CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15644 (12560)

Formula C₁₉H₁₄O₄

MW 306.32

InChIKey ZAWXOCUFQSQDJS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

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 2.43

logP 2.9326

PSA 71.44

MR 84.4325

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.21452

PM7_Total_Energy_ev -3703.75185

PM7_Electronic_Energy_ev -27123.64999

PM7_Dipole_Debye 4.25673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.553

PM7_LUMO_Energy_ev -1.742

PM7_COSMO_Area_square_ang 294.81

PM7_COSMO_Volue_cubic_ang 341.33

PM7_Electron_Affinity_ev 1.742

PM7_Ionization_Energy_ev 9.553

PM7_Energy_Gap_ev 7.811

PM7_Global_Hardness_ev 3.9055

PM7_Global_Softness_ev 0.2560491614389963

PM7_Chemical_Potential_ev -5.6475

PM7_Electronigativity_ev 5.6475

PM7_Back_Donation_Energy_ev -0.976375

PM7_Electrophilicity_ev 4.083248783766483

OPENEYE_Name (3~{S})-8-hydroxy-3-methyl-3,4-dihydro-2~{H}-benzo[a]anthracene-1,7,12-trione

SMILES c1cc2c(c(c1)O)C(=O)c3ccc4c(c3C2=O)C(=O)CC(C4)C

Canonical_SMILES C[C@@H]1CC(=O)c2c(C1)ccc1c2C(=O)c2c(C1=O)c(O)ccc2

InChI 1/C19H14O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-6,9,20H,7-8H2,1H3

InChI_3D 1S/C19H14O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-6,9,20H,7-8H2,1H3/t9-/m0/s1

AuxInfo 1/0/N:19,1,2,5,4,3,16,17,18,11,6,7,12,15,9,10,8,14,13,23,22,21,20/rA:37cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;d7;s8;d6;s4d9;d5s10;s6s8;s7s10;s9;s11;s15;s16s17;s18;d13;d14;d15;s12;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s19;s19;s19;s23;/rC:-6.1156,-1.4914,0;-5.2449,-.9818,0;-1.771,-3.0096,0;-.8964,-2.5132,0;-6.1156,-2.5002,0;-4.3742,-1.4914,0;-2.6355,-2.5051,0;-2.6308,-1.4988,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-.8877,-1.5106,0;-5.2449,-2.9996,0;-3.5031,-.9878,0;-3.5117,-3.0056,0;-1.7588,.0143,0;-.0106,-1.0132,0;-.874,.5136,0;;.6127,1.6392,0;-3.5002,.0122,0;-3.5161,-4.0056,0;-2.6216,.5198,0;-5.2438,-3.9996,0;-6.5494,-1.2427,0;-5.2449,-.4818,0;-1.774,-3.5096,0;-.4654,-2.7667,0;-6.5483,-2.7508,0;.4826,-.9311,0;.1563,-1.4845,0;-1.1919,.8995,0;-.5494,.8939,0;.4916,-.0915,0;.1443,1.8143,0;1.081,1.4642,0;.7877,2.1076,0;-4.8105,-4.2491,0;

Duplicates DB15644

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15644.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15644.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15644.sdf

Formula	C₁₉H₁₄O₄
MW	306.32
InChIKey	ZAWXOCUFQSQDJS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
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	2.43
logP	2.9326
PSA	71.44
MR	84.4325
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.21452
PM7_Total_Energy_ev	-3703.75185
PM7_Electronic_Energy_ev	-27123.64999
PM7_Dipole_Debye	4.25673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.553
PM7_LUMO_Energy_ev	-1.742
PM7_COSMO_Area_square_ang	294.81
PM7_COSMO_Volue_cubic_ang	341.33
PM7_Electron_Affinity_ev	1.742
PM7_Ionization_Energy_ev	9.553
PM7_Energy_Gap_ev	7.811
PM7_Global_Hardness_ev	3.9055
PM7_Global_Softness_ev	0.2560491614389963
PM7_Chemical_Potential_ev	-5.6475
PM7_Electronigativity_ev	5.6475
PM7_Back_Donation_Energy_ev	-0.976375
PM7_Electrophilicity_ev	4.083248783766483
OPENEYE_Name	(3~{S})-8-hydroxy-3-methyl-3,4-dihydro-2~{H}-benzo[a]anthracene-1,7,12-trione
SMILES	c1cc2c(c(c1)O)C(=O)c3ccc4c(c3C2=O)C(=O)CC(C4)C
Canonical_SMILES	C[C@@H]1CC(=O)c2c(C1)ccc1c2C(=O)c2c(C1=O)c(O)ccc2
InChI	1/C19H14O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-6,9,20H,7-8H2,1H3
InChI_3D	1S/C19H14O4/c1-9-7-10-5-6-12-17(15(10)14(21)8-9)19(23)11-3-2-4-13(20)16(11)18(12)22/h2-6,9,20H,7-8H2,1H3/t9-/m0/s1
AuxInfo	1/0/N:19,1,2,5,4,3,16,17,18,11,6,7,12,15,9,10,8,14,13,23,22,21,20/rA:37cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;d7;s8;d6;s4d9;d5s10;s6s8;s7s10;s9;s11;s15;s16s17;s18;d13;d14;d15;s12;s1;s2;s3;s4;s5;s16;s16;s17;s17;s18;s19;s19;s19;s23;/rC:-6.1156,-1.4914,0;-5.2449,-.9818,0;-1.771,-3.0096,0;-.8964,-2.5132,0;-6.1156,-2.5002,0;-4.3742,-1.4914,0;-2.6355,-2.5051,0;-2.6308,-1.4988,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-.8877,-1.5106,0;-5.2449,-2.9996,0;-3.5031,-.9878,0;-3.5117,-3.0056,0;-1.7588,.0143,0;-.0106,-1.0132,0;-.874,.5136,0;;.6127,1.6392,0;-3.5002,.0122,0;-3.5161,-4.0056,0;-2.6216,.5198,0;-5.2438,-3.9996,0;-6.5494,-1.2427,0;-5.2449,-.4818,0;-1.774,-3.5096,0;-.4654,-2.7667,0;-6.5483,-2.7508,0;.4826,-.9311,0;.1563,-1.4845,0;-1.1919,.8995,0;-.5494,.8939,0;.4916,-.0915,0;.1443,1.8143,0;1.081,1.4642,0;.7877,2.1076,0;-4.8105,-4.2491,0;
Duplicates	DB15644
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15644.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15644.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15644.sdf