CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI636 (154)

Formula C₂₄H₂₆O₆

MW 410.47

InChIKey JUHXHWKPHWGZKL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 4.9783

PSA 89.13

MR 118.051

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.09118

PM7_Total_Energy_ev -5070.51809

PM7_Electronic_Energy_ev -44541.40377

PM7_Dipole_Debye 3.53502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.753

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 403.92

PM7_COSMO_Volue_cubic_ang 484.88

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 8.753

PM7_Energy_Gap_ev 8.264

PM7_Global_Hardness_ev 4.132

PM7_Global_Softness_ev 0.2420135527589545

PM7_Chemical_Potential_ev -4.621

PM7_Electronigativity_ev 4.621

PM7_Back_Donation_Energy_ev -1.033

PM7_Electrophilicity_ev 2.583935261374637

OPENEYE_Name 5,9-dihydroxy-10-methoxy-2,2-dimethyl-11-(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthen-12-one

SMILES c1c2c(c(c(c1O)OC)CC=C(C)C)c(=O)c3c(o2)cc(c4c3OC(CC4)(C)C)O

Canonical_SMILES COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c2c1OC(C)(C)CC2)O

InChI 1/C24H26O6/c1-12(2)6-7-14-19-17(11-16(26)22(14)28-5)29-18-10-15(25)13-8-9-24(3,4)30-23(13)20(18)21(19)27/h6,10-11,25-26H,7-9H2,1-5H3

InChI_3D 1S/C24H26O6/c1-12(2)6-7-14-19-17(11-16(26)22(14)28-5)29-18-10-15(25)13-8-9-24(3,4)30-23(13)20(18)21(19)27/h6,10-11,25-26H,7-9H2,1-5H3

AuxInfo 1/0/N:19,20,21,22,23,14,24,16,17,2,1,15,5,6,10,11,7,8,3,4,13,12,9,18,28,29,25,30,26,27/E:(1,2)(3,4)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d3;d1s3;d2s4;d4s5;s2d5;s1;s6d11;s3s4;;d14;s5;s16;s17;s15;s15;s18;s18;;s6s14;d13;s7s8;s9s18;s10;s11;s12s23;s1;s2;s14;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;/rC:-5.2449,-2.9996,0;-1.771,-3.0096,0;-4.3742,-1.4914,0;-2.6308,-1.4988,0;-.8877,-1.5106,0;-5.2449,-.9818,0;-4.3785,-2.5002,0;-2.6355,-2.5051,0;-1.7617,-.9968,0;-.8964,-2.5132,0;-6.1156,-2.5002,0;-6.1156,-1.4914,0;-3.5031,-.9878,0;-5.2449,1.0182,0;-6.1109,1.5182,0;-.0106,-1.0132,0;;-.874,.5136,0;-6.9769,1.0182,0;-6.1109,2.5182,0;-1.5098,1.2855,0;.2621,1.8447,0;-8.4983,-1.1235,0;-5.2449,.0182,0;-3.5002,.0122,0;-3.5117,-3.0056,0;-1.7588,.0143,0;-.0344,-3.0201,0;-6.9809,-3.0014,0;-7.6337,-.6209,0;-5.2444,-3.4996,0;-1.774,-3.5096,0;-4.8119,1.2682,0;.4826,-.9311,0;.1563,-1.4845,0;.175,.4684,0;.4916,-.0915,0;-7.2269,1.4512,0;-6.7269,.5852,0;-7.41,.7682,0;-6.6109,2.5182,0;-5.6109,2.5182,0;-6.1109,3.0182,0;-1.1238,1.6034,0;-1.8957,.9676,0;-1.8277,1.6714,0;-.1182,2.1693,0;.5867,2.225,0;.6424,1.5201,0;-8.247,-1.5557,0;-8.7495,-.6912,0;-8.9305,-1.3747,0;-4.7449,.0182,0;-5.7449,.0182,0;.4006,-2.7736,0;-6.9802,-3.5014,0;

Duplicates ChEBI636

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI636.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI636.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI636.sdf

