CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191984 (2534339)

Formula C₂₁H₂₀O₆

MW 368.39

InChIKey IIKBEPVPOUPRPM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.9734

PSA 93.81

MR 96.7608

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.43502

PM7_Total_Energy_ev -4620.38816

PM7_Electronic_Energy_ev -36644.85873

PM7_Dipole_Debye 4.3124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.135

PM7_LUMO_Energy_ev -1.613

PM7_COSMO_Area_square_ang 359.7

PM7_COSMO_Volue_cubic_ang 422.61

PM7_Electron_Affinity_ev 1.613

PM7_Ionization_Energy_ev 9.135

PM7_Energy_Gap_ev 7.522

PM7_Global_Hardness_ev 3.761

PM7_Global_Softness_ev 0.2658867322520606

PM7_Chemical_Potential_ev -5.374

PM7_Electronigativity_ev 5.374

PM7_Back_Donation_Energy_ev -0.94025

PM7_Electrophilicity_ev 3.839387928742356

OPENEYE_Name [(7~{S})-1-(hydroxymethyl)-6,6-dimethyl-10,11-dioxo-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-7-yl] acetate

SMILES c1cc2c(c3c1-c4c(c(co4)CO)C(=O)C3=O)CCC(C2(C)C)OC(=O)C

Canonical_SMILES OCc1coc2c1C(=O)C(=O)c1c2ccc2c1CC[C@@H](C2(C)C)OC(=O)C

InChI 1/C21H20O6/c1-10(23)27-15-7-5-12-14(21(15,2)3)6-4-13-17(12)19(25)18(24)16-11(8-22)9-26-20(13)16/h4,6,9,15,22H,5,7-8H2,1-3H3

InChI_3D 1S/C21H20O6/c1-10(23)27-15-7-5-12-14(21(15,2)3)6-4-13-17(12)19(25)18(24)16-11(8-22)9-26-20(13)16/h4,6,9,15,22H,5,7-8H2,1-3H3/t15-/m0/s1

AuxInfo 1/0/N:18,19,20,1,14,2,15,21,3,13,9,8,4,7,16,6,5,12,11,10,17,26,24,23,22,25,27/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;;s2;s5d7;d3s6;s4d6;s5;s6s11;;s8;s14;s15;s7s16;s13;s17;s17;s9;d11;d12;d13;s3s10;s21;s13s16;s1;s2;s3;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s26;/rC:3.4748,.0023,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;1.7371,0,0;1.7358,1.0056,0;5.2187,3.0279,0;4.3477,1.5084,0;2.5967,2.5196,0;3.4743,3.0237,0;-2.3657,-.4645,0;.8679,1.5135,0;0,1.0056,0;;.8679,-.4977,0;-3.3507,-.2918,0;1.9909,-1.8399,0;-.256,-1.8391,0;5.2185,4.0279,0;1.7301,3.0186,0;3.4755,4.0237,0;-2.0228,-1.4038,0;6.0915,1.5061,0;5.2184,5.0279,0;-1.7237,.3022,0;3.9075,-.2483,0;2.6036,-.9989,0;6.5267,2.7646,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-3.4371,-.7843,0;-3.2644,.2007,0;-3.8432,-.2054,0;1.6074,-2.1607,0;2.3117,-2.2233,0;2.3744,-1.519,0;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;4.7185,4.0278,0;5.7185,4.028,0;4.7853,5.2778,0;

Duplicates CHEMBL5191984

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191984.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191984.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191984.sdf

Formula	C₂₁H₂₀O₆
MW	368.39
InChIKey	IIKBEPVPOUPRPM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.9734
PSA	93.81
MR	96.7608
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.43502
PM7_Total_Energy_ev	-4620.38816
PM7_Electronic_Energy_ev	-36644.85873
PM7_Dipole_Debye	4.3124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.135
PM7_LUMO_Energy_ev	-1.613
PM7_COSMO_Area_square_ang	359.7
PM7_COSMO_Volue_cubic_ang	422.61
PM7_Electron_Affinity_ev	1.613
PM7_Ionization_Energy_ev	9.135
PM7_Energy_Gap_ev	7.522
PM7_Global_Hardness_ev	3.761
PM7_Global_Softness_ev	0.2658867322520606
PM7_Chemical_Potential_ev	-5.374
PM7_Electronigativity_ev	5.374
PM7_Back_Donation_Energy_ev	-0.94025
PM7_Electrophilicity_ev	3.839387928742356
OPENEYE_Name	[(7~{S})-1-(hydroxymethyl)-6,6-dimethyl-10,11-dioxo-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-7-yl] acetate
SMILES	c1cc2c(c3c1-c4c(c(co4)CO)C(=O)C3=O)CCC(C2(C)C)OC(=O)C
Canonical_SMILES	OCc1coc2c1C(=O)C(=O)c1c2ccc2c1CC[C@@H](C2(C)C)OC(=O)C
InChI	1/C21H20O6/c1-10(23)27-15-7-5-12-14(21(15,2)3)6-4-13-17(12)19(25)18(24)16-11(8-22)9-26-20(13)16/h4,6,9,15,22H,5,7-8H2,1-3H3
InChI_3D	1S/C21H20O6/c1-10(23)27-15-7-5-12-14(21(15,2)3)6-4-13-17(12)19(25)18(24)16-11(8-22)9-26-20(13)16/h4,6,9,15,22H,5,7-8H2,1-3H3/t15-/m0/s1
AuxInfo	1/0/N:18,19,20,1,14,2,15,21,3,13,9,8,4,7,16,6,5,12,11,10,17,26,24,23,22,25,27/E:(2,3)/rA:47cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;;s2;s5d7;d3s6;s4d6;s5;s6s11;;s8;s14;s15;s7s16;s13;s17;s17;s9;d11;d12;d13;s3s10;s21;s13s16;s1;s2;s3;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s26;/rC:3.4748,.0023,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4759,1.0071,0;2.6012,1.5123,0;4.349,2.5184,0;1.7371,0,0;1.7358,1.0056,0;5.2187,3.0279,0;4.3477,1.5084,0;2.5967,2.5196,0;3.4743,3.0237,0;-2.3657,-.4645,0;.8679,1.5135,0;0,1.0056,0;;.8679,-.4977,0;-3.3507,-.2918,0;1.9909,-1.8399,0;-.256,-1.8391,0;5.2185,4.0279,0;1.7301,3.0186,0;3.4755,4.0237,0;-2.0228,-1.4038,0;6.0915,1.5061,0;5.2184,5.0279,0;-1.7237,.3022,0;3.9075,-.2483,0;2.6036,-.9989,0;6.5267,2.7646,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;-.1701,-.4702,0;-3.4371,-.7843,0;-3.2644,.2007,0;-3.8432,-.2054,0;1.6074,-2.1607,0;2.3117,-2.2233,0;2.3744,-1.519,0;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;4.7185,4.0278,0;5.7185,4.028,0;4.7853,5.2778,0;
Duplicates	CHEMBL5191984
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191984.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191984.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191984.sdf