CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192588_s0 (106145)

Formula C₁₉H₁₈O₄

MW 310.35

InChIKey FDVOVSCQDWKKHH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.634

PSA 77.76

MR 85.9131

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.59352

PM7_Total_Energy_ev -3758.04034

PM7_Electronic_Energy_ev -28463.50581

PM7_Dipole_Debye 5.50368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.431

PM7_LUMO_Energy_ev -1.254

PM7_COSMO_Area_square_ang 307.41

PM7_COSMO_Volue_cubic_ang 354.31

PM7_Electron_Affinity_ev 1.254

PM7_Ionization_Energy_ev 9.431

PM7_Energy_Gap_ev 8.177

PM7_Global_Hardness_ev 4.0885

PM7_Global_Softness_ev 0.24458847988259752

PM7_Chemical_Potential_ev -5.3425

PM7_Electronigativity_ev 5.3425

PM7_Back_Donation_Energy_ev -1.022125

PM7_Electrophilicity_ev 3.4905596490155313

OPENEYE_Name (1~{S},3~{R},7~{R})-1,7,8-trihydroxy-3-methyl-2,3,4,7-tetrahydro-1~{H}-benzo[a]anthracen-12-one

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

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

InChI 1/C19H18O4/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/h2-6,9,14,18,20-22H,7-8H2,1H3

InChI_3D 1S/C19H18O4/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/h2-6,9,14,18,20-22H,7-8H2,1H3/t9-,14+,18-/m1/s1

AuxInfo 1/0/N:19,1,2,5,4,3,14,15,18,9,6,8,12,17,11,10,7,16,13,21,23,22,20/rA:41cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3d7;s4;d6;s7d9;d5s10;s6s7;s9;;s8s10;s11s15;s14s15;s18;d13;s12;s16;s17;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s21;s22;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;-2.6308,-1.4988,0;-2.6355,-2.5051,0;-.8877,-1.5106,0;-4.3785,-2.5002,0;-1.7617,-.9968,0;-5.2449,-2.9996,0;-3.5031,-.9878,0;-.0106,-1.0132,0;-.874,.5136,0;-3.5117,-3.0056,0;-1.7588,.0143,0;;.6127,1.6392,0;-3.5002,.0122,0;-5.2438,-3.9996,0;-2.8724,-3.7745,0;-2.345,1.6632,0;-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;-3.8348,-3.3872,0;-2.2516,-.07,0;.4916,-.0915,0;.1443,1.8143,0;1.081,1.4642,0;.7877,2.1076,0;-4.8105,-4.2491,0;-3.0455,-4.2436,0;-2.8367,1.7537,0;

Duplicates ChEBI192588_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192588_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192588_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192588_s0.sdf

Formula	C₁₉H₁₈O₄
MW	310.35
InChIKey	FDVOVSCQDWKKHH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.634
PSA	77.76
MR	85.9131
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.59352
PM7_Total_Energy_ev	-3758.04034
PM7_Electronic_Energy_ev	-28463.50581
PM7_Dipole_Debye	5.50368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.431
PM7_LUMO_Energy_ev	-1.254
PM7_COSMO_Area_square_ang	307.41
PM7_COSMO_Volue_cubic_ang	354.31
PM7_Electron_Affinity_ev	1.254
PM7_Ionization_Energy_ev	9.431
PM7_Energy_Gap_ev	8.177
PM7_Global_Hardness_ev	4.0885
PM7_Global_Softness_ev	0.24458847988259752
PM7_Chemical_Potential_ev	-5.3425
PM7_Electronigativity_ev	5.3425
PM7_Back_Donation_Energy_ev	-1.022125
PM7_Electrophilicity_ev	3.4905596490155313
OPENEYE_Name	(1~{S},3~{R},7~{R})-1,7,8-trihydroxy-3-methyl-2,3,4,7-tetrahydro-1~{H}-benzo[a]anthracen-12-one
SMILES	c1cc2c(c(c1)O)C(c3ccc4c(c3C2=O)C(CC(C4)C)O)O
Canonical_SMILES	C[C@H]1C[C@H](O)c2c(C1)ccc1c2C(=O)c2c([C@@H]1O)c(O)ccc2
InChI	1/C19H18O4/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/h2-6,9,14,18,20-22H,7-8H2,1H3
InChI_3D	1S/C19H18O4/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/h2-6,9,14,18,20-22H,7-8H2,1H3/t9-,14+,18-/m1/s1
AuxInfo	1/0/N:19,1,2,5,4,3,14,15,18,9,6,8,12,17,11,10,7,16,13,21,23,22,20/rA:41cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s3d7;s4;d6;s7d9;d5s10;s6s7;s9;;s8s10;s11s15;s14s15;s18;d13;s12;s16;s17;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s21;s22;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;-2.6308,-1.4988,0;-2.6355,-2.5051,0;-.8877,-1.5106,0;-4.3785,-2.5002,0;-1.7617,-.9968,0;-5.2449,-2.9996,0;-3.5031,-.9878,0;-.0106,-1.0132,0;-.874,.5136,0;-3.5117,-3.0056,0;-1.7588,.0143,0;;.6127,1.6392,0;-3.5002,.0122,0;-5.2438,-3.9996,0;-2.8724,-3.7745,0;-2.345,1.6632,0;-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;-3.8348,-3.3872,0;-2.2516,-.07,0;.4916,-.0915,0;.1443,1.8143,0;1.081,1.4642,0;.7877,2.1076,0;-4.8105,-4.2491,0;-3.0455,-4.2436,0;-2.8367,1.7537,0;
Duplicates	ChEBI192588_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192588_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192588_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192588_s0.sdf