CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6521 (2873)

Formula C₂₇H₂₈O₆

MW 448.51

InChIKey CCYKXDPVYWRNMH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.71

logP 5.8757

PSA 78.13

MR 130.768

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.11076

PM7_Total_Energy_ev -5464.83775

PM7_Electronic_Energy_ev -49504.92327

PM7_Dipole_Debye 5.82846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.9

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 451.04

PM7_COSMO_Volue_cubic_ang 540.77

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 8.9

PM7_Energy_Gap_ev 8.148

PM7_Global_Hardness_ev 4.074

PM7_Global_Softness_ev 0.24545900834560627

PM7_Chemical_Potential_ev -4.826

PM7_Electronigativity_ev 4.826

PM7_Back_Donation_Energy_ev -1.0185

PM7_Electrophilicity_ev 2.858404025527737

OPENEYE_Name 6-hydroxy-5-methoxy-7-(4-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one

SMILES c1cc(ccc1c2c(c3c(c(c4c(c3OC)C=CC(O4)(C)C)CC=C(C)C)oc2=O)O)OC

Canonical_SMILES COc1c2C=CC(Oc2c(c2c1c(O)c(c1ccc(cc1)OC)c(=O)o2)CC=C(C)C)(C)C

InChI 1/C27H28O6/c1-15(2)7-12-18-23-19(13-14-27(3,4)33-23)24(31-6)21-22(28)20(26(29)32-25(18)21)16-8-10-17(30-5)11-9-16/h7-11,13-14,28H,12H2,1-6H3

InChI_3D 1S/C27H28O6/c1-15(2)7-12-18-23-19(13-14-27(3,4)33-23)24(31-6)21-22(28)20(26(29)32-25(18)21)16-8-10-17(30-5)11-9-16/h7-11,13-14,28H,12H2,1-6H3

AuxInfo 1/0/N:21,22,23,24,25,26,18,1,2,3,4,27,13,14,19,5,11,8,6,15,7,16,9,12,10,17,20,31,28,32,33,29,30/E:(1,2)(3,4)(8,9)(10,11)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s8;s7d8;s3d4;s6d7;s6;d13;s5;s7d15;s15;;d18;s14;s19;s19;s20;s20;;;s8s18;d17;s10s17;s9s20;s16;s11s25;s12s26;s1;s2;s3;s4;s13;s14;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;/rC:-1.7306,-.0075,0;-.8675,1.4975,0;-2.6026,.4925,0;-1.7394,1.9976,0;-.8675,.4975,0;3.4735,.0022,0;1.7358,0,0;2.6038,-1.5045,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-2.6114,1.4977,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;;.8679,.5078,0;0,-1.0056,0;2.6019,-3.5045,0;1.7354,-4.0037,0;5.2158,-1.0053,0;1.7344,-5.0037,0;.8698,-3.5029,0;6.9394,-.7023,0;5.8119,-2.6506,0;-4.3435,1.4926,0;3.4612,2.759,0;2.6028,-2.5045,0;-.8653,-1.5068,0;.8679,-1.5034,0;4.3422,-1.5069,0;.8679,1.5078,0;-3.4789,1.9951,0;2.5965,2.2567,0;-1.7284,-.5075,0;-.4348,1.7481,0;-3.0341,.24,0;-1.7394,2.4976,0;4.3406,1.0093,0;5.6486,.2525,0;3.0347,-3.7549,0;2.2344,-5.0042,0;1.2344,-5.0032,0;1.734,-5.5037,0;.6194,-3.9356,0;1.1203,-3.0701,0;.4371,-3.2524,0;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;-4.0922,1.0604,0;-4.5947,1.9249,0;-4.7758,1.2414,0;3.7124,2.3267,0;3.2101,3.1913,0;3.8936,3.0102,0;3.1028,-2.505,0;2.1028,-2.504,0;1.3009,1.7578,0;

Duplicates ChEBI6521

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6521.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6521.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6521.sdf

