CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183125_s0 (97981)

Formula C₂₅H₂₆O₃

MW 374.48

InChIKey VBTDTADYYPMGAF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.2

logP 6.086

PSA 35.53

MR 113.343

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.04095

PM7_Total_Energy_ev -4307.23035

PM7_Electronic_Energy_ev -37939.95554

PM7_Dipole_Debye 2.84308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -0.37

PM7_COSMO_Area_square_ang 392.15

PM7_COSMO_Volue_cubic_ang 478.44

PM7_Electron_Affinity_ev 0.37

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 8.361

PM7_Global_Hardness_ev 4.1805

PM7_Global_Softness_ev 0.2392058366224136

PM7_Chemical_Potential_ev -4.5505

PM7_Electronigativity_ev 4.5505

PM7_Back_Donation_Energy_ev -1.045125

PM7_Electrophilicity_ev 2.4766236395168044

OPENEYE_Name (8~{R})-2,2-dimethyl-10-(3-methylbut-2-enyl)-8-phenyl-7,8-dihydropyrano[3,2-g]chromen-6-one

SMILES c1ccc(cc1)C2CC(=O)c3cc4c(c(c3O2)CC=C(C)C)OC(C=C4)(C)C

Canonical_SMILES CC(=CCc1c2O[C@H](CC(=O)c2cc2c1OC(C)(C)C=C2)c1ccccc1)C

InChI 1/C25H26O3/c1-16(2)10-11-19-23-18(12-13-25(3,4)28-23)14-20-21(26)15-22(27-24(19)20)17-8-6-5-7-9-17/h5-10,12-14,22H,11,15H2,1-4H3

InChI_3D 1S/C25H26O3/c1-16(2)10-11-19-23-18(12-13-25(3,4)28-23)14-20-21(26)15-22(27-24(19)20)17-8-6-5-7-9-17/h5-10,12-14,22H,11,15H2,1-4H3/t22-/m1/s1

AuxInfo 1/0/N:21,22,23,24,1,2,3,4,5,16,25,13,14,6,18,17,9,7,10,8,15,19,11,12,20,26,27,28/E:(1,2)(3,4)(6,7)(8,9)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;d4s5;;s7d10;d8s10;s7;d13;s8;;d16;s15;s9s18;s14;s17;s17;s20;s20;s10s16;d15;s12s19;s11s20;s1;s2;s3;s4;s5;s6;s13;s14;s16;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;/rC:1.0259,-3.8384,0;.0408,-3.6662,0;1.672,-3.0752,0;-.3016,-2.7211,0;1.3296,-2.1301,0;-2.6142,.5039,0;-3.4796,-.0028,0;-1.7419,-.0006,0;.341,-1.9483,0;-2.6116,-1.5073,0;-3.4783,-1.0084,0;-1.7416,-1.0087,0;-4.3475,.505,0;-5.2154,-.0028,0;-.8739,.5065,0;-2.6142,-4.2573,0;-3.4807,-4.7565,0;;.0004,-1.0081,0;-5.2154,-1.0084,0;-4.3463,-4.2557,0;-3.4817,-5.7565,0;-5.8108,-2.654,0;-6.9391,-.7061,0;-2.6133,-3.2573,0;-.8756,1.5065,0;-.8732,-1.5097,0;-4.3475,-1.5062,0;1.1962,-4.3085,0;-.2806,-4.0492,0;2.1642,-3.1634,0;-.7941,-2.635,0;1.6527,-1.7485,0;-2.6155,1.0039,0;-4.3475,1.005,0;-5.6491,.2459,0;-2.1814,-4.5077,0;.1715,.4697,0;.4924,-.087,0;.4928,-.9215,0;-4.0959,-3.8229,0;-4.5967,-4.6884,0;-4.779,-4.0052,0;-3.9817,-5.756,0;-2.9817,-5.7569,0;-3.4821,-6.2565,0;-5.3407,-2.8241,0;-6.281,-2.4839,0;-5.9809,-3.1242,0;-7.0255,-1.1986,0;-6.8527,-.2137,0;-7.4316,-.6198,0;-2.1133,-3.2578,0;-3.1133,-3.2568,0;

Duplicates ChEBI183125_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183125_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183125_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183125_s0.sdf

