CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187043 (2528922)

Formula C₂₉H₃₄O₇

MW 494.58

InChIKey HUCNYKSFSZMYRE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 5.9226

PSA 91.29

MR 139.837

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.47625

PM7_Total_Energy_ev -6087.36278

PM7_Electronic_Energy_ev -63493.46791

PM7_Dipole_Debye 5.99293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 446.41

PM7_COSMO_Volue_cubic_ang 618.16

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -4.5315

PM7_Electronigativity_ev 4.5315

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 2.4695721286831027

OPENEYE_Name [2-(7-hydroxy-2,2-dimethyl-chromene-8-carbonyl)-3-methoxy-5-methyl-6-(3-methylbut-2-enoxy)phenyl]methyl propanoate

SMILES c1cc(c(c2c1C=CC(O2)(C)C)C(=O)c3c(c(c(cc3OC)C)OCC=C(C)C)COC(=O)CC)O

Canonical_SMILES CCC(=O)OCc1c(OCC=C(C)C)c(C)cc(c1C(=O)c1c(O)ccc2c1OC(C)(C)C=C2)OC

InChI 1/C29H34O7/c1-8-23(31)35-16-20-24(22(33-7)15-18(4)27(20)34-14-12-17(2)3)26(32)25-21(30)10-9-19-11-13-29(5,6)36-28(19)25/h9-13,15,30H,8,14,16H2,1-7H3

InChI_3D 1S/C29H34O7/c1-8-23(31)35-16-20-24(22(33-7)15-18(4)27(20)34-14-12-17(2)3)26(32)25-21(30)10-9-19-11-13-29(5,6)36-28(19)25/h9-13,15,30H,8,14,16H2,1-7H3

AuxInfo 1/0/N:25,21,22,20,23,24,26,29,1,2,13,15,14,28,3,27,17,7,4,8,10,11,18,5,6,16,12,9,19,33,31,30,34,35,36,32/E:(2,3)(5,6)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s5;d4s6;s2d6;s3d5;s7d8;s4;d13;;s5s6;d15;;s14;s7;s17;s17;s19;s19;;;s8;s15;s18s25;d16;d18;s9s19;s10;s11s26;s12s28;s18s27;s1;s2;s3;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s33;/rC:.868,-.4978,0;;-2.3835,4.1351,0;1.736,-.0012,0;-.6485,4.1383,0;.868,1.5138,0;-2.3853,5.1403,0;-.6503,5.1435,0;1.7374,1.0057,0;0,1.0057,0;-1.5151,3.6392,0;-1.5187,5.6496,0;2.6026,-.5032,0;3.4761,-.0036,0;-3.2557,8.3965,0;.8674,3.2638,0;-3.2575,9.3965,0;2.5983,6.0147,0;3.4774,1.0034,0;-3.2537,5.6362,0;-4.1244,9.8949,0;-2.3924,9.898,0;4.0803,2.6463,0;5.2002,.6961,0;4.3315,7.0127,0;-2.377,1.3876,0;.8663,6.0167,0;-2.3888,7.898,0;3.4649,6.5137,0;1.7332,3.7641,0;2.5972,5.0147,0;2.6052,1.5109,0;-.8675,1.5031,0;-1.5119,1.8892,0;-1.5218,7.3996,0;1.7329,6.5157,0;.8677,-.9978,0;-.4327,-.2506,0;-2.8157,3.8837,0;2.6012,-1.0032,0;3.9084,-.2548,0;-3.6883,8.1457,0;-3.5016,5.202,0;-3.0057,6.0704,0;-3.6879,5.8842,0;-4.3736,9.4615,0;-4.5579,10.1441,0;-3.8752,10.3284,0;-2.6432,10.3306,0;-2.1416,9.4655,0;-1.9598,10.1488,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;4.581,6.5794,0;4.082,7.446,0;4.7648,7.2622,0;-2.1263,.9551,0;-2.6278,1.8202,0;-2.8096,1.1369,0;1.1158,5.5834,0;.6168,6.45,0;-2.1396,8.3315,0;-2.638,7.4646,0;3.7144,6.0804,0;3.2154,6.947,0;-.869,2.0031,0;

Duplicates CHEMBL5187043

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187043.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187043.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187043.sdf

