CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198045 (2540951)

Formula C₂₃H₂₄O₅

MW 380.44

InChIKey UWCWQDHFSPCPHY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.24

logP 5.3589

PSA 65.74

MR 108.613

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.44075

PM7_Total_Energy_ev -4625.36001

PM7_Electronic_Energy_ev -40186.78935

PM7_Dipole_Debye 2.01061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.331

PM7_LUMO_Energy_ev -0.643

PM7_COSMO_Area_square_ang 377.58

PM7_COSMO_Volue_cubic_ang 462.89

PM7_Electron_Affinity_ev 0.643

PM7_Ionization_Energy_ev 8.331

PM7_Energy_Gap_ev 7.688

PM7_Global_Hardness_ev 3.844

PM7_Global_Softness_ev 0.2601456815816857

PM7_Chemical_Potential_ev -4.487

PM7_Electronigativity_ev 4.487

PM7_Back_Donation_Energy_ev -0.961

PM7_Electrophilicity_ev 2.618778485952133

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

SMILES c1cc2c(c3c1c4c(c(co4)C)c(c3OC(=O)C)OC(=O)C)CCCC2(C)C

Canonical_SMILES CC(=O)Oc1c(OC(=O)C)c2c(C)coc2c2c1c1CCCC(c1cc2)(C)C

InChI 1/C23H24O5/c1-12-11-26-20-16-8-9-17-15(7-6-10-23(17,4)5)19(16)22(28-14(3)25)21(18(12)20)27-13(2)24/h8-9,11H,6-7,10H2,1-5H3

InChI_3D 1S/C23H24O5/c1-12-11-26-20-16-8-9-17-15(7-6-10-23(17,4)5)19(16)22(28-14(3)25)21(18(12)20)27-13(2)24/h8-9,11H,6-7,10H2,1-5H3

AuxInfo 1/0/N:19,21,20,22,23,16,15,1,2,17,3,9,14,13,8,4,7,6,5,10,12,11,18,25,24,26,28,27/E:(4,5)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;;s2;s5d7;d3s6;s4d6;s5;s6d11;;;s8;s15;s16;s7s17;s9;s13;s14;s18;s18;d13;d14;s3s10;s11s13;s12s14;s1;s2;s3;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/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;1.079,4.3929,0;2.611,5.2748,0;.8679,1.5135,0;0,1.0056,0;;.8679,-.4977,0;5.2185,4.0279,0;.2125,4.8919,0;2.6123,6.2748,0;1.5096,-1.2646,0;-.256,-1.8391,0;1.9445,4.8939,0;1.7444,4.7758,0;6.0915,1.5061,0;1.0802,3.3929,0;3.4765,4.7737,0;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;-.4925,.0863,0;4.7185,4.0278,0;5.7185,4.028,0;5.2185,4.5279,0;.462,5.3252,0;-.0371,4.4586,0;-.2208,5.1414,0;3.1123,6.2741,0;2.1123,6.2754,0;2.6129,6.7748,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;

Duplicates CHEMBL5198045

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198045.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198045.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198045.sdf

Formula	C₂₃H₂₄O₅
MW	380.44
InChIKey	UWCWQDHFSPCPHY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.24
logP	5.3589
PSA	65.74
MR	108.613
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.44075
PM7_Total_Energy_ev	-4625.36001
PM7_Electronic_Energy_ev	-40186.78935
PM7_Dipole_Debye	2.01061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.331
PM7_LUMO_Energy_ev	-0.643
PM7_COSMO_Area_square_ang	377.58
PM7_COSMO_Volue_cubic_ang	462.89
PM7_Electron_Affinity_ev	0.643
PM7_Ionization_Energy_ev	8.331
PM7_Energy_Gap_ev	7.688
PM7_Global_Hardness_ev	3.844
PM7_Global_Softness_ev	0.2601456815816857
PM7_Chemical_Potential_ev	-4.487
PM7_Electronigativity_ev	4.487
PM7_Back_Donation_Energy_ev	-0.961
PM7_Electrophilicity_ev	2.618778485952133
OPENEYE_Name	(10-acetoxy-1,6,6-trimethyl-8,9-dihydro-7~{H}-naphtho[1,2-g]benzofuran-11-yl) acetate
SMILES	c1cc2c(c3c1c4c(c(co4)C)c(c3OC(=O)C)OC(=O)C)CCCC2(C)C
Canonical_SMILES	CC(=O)Oc1c(OC(=O)C)c2c(C)coc2c2c1c1CCCC(c1cc2)(C)C
InChI	1/C23H24O5/c1-12-11-26-20-16-8-9-17-15(7-6-10-23(17,4)5)19(16)22(28-14(3)25)21(18(12)20)27-13(2)24/h8-9,11H,6-7,10H2,1-5H3
InChI_3D	1S/C23H24O5/c1-12-11-26-20-16-8-9-17-15(7-6-10-23(17,4)5)19(16)22(28-14(3)25)21(18(12)20)27-13(2)24/h8-9,11H,6-7,10H2,1-5H3
AuxInfo	1/0/N:19,21,20,22,23,16,15,1,2,17,3,9,14,13,8,4,7,6,5,10,12,11,18,25,24,26,28,27/E:(4,5)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d4;;s2;s5d7;d3s6;s4d6;s5;s6d11;;;s8;s15;s16;s7s17;s9;s13;s14;s18;s18;d13;d14;s3s10;s11s13;s12s14;s1;s2;s3;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/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;1.079,4.3929,0;2.611,5.2748,0;.8679,1.5135,0;0,1.0056,0;;.8679,-.4977,0;5.2185,4.0279,0;.2125,4.8919,0;2.6123,6.2748,0;1.5096,-1.2646,0;-.256,-1.8391,0;1.9445,4.8939,0;1.7444,4.7758,0;6.0915,1.5061,0;1.0802,3.3929,0;3.4765,4.7737,0;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;-.4925,.0863,0;4.7185,4.0278,0;5.7185,4.028,0;5.2185,4.5279,0;.462,5.3252,0;-.0371,4.4586,0;-.2208,5.1414,0;3.1123,6.2741,0;2.1123,6.2754,0;2.6129,6.7748,0;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.5771,-2.2224,0;-.6392,-1.518,0;
Duplicates	CHEMBL5198045
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198045.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198045.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198045.sdf