Formula	C₂₅H₂₆O₃
MW	374.48
InChIKey	VBTDTADYYPMGAF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.2
logP	6.086
PSA	35.53
MR	113.343
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.04095
PM7_Total_Energy_ev	-4307.23035
PM7_Electronic_Energy_ev	-37939.95554
PM7_Dipole_Debye	2.84308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-0.37
PM7_COSMO_Area_square_ang	392.15
PM7_COSMO_Volue_cubic_ang	478.44
PM7_Electron_Affinity_ev	0.37
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	8.361
PM7_Global_Hardness_ev	4.1805
PM7_Global_Softness_ev	0.2392058366224136
PM7_Chemical_Potential_ev	-4.5505
PM7_Electronigativity_ev	4.5505
PM7_Back_Donation_Energy_ev	-1.045125
PM7_Electrophilicity_ev	2.4766236395168044
OPENEYE_Name	(8~{R})-2,2-dimethyl-10-(3-methylbut-2-enyl)-8-phenyl-7,8-dihydropyrano[3,2-g]chromen-6-one
SMILES	c1ccc(cc1)C2CC(=O)c3cc4c(c(c3O2)CC=C(C)C)OC(C=C4)(C)C
Canonical_SMILES	CC(=CCc1c2O[C@H](CC(=O)c2cc2c1OC(C)(C)C=C2)c1ccccc1)C
InChI	1/C25H26O3/c1-16(2)10-11-19-23-18(12-13-25(3,4)28-23)14-20-21(26)15-22(27-24(19)20)17-8-6-5-7-9-17/h5-10,12-14,22H,11,15H2,1-4H3
InChI_3D	1S/C25H26O3/c1-16(2)10-11-19-23-18(12-13-25(3,4)28-23)14-20-21(26)15-22(27-24(19)20)17-8-6-5-7-9-17/h5-10,12-14,22H,11,15H2,1-4H3/t22-/m1/s1
AuxInfo	1/0/N:21,22,23,24,1,2,3,4,5,16,25,13,14,6,18,17,9,7,10,8,15,19,11,12,20,26,27,28/E:(1,2)(3,4)(6,7)(8,9)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;s6;d4s5;;s7d10;d8s10;s7;d13;s8;;d16;s15;s9s18;s14;s17;s17;s20;s20;s10s16;d15;s12s19;s11s20;s1;s2;s3;s4;s5;s6;s13;s14;s16;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;/rC:1.0259,-3.8384,0;.0408,-3.6662,0;1.672,-3.0752,0;-.3016,-2.7211,0;1.3296,-2.1301,0;-2.6142,.5039,0;-3.4796,-.0028,0;-1.7419,-.0006,0;.341,-1.9483,0;-2.6116,-1.5073,0;-3.4783,-1.0084,0;-1.7416,-1.0087,0;-4.3475,.505,0;-5.2154,-.0028,0;-.8739,.5065,0;-2.6142,-4.2573,0;-3.4807,-4.7565,0;;.0004,-1.0081,0;-5.2154,-1.0084,0;-4.3463,-4.2557,0;-3.4817,-5.7565,0;-5.8108,-2.654,0;-6.9391,-.7061,0;-2.6133,-3.2573,0;-.8756,1.5065,0;-.8732,-1.5097,0;-4.3475,-1.5062,0;1.1962,-4.3085,0;-.2806,-4.0492,0;2.1642,-3.1634,0;-.7941,-2.635,0;1.6527,-1.7485,0;-2.6155,1.0039,0;-4.3475,1.005,0;-5.6491,.2459,0;-2.1814,-4.5077,0;.1715,.4697,0;.4924,-.087,0;.4928,-.9215,0;-4.0959,-3.8229,0;-4.5967,-4.6884,0;-4.779,-4.0052,0;-3.9817,-5.756,0;-2.9817,-5.7569,0;-3.4821,-6.2565,0;-5.3407,-2.8241,0;-6.281,-2.4839,0;-5.9809,-3.1242,0;-7.0255,-1.1986,0;-6.8527,-.2137,0;-7.4316,-.6198,0;-2.1133,-3.2578,0;-3.1133,-3.2568,0;
Duplicates	ChEBI183125_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183125_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183125_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183125_s0.sdf