/h4-7,17H,1-3H3

AuxInfo 1/0/N:13,14,12,7,1,11,15,9,5,3,4,6,2,10,8,18,19,17,16/E:(1,2)/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d2;s2;d1s3;s1d4;s3;s2;d7;s8s9;s4;s9;;;s5s13s14;d8;d10;d11;s6;s1;s7;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s19;/rC:;1.7358,1.0057,0;1.7371,0,0;.8679,1.5135,0;.8679,-.4978,0;0,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;.8679,2.5135,0;4.3408,-.4979,0;-.1327,-2.2475,0;.867,-3.2478,0;.8673,-2.2478,0;2.5985,2.5124,0;4.3394,1.5081,0;1.7339,3.0135,0;-.8675,1.5032,0;-.4327,-.2506,0;2.6037,-.9989,0;.4349,2.7635,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;-.1325,-1.7475,0;-.1328,-2.7475,0;-.6327,-2.2473,0;.367,-3.2476,0;1.367,-3.248,0;.8668,-3.7478,0;1.3673,-2.248,0;-1.2998,1.2519,0;

Duplicates ChEBI5715

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5715.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5715.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5715.sdf

Formula	C₁₅H₁₄O₄
MW	258.27
InChIKey	RYRSAPYRKZIJNE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	2
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	1.85
logP	2.4968
PSA	71.44
MR	71.611
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.99391
PM7_Total_Energy_ev	-3211.62982
PM7_Electronic_Energy_ev	-21161.80932
PM7_Dipole_Debye	8.34609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.419
PM7_LUMO_Energy_ev	-1.789
PM7_COSMO_Area_square_ang	274.3
PM7_COSMO_Volue_cubic_ang	303.94
PM7_Electron_Affinity_ev	1.789
PM7_Ionization_Energy_ev	9.419
PM7_Energy_Gap_ev	7.63
PM7_Global_Hardness_ev	3.815
PM7_Global_Softness_ev	0.2621231979030144
PM7_Chemical_Potential_ev	-5.604
PM7_Electronigativity_ev	5.604
PM7_Back_Donation_Energy_ev	-0.95375
PM7_Electrophilicity_ev	4.115965399737877
OPENEYE_Name	2-hydroxy-4-isopropyl-6-methyl-7,8-dioxo-naphthalene-1-carbaldehyde
SMILES	c1c(c2c(c(c1O)C=O)C(=O)C(=O)C(=C2)C)C(C)C
Canonical_SMILES	O=Cc1c(O)cc(c2c1C(=O)C(=O)C(=C2)C)C(C)C
InChI	1/C15H14O4/c1-7(2)9-5-12(17)11(6-16)13-10(9)4-8(3)14(18)15(13)19/h4-7,17H,1-3H3
InChI_3D	1S/C15H14O4/c1-7(2)9-5-12(17)11(6-16)13-10(9)4-8(3)14(18)15(13)19/h4-7,17H,1-3H3
AuxInfo	1/0/N:13,14,12,7,1,11,15,9,5,3,4,6,2,10,8,18,19,17,16/E:(1,2)/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d2;s2;d1s3;s1d4;s3;s2;d7;s8s9;s4;s9;;;s5s13s14;d8;d10;d11;s6;s1;s7;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s19;/rC:;1.7358,1.0057,0;1.7371,0,0;.8679,1.5135,0;.8679,-.4978,0;0,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;.8679,2.5135,0;4.3408,-.4979,0;-.1327,-2.2475,0;.867,-3.2478,0;.8673,-2.2478,0;2.5985,2.5124,0;4.3394,1.5081,0;1.7339,3.0135,0;-.8675,1.5032,0;-.4327,-.2506,0;2.6037,-.9989,0;.4349,2.7635,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;-.1325,-1.7475,0;-.1328,-2.7475,0;-.6327,-2.2473,0;.367,-3.2476,0;1.367,-3.248,0;.8668,-3.7478,0;1.3673,-2.248,0;-1.2998,1.2519,0;
Duplicates	ChEBI5715
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5715.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5715.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5715.sdf