Formula	C₂₇H₂₈O₆
MW	448.51
InChIKey	CCYKXDPVYWRNMH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.71
logP	5.8757
PSA	78.13
MR	130.768
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.11076
PM7_Total_Energy_ev	-5464.83775
PM7_Electronic_Energy_ev	-49504.92327
PM7_Dipole_Debye	5.82846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.9
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	451.04
PM7_COSMO_Volue_cubic_ang	540.77
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	8.9
PM7_Energy_Gap_ev	8.148
PM7_Global_Hardness_ev	4.074
PM7_Global_Softness_ev	0.24545900834560627
PM7_Chemical_Potential_ev	-4.826
PM7_Electronigativity_ev	4.826
PM7_Back_Donation_Energy_ev	-1.0185
PM7_Electrophilicity_ev	2.858404025527737
OPENEYE_Name	6-hydroxy-5-methoxy-7-(4-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one
SMILES	c1cc(ccc1c2c(c3c(c(c4c(c3OC)C=CC(O4)(C)C)CC=C(C)C)oc2=O)O)OC
Canonical_SMILES	COc1c2C=CC(Oc2c(c2c1c(O)c(c1ccc(cc1)OC)c(=O)o2)CC=C(C)C)(C)C
InChI	1/C27H28O6/c1-15(2)7-12-18-23-19(13-14-27(3,4)33-23)24(31-6)21-22(28)20(26(29)32-25(18)21)16-8-10-17(30-5)11-9-16/h7-11,13-14,28H,12H2,1-6H3
InChI_3D	1S/C27H28O6/c1-15(2)7-12-18-23-19(13-14-27(3,4)33-23)24(31-6)21-22(28)20(26(29)32-25(18)21)16-8-10-17(30-5)11-9-16/h7-11,13-14,28H,12H2,1-6H3
AuxInfo	1/0/N:21,22,23,24,25,26,18,1,2,3,4,27,13,14,19,5,11,8,6,15,7,16,9,12,10,17,20,31,28,32,33,29,30/E:(1,2)(3,4)(8,9)(10,11)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;;d6s8;s7d8;s3d4;s6d7;s6;d13;s5;s7d15;s15;;d18;s14;s19;s19;s20;s20;;;s8s18;d17;s10s17;s9s20;s16;s11s25;s12s26;s1;s2;s3;s4;s13;s14;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;/rC:-1.7306,-.0075,0;-.8675,1.4975,0;-2.6026,.4925,0;-1.7394,1.9976,0;-.8675,.4975,0;3.4735,.0022,0;1.7358,0,0;2.6038,-1.5045,0;3.4738,-1.0059,0;1.7371,-1.0056,0;-2.6114,1.4977,0;2.6012,.5067,0;4.3415,.5093,0;5.2154,.0028,0;;.8679,.5078,0;0,-1.0056,0;2.6019,-3.5045,0;1.7354,-4.0037,0;5.2158,-1.0053,0;1.7344,-5.0037,0;.8698,-3.5029,0;6.9394,-.7023,0;5.8119,-2.6506,0;-4.3435,1.4926,0;3.4612,2.759,0;2.6028,-2.5045,0;-.8653,-1.5068,0;.8679,-1.5034,0;4.3422,-1.5069,0;.8679,1.5078,0;-3.4789,1.9951,0;2.5965,2.2567,0;-1.7284,-.5075,0;-.4348,1.7481,0;-3.0341,.24,0;-1.7394,2.4976,0;4.3406,1.0093,0;5.6486,.2525,0;3.0347,-3.7549,0;2.2344,-5.0042,0;1.2344,-5.0032,0;1.734,-5.5037,0;.6194,-3.9356,0;1.1203,-3.0701,0;.4371,-3.2524,0;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;-4.0922,1.0604,0;-4.5947,1.9249,0;-4.7758,1.2414,0;3.7124,2.3267,0;3.2101,3.1913,0;3.8936,3.0102,0;3.1028,-2.505,0;2.1028,-2.504,0;1.3009,1.7578,0;
Duplicates	ChEBI6521
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6521.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6521.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6521.sdf