Formula	C₂₉H₃₄O₇
MW	494.58
InChIKey	HUCNYKSFSZMYRE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	5.9226
PSA	91.29
MR	139.837
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.47625
PM7_Total_Energy_ev	-6087.36278
PM7_Electronic_Energy_ev	-63493.46791
PM7_Dipole_Debye	5.99293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	446.41
PM7_COSMO_Volue_cubic_ang	618.16
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-4.5315
PM7_Electronigativity_ev	4.5315
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	2.4695721286831027
OPENEYE_Name	[2-(7-hydroxy-2,2-dimethyl-chromene-8-carbonyl)-3-methoxy-5-methyl-6-(3-methylbut-2-enoxy)phenyl]methyl propanoate
SMILES	c1cc(c(c2c1C=CC(O2)(C)C)C(=O)c3c(c(c(cc3OC)C)OCC=C(C)C)COC(=O)CC)O
Canonical_SMILES	CCC(=O)OCc1c(OCC=C(C)C)c(C)cc(c1C(=O)c1c(O)ccc2c1OC(C)(C)C=C2)OC
InChI	1/C29H34O7/c1-8-23(31)35-16-20-24(22(33-7)15-18(4)27(20)34-14-12-17(2)3)26(32)25-21(30)10-9-19-11-13-29(5,6)36-28(19)25/h9-13,15,30H,8,14,16H2,1-7H3
InChI_3D	1S/C29H34O7/c1-8-23(31)35-16-20-24(22(33-7)15-18(4)27(20)34-14-12-17(2)3)26(32)25-21(30)10-9-19-11-13-29(5,6)36-28(19)25/h9-13,15,30H,8,14,16H2,1-7H3
AuxInfo	1/0/N:25,21,22,20,23,24,26,29,1,2,13,15,14,28,3,27,17,7,4,8,10,11,18,5,6,16,12,9,19,33,31,30,34,35,36,32/E:(2,3)(5,6)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;s5;d4s6;s2d6;s3d5;s7d8;s4;d13;;s5s6;d15;;s14;s7;s17;s17;s19;s19;;;s8;s15;s18s25;d16;d18;s9s19;s10;s11s26;s12s28;s18s27;s1;s2;s3;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s33;/rC:.868,-.4978,0;;-2.3835,4.1351,0;1.736,-.0012,0;-.6485,4.1383,0;.868,1.5138,0;-2.3853,5.1403,0;-.6503,5.1435,0;1.7374,1.0057,0;0,1.0057,0;-1.5151,3.6392,0;-1.5187,5.6496,0;2.6026,-.5032,0;3.4761,-.0036,0;-3.2557,8.3965,0;.8674,3.2638,0;-3.2575,9.3965,0;2.5983,6.0147,0;3.4774,1.0034,0;-3.2537,5.6362,0;-4.1244,9.8949,0;-2.3924,9.898,0;4.0803,2.6463,0;5.2002,.6961,0;4.3315,7.0127,0;-2.377,1.3876,0;.8663,6.0167,0;-2.3888,7.898,0;3.4649,6.5137,0;1.7332,3.7641,0;2.5972,5.0147,0;2.6052,1.5109,0;-.8675,1.5031,0;-1.5119,1.8892,0;-1.5218,7.3996,0;1.7329,6.5157,0;.8677,-.9978,0;-.4327,-.2506,0;-2.8157,3.8837,0;2.6012,-1.0032,0;3.9084,-.2548,0;-3.6883,8.1457,0;-3.5016,5.202,0;-3.0057,6.0704,0;-3.6879,5.8842,0;-4.3736,9.4615,0;-4.5579,10.1441,0;-3.8752,10.3284,0;-2.6432,10.3306,0;-2.1416,9.4655,0;-1.9598,10.1488,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;4.581,6.5794,0;4.082,7.446,0;4.7648,7.2622,0;-2.1263,.9551,0;-2.6278,1.8202,0;-2.8096,1.1369,0;1.1158,5.5834,0;.6168,6.45,0;-2.1396,8.3315,0;-2.638,7.4646,0;3.7144,6.0804,0;3.2154,6.947,0;-.869,2.0031,0;
Duplicates	CHEMBL5187043
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187043.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187043.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187043.sdf