CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188087 (102451)

Formula C₂₉H₂₈O₇

MW 488.54

InChIKey IIKLIRVROMFZGV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 6.0035

PSA 92.04

MR 138.759

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.92148

PM7_Total_Energy_ev -6006.20497

PM7_Electronic_Energy_ev -58165.55845

PM7_Dipole_Debye 2.97923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -0.782

PM7_COSMO_Area_square_ang 469.93

PM7_COSMO_Volue_cubic_ang 592.86

PM7_Electron_Affinity_ev 0.782

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 8.112

PM7_Global_Hardness_ev 4.056

PM7_Global_Softness_ev 0.2465483234714004

PM7_Chemical_Potential_ev -4.838

PM7_Electronigativity_ev 4.838

PM7_Back_Donation_Energy_ev -1.014

PM7_Electrophilicity_ev 2.8853851084812625

OPENEYE_Name [7-acetoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxo-8-phenyl-pyrano[3,2-g]chromen-5-yl] acetate

SMILES c1ccc(cc1)c2c(c(=O)c3c(o2)c(c4c(c3OC(=O)C)C=CC(O4)(C)C)CC=C(C)C)OC(=O)C

Canonical_SMILES CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc(c1ccccc1)c(c2=O)OC(=O)C)OC(=O)C)C

InChI 1/C29H28O7/c1-16(2)12-13-20-25-21(14-15-29(5,6)36-25)26(33-17(3)30)22-23(32)28(34-18(4)31)24(35-27(20)22)19-10-8-7-9-11-19/h7-12,14-15H,13H2,1-6H3

InChI_3D 1S/C29H28O7/c1-16(2)12-13-20-25-21(14-15-29(5,6)36-25)26(33-17(3)30)22-23(32)28(34-18(4)31)24(35-27(20)22)19-10-8-7-9-11-19/h7-12,14-15H,13H2,1-6H3

AuxInfo 1/0/N:23,24,25,26,27,28,1,2,3,4,5,18,29,13,14,19,20,21,6,9,7,8,16,15,10,12,11,17,22,31,32,30,35,36,33,34/E:(1,2)(5,6)(8,9)(10,11)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s9;s8d9;s7d8;s7;d13;s6;s8;d15s16;;d18;;;s14;s19;s19;s20;s21;s22;s22;s9s18;d16;d20;d21;s11s15;s10s22;s12s20;s17s21;s1;s2;s3;s4;s5;s13;s14;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;/rC:-2.6049,-2.5145,0;-2.6093,-1.5145,0;-1.7396,-3.0158,0;-1.7395,-1.0106,0;-.8698,-2.512,0;-.8653,-1.5068,0;3.4735,.0022,0;1.7358,0,0;2.6038,-1.5045,0;3.4738,-1.0059,0;1.7371,-1.0056,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;0,-1.0056,0;.8679,.5078,0;;2.6019,-3.5045,0;1.7354,-4.0037,0;3.4632,2.009,0;-.8704,1.4975,0;5.2158,-1.0053,0;.8698,-3.5029,0;1.7344,-5.0037,0;3.4605,3.009,0;-1.7378,1.995,0;6.9394,-.7023,0;5.8119,-2.6506,0;2.6028,-2.5045,0;.8679,1.5078,0;4.3306,1.5113,0;-.0058,2,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.5985,1.5067,0;-.8675,.4975,0;-3.0376,-2.7651,0;-3.043,-1.2657,0;-1.7396,-3.5158,0;-1.7416,-.5106,0;-.4372,-2.7626,0;4.3406,1.0093,0;5.6486,.2525,0;3.0347,-3.7549,0;1.1203,-3.0701,0;.6194,-3.9356,0;.4371,-3.2524,0;1.2344,-5.0032,0;2.2344,-5.0042,0;1.734,-5.5037,0;3.9605,3.0103,0;2.9605,3.0077,0;3.4592,3.509,0;-1.4891,2.4287,0;-1.9866,1.5612,0;-2.1716,2.2437,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;3.1028,-2.505,0;2.1028,-2.504,0;

Duplicates ChEBI188087

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188087.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188087.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188087.sdf

