CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191461 (2533790)

Formula C₂₁H₂₀O₇

MW 384.38

InChIKey SVEWBJCQHFATCQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 2.6504

PSA 117.97

MR 100.063

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.20683

PM7_Total_Energy_ev -4914.79182

PM7_Electronic_Energy_ev -39561.14077

PM7_Dipole_Debye 3.19125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.41

PM7_LUMO_Energy_ev -2.359

PM7_COSMO_Area_square_ang 377.43

PM7_COSMO_Volue_cubic_ang 451.65

PM7_Electron_Affinity_ev 2.359

PM7_Ionization_Energy_ev 9.41

PM7_Energy_Gap_ev 7.051

PM7_Global_Hardness_ev 3.5255

PM7_Global_Softness_ev 0.28364770954474544

PM7_Chemical_Potential_ev -5.8845

PM7_Electronigativity_ev 5.8845

PM7_Back_Donation_Energy_ev -0.881375

PM7_Electrophilicity_ev 4.9109828747695365

OPENEYE_Name [(1~{R})-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 2-cyclopropyl-2-oxo-acetate

SMILES c1cc(c2c(c1O)C(=O)C=C(C2=O)C(CC=C(C)C)OC(=O)C(=O)C3CC3)O

Canonical_SMILES CC(=CC[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C(=O)C1CC1)C

InChI 1/C21H20O7/c1-10(2)3-8-16(28-21(27)19(25)11-4-5-11)12-9-15(24)17-13(22)6-7-14(23)18(17)20(12)26/h3,6-7,9,11,16,22-23H,4-5,8H2,1-2H3

InChI_3D 1S/C21H20O7/c1-10(2)3-8-16(28-21(27)19(25)11-4-5-11)12-9-15(24)17-13(22)6-7-14(23)18(17)20(12)26/h3,6-7,9,11,16,22-23H,4-5,8H2,1-2H3/t16-/m1/s1

AuxInfo 1/0/N:18,19,11,15,16,1,2,20,7,12,17,10,5,6,8,21,3,4,13,9,14,26,27,22,24,23,25,28/E:(1,2)(4,5)/rA:48cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s3s7;s4;d7s9;;d11;;s13;;s15;s13s15s16;s12;s12;s11;s10s20;d8;d9;d13;d14;s5;s6;s14s21;s1;s2;s7;s11;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s26;s27;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;5.9893,.1515,0;6.9893,.1518,0;6.7203,3.8838,0;5.8544,3.3835,0;7.7065,5.0587,0;7.0638,5.8248,0;6.7201,4.8838,0;7.4895,-.7141,0;7.489,1.018,0;5.489,1.0174,0;4.9888,1.8833,0;2.6037,-1.4989,0;2.5985,2.5124,0;7.5865,3.384,0;4.9883,3.8833,0;.8676,-1.4978,0;.8679,2.5135,0;5.8547,2.3835,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2479,0;5.7394,-.2816,0;8.1395,5.3088,0;7.8778,4.589,0;6.631,6.0752,0;7.3854,6.2077,0;6.2277,4.9708,0;7.0566,-.9642,0;7.9225,-.464,0;7.7396,-1.147,0;7.9221,.7681,0;7.056,1.2678,0;7.7389,1.451,0;5.0561,.7673,0;5.922,1.2675,0;4.7387,2.3163,0;1.3005,-1.7479,0;.4349,2.7635,0;

Duplicates CHEMBL5191461

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191461.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191461.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191461.sdf

Formula	C₂₁H₂₀O₇
MW	384.38
InChIKey	SVEWBJCQHFATCQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	2.6504
PSA	117.97
MR	100.063
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.20683
PM7_Total_Energy_ev	-4914.79182
PM7_Electronic_Energy_ev	-39561.14077
PM7_Dipole_Debye	3.19125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.41
PM7_LUMO_Energy_ev	-2.359
PM7_COSMO_Area_square_ang	377.43
PM7_COSMO_Volue_cubic_ang	451.65
PM7_Electron_Affinity_ev	2.359
PM7_Ionization_Energy_ev	9.41
PM7_Energy_Gap_ev	7.051
PM7_Global_Hardness_ev	3.5255
PM7_Global_Softness_ev	0.28364770954474544
PM7_Chemical_Potential_ev	-5.8845
PM7_Electronigativity_ev	5.8845
PM7_Back_Donation_Energy_ev	-0.881375
PM7_Electrophilicity_ev	4.9109828747695365
OPENEYE_Name	[(1~{R})-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 2-cyclopropyl-2-oxo-acetate
SMILES	c1cc(c2c(c1O)C(=O)C=C(C2=O)C(CC=C(C)C)OC(=O)C(=O)C3CC3)O
Canonical_SMILES	CC(=CC[C@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C(=O)C1CC1)C
InChI	1/C21H20O7/c1-10(2)3-8-16(28-21(27)19(25)11-4-5-11)12-9-15(24)17-13(22)6-7-14(23)18(17)20(12)26/h3,6-7,9,11,16,22-23H,4-5,8H2,1-2H3
InChI_3D	1S/C21H20O7/c1-10(2)3-8-16(28-21(27)19(25)11-4-5-11)12-9-15(24)17-13(22)6-7-14(23)18(17)20(12)26/h3,6-7,9,11,16,22-23H,4-5,8H2,1-2H3/t16-/m1/s1
AuxInfo	1/0/N:18,19,11,15,16,1,2,20,7,12,17,10,5,6,8,21,3,4,13,9,14,26,27,22,24,23,25,28/E:(1,2)(4,5)/rA:48cCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;s3s7;s4;d7s9;;d11;;s13;;s15;s13s15s16;s12;s12;s11;s10s20;d8;d9;d13;d14;s5;s6;s14s21;s1;s2;s7;s11;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s26;s27;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;5.9893,.1515,0;6.9893,.1518,0;6.7203,3.8838,0;5.8544,3.3835,0;7.7065,5.0587,0;7.0638,5.8248,0;6.7201,4.8838,0;7.4895,-.7141,0;7.489,1.018,0;5.489,1.0174,0;4.9888,1.8833,0;2.6037,-1.4989,0;2.5985,2.5124,0;7.5865,3.384,0;4.9883,3.8833,0;.8676,-1.4978,0;.8679,2.5135,0;5.8547,2.3835,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2479,0;5.7394,-.2816,0;8.1395,5.3088,0;7.8778,4.589,0;6.631,6.0752,0;7.3854,6.2077,0;6.2277,4.9708,0;7.0566,-.9642,0;7.9225,-.464,0;7.7396,-1.147,0;7.9221,.7681,0;7.056,1.2678,0;7.7389,1.451,0;5.0561,.7673,0;5.922,1.2675,0;4.7387,2.3163,0;1.3005,-1.7479,0;.4349,2.7635,0;
Duplicates	CHEMBL5191461
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191461.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191461.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191461.sdf