Formula	C₂₄H₂₆O₆
MW	410.47
InChIKey	JUHXHWKPHWGZKL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	4.9783
PSA	89.13
MR	118.051
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.09118
PM7_Total_Energy_ev	-5070.51809
PM7_Electronic_Energy_ev	-44541.40377
PM7_Dipole_Debye	3.53502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.753
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	403.92
PM7_COSMO_Volue_cubic_ang	484.88
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	8.753
PM7_Energy_Gap_ev	8.264
PM7_Global_Hardness_ev	4.132
PM7_Global_Softness_ev	0.2420135527589545
PM7_Chemical_Potential_ev	-4.621
PM7_Electronigativity_ev	4.621
PM7_Back_Donation_Energy_ev	-1.033
PM7_Electrophilicity_ev	2.583935261374637
OPENEYE_Name	5,9-dihydroxy-10-methoxy-2,2-dimethyl-11-(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthen-12-one
SMILES	c1c2c(c(c(c1O)OC)CC=C(C)C)c(=O)c3c(o2)cc(c4c3OC(CC4)(C)C)O
Canonical_SMILES	COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c2c1OC(C)(C)CC2)O
InChI	1/C24H26O6/c1-12(2)6-7-14-19-17(11-16(26)22(14)28-5)29-18-10-15(25)13-8-9-24(3,4)30-23(13)20(18)21(19)27/h6,10-11,25-26H,7-9H2,1-5H3
InChI_3D	1S/C24H26O6/c1-12(2)6-7-14-19-17(11-16(26)22(14)28-5)29-18-10-15(25)13-8-9-24(3,4)30-23(13)20(18)21(19)27/h6,10-11,25-26H,7-9H2,1-5H3
AuxInfo	1/0/N:19,20,21,22,23,14,24,16,17,2,1,15,5,6,10,11,7,8,3,4,13,12,9,18,28,29,25,30,26,27/E:(1,2)(3,4)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d3;d1s3;d2s4;d4s5;s2d5;s1;s6d11;s3s4;;d14;s5;s16;s17;s15;s15;s18;s18;;s6s14;d13;s7s8;s9s18;s10;s11;s12s23;s1;s2;s14;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;/rC:-5.2449,-2.9996,0;-1.771,-3.0096,0;-4.3742,-1.4914,0;-2.6308,-1.4988,0;-.8877,-1.5106,0;-5.2449,-.9818,0;-4.3785,-2.5002,0;-2.6355,-2.5051,0;-1.7617,-.9968,0;-.8964,-2.5132,0;-6.1156,-2.5002,0;-6.1156,-1.4914,0;-3.5031,-.9878,0;-5.2449,1.0182,0;-6.1109,1.5182,0;-.0106,-1.0132,0;;-.874,.5136,0;-6.9769,1.0182,0;-6.1109,2.5182,0;-1.5098,1.2855,0;.2621,1.8447,0;-8.4983,-1.1235,0;-5.2449,.0182,0;-3.5002,.0122,0;-3.5117,-3.0056,0;-1.7588,.0143,0;-.0344,-3.0201,0;-6.9809,-3.0014,0;-7.6337,-.6209,0;-5.2444,-3.4996,0;-1.774,-3.5096,0;-4.8119,1.2682,0;.4826,-.9311,0;.1563,-1.4845,0;.175,.4684,0;.4916,-.0915,0;-7.2269,1.4512,0;-6.7269,.5852,0;-7.41,.7682,0;-6.6109,2.5182,0;-5.6109,2.5182,0;-6.1109,3.0182,0;-1.1238,1.6034,0;-1.8957,.9676,0;-1.8277,1.6714,0;-.1182,2.1693,0;.5867,2.225,0;.6424,1.5201,0;-8.247,-1.5557,0;-8.7495,-.6912,0;-8.9305,-1.3747,0;-4.7449,.0182,0;-5.7449,.0182,0;.4006,-2.7736,0;-6.9802,-3.5014,0;
Duplicates	ChEBI636
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI636.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI636.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/ChEBI636.sdf