Formula	C₂₉H₂₈O₇
MW	488.54
InChIKey	IIKLIRVROMFZGV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	6.0035
PSA	92.04
MR	138.759
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.92148
PM7_Total_Energy_ev	-6006.20497
PM7_Electronic_Energy_ev	-58165.55845
PM7_Dipole_Debye	2.97923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-0.782
PM7_COSMO_Area_square_ang	469.93
PM7_COSMO_Volue_cubic_ang	592.86
PM7_Electron_Affinity_ev	0.782
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	8.112
PM7_Global_Hardness_ev	4.056
PM7_Global_Softness_ev	0.2465483234714004
PM7_Chemical_Potential_ev	-4.838
PM7_Electronigativity_ev	4.838
PM7_Back_Donation_Energy_ev	-1.014
PM7_Electrophilicity_ev	2.8853851084812625
OPENEYE_Name	[7-acetoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxo-8-phenyl-pyrano[3,2-g]chromen-5-yl] acetate
SMILES	c1ccc(cc1)c2c(c(=O)c3c(o2)c(c4c(c3OC(=O)C)C=CC(O4)(C)C)CC=C(C)C)OC(=O)C
Canonical_SMILES	CC(=CCc1c2OC(C)(C)C=Cc2c(c2c1oc(c1ccccc1)c(c2=O)OC(=O)C)OC(=O)C)C
InChI	1/C29H28O7/c1-16(2)12-13-20-25-21(14-15-29(5,6)36-25)26(33-17(3)30)22-23(32)28(34-18(4)31)24(35-27(20)22)19-10-8-7-9-11-19/h7-12,14-15H,13H2,1-6H3
InChI_3D	1S/C29H28O7/c1-16(2)12-13-20-25-21(14-15-29(5,6)36-25)26(33-17(3)30)22-23(32)28(34-18(4)31)24(35-27(20)22)19-10-8-7-9-11-19/h7-12,14-15H,13H2,1-6H3
AuxInfo	1/0/N:23,24,25,26,27,28,1,2,3,4,5,18,29,13,14,19,20,21,6,9,7,8,16,15,10,12,11,17,22,31,32,30,35,36,33,34/E:(1,2)(5,6)(8,9)(10,11)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;d7s9;s8d9;s7d8;s7;d13;s6;s8;d15s16;;d18;;;s14;s19;s19;s20;s21;s22;s22;s9s18;d16;d20;d21;s11s15;s10s22;s12s20;s17s21;s1;s2;s3;s4;s5;s13;s14;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;/rC:-2.6049,-2.5145,0;-2.6093,-1.5145,0;-1.7396,-3.0158,0;-1.7395,-1.0106,0;-.8698,-2.512,0;-.8653,-1.5068,0;3.4735,.0022,0;1.7358,0,0;2.6038,-1.5045,0;3.4738,-1.0059,0;1.7371,-1.0056,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;0,-1.0056,0;.8679,.5078,0;;2.6019,-3.5045,0;1.7354,-4.0037,0;3.4632,2.009,0;-.8704,1.4975,0;5.2158,-1.0053,0;.8698,-3.5029,0;1.7344,-5.0037,0;3.4605,3.009,0;-1.7378,1.995,0;6.9394,-.7023,0;5.8119,-2.6506,0;2.6028,-2.5045,0;.8679,1.5078,0;4.3306,1.5113,0;-.0058,2,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.5985,1.5067,0;-.8675,.4975,0;-3.0376,-2.7651,0;-3.043,-1.2657,0;-1.7396,-3.5158,0;-1.7416,-.5106,0;-.4372,-2.7626,0;4.3406,1.0093,0;5.6486,.2525,0;3.0347,-3.7549,0;1.1203,-3.0701,0;.6194,-3.9356,0;.4371,-3.2524,0;1.2344,-5.0032,0;2.2344,-5.0042,0;1.734,-5.5037,0;3.9605,3.0103,0;2.9605,3.0077,0;3.4592,3.509,0;-1.4891,2.4287,0;-1.9866,1.5612,0;-2.1716,2.2437,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;3.1028,-2.505,0;2.1028,-2.504,0;
Duplicates	ChEBI188087
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188087.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188087.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188087.sdf