CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186041 (100610)

Formula C₃₀H₃₄O₆

MW 490.6

InChIKey KVTGJUFKNDYOTO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 7.2441

PSA 111.13

MR 146.854

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.89194

PM7_Total_Energy_ev -5915.44422

PM7_Electronic_Energy_ev -60363.87609

PM7_Dipole_Debye 5.9478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.876

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 445.25

PM7_COSMO_Volue_cubic_ang 630.54

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 8.876

PM7_Energy_Gap_ev 8.072

PM7_Global_Hardness_ev 4.036

PM7_Global_Softness_ev 0.24777006937561943

PM7_Chemical_Potential_ev -4.84

PM7_Electronigativity_ev 4.84

PM7_Back_Donation_Energy_ev -1.009

PM7_Electrophilicity_ev 2.902081268582755

OPENEYE_Name 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-4-one

SMILES c1cc(cc(c1c2cc(=O)c3c(o2)c(c(cc3O)O)CC=C(C)CCC=C(C)CCC=C(C)C)O)O

Canonical_SMILES C/C(=CCc1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1O)O)O)/CC/C=C(/CCC=C(C)C)C

InChI 1/C30H34O6/c1-18(2)7-5-8-19(3)9-6-10-20(4)11-13-23-25(33)16-26(34)29-27(35)17-28(36-30(23)29)22-14-12-21(31)15-24(22)32/h7,9,11-12,14-17,31-34H,5-6,8,10,13H2,1-4H3

InChI_3D 1S/C30H34O6/c1-18(2)7-5-8-19(3)9-6-10-20(4)11-13-23-25(33)16-26(34)29-27(35)17-28(36-30(23)29)22-14-12-21(31)15-24(22)32/h7,9,11-12,14-17,31-34H,5-6,8,10,13H2,1-4H3/b19-9+,20-11+

AuxInfo 1/0/N:23,24,25,22,27,28,17,30,18,29,16,2,26,1,3,4,13,20,21,19,9,5,7,10,12,11,15,14,6,8,33,34,36,35,31,32/E:(1,2)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d6s7;s2d3;s3d5;d4s6;s4d7;;s5d13;s6s13;;;;w16;d17;w18;s19;s20;s20;s21;s7s16;s17;s18;s19s28;s21s27;d15;s8s14;s9;s10;s11;s12;s1;s2;s3;s4;s13;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s33;s34;s35;s36;/rC:4.344,2.5066,0;5.2112,3.0046,0;6.0796,1.5024,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.079,2.5076,0;5.2124,.9942,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8673,3.5138,0;.8648,10.5138,0;0,7.0135,0;.0011,4.0135,0;-.0014,11.0135,0;.8659,7.5138,0;-.8648,3.5132,0;-.8672,10.5132,0;-.0017,12.0135,0;1.7321,7.0141,0;.8676,2.5138,0;.8652,9.5138,0;.0004,6.0135,0;.0007,5.0135,0;.8655,8.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.944,3.0094,0;5.213,-.0058,0;.8675,-1.4978,0;-.8675,1.5031,0;3.9112,2.7569,0;5.2109,3.5046,0;6.5135,1.254,0;-.4327,-.2506,0;3.9084,-.2548,0;1.3002,3.764,0;1.2978,10.764,0;-.4331,7.2633,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.6171,10.0803,0;-1.1174,10.9461,0;-1.3001,10.263,0;-.5017,12.0133,0;.4983,12.0137,0;-.0019,12.5135,0;1.4822,6.581,0;1.9819,7.4472,0;2.1652,6.7643,0;1.3676,2.514,0;.3676,2.5136,0;.3652,9.5136,0;1.3652,9.514,0;.5004,6.0137,0;-.4996,6.0133,0;-.4993,5.0133,0;.5007,5.0137,0;1.3655,8.514,0;.3655,8.5136,0;7.3775,2.7603,0;5.6462,-.2555,0;1.3004,-1.748,0;-.869,2.0031,0;

Duplicates ChEBI186041

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186041.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186041.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186041.sdf

Formula	C₃₀H₃₄O₆
MW	490.6
InChIKey	KVTGJUFKNDYOTO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	7.2441
PSA	111.13
MR	146.854
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.89194
PM7_Total_Energy_ev	-5915.44422
PM7_Electronic_Energy_ev	-60363.87609
PM7_Dipole_Debye	5.9478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.876
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	445.25
PM7_COSMO_Volue_cubic_ang	630.54
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	8.876
PM7_Energy_Gap_ev	8.072
PM7_Global_Hardness_ev	4.036
PM7_Global_Softness_ev	0.24777006937561943
PM7_Chemical_Potential_ev	-4.84
PM7_Electronigativity_ev	4.84
PM7_Back_Donation_Energy_ev	-1.009
PM7_Electrophilicity_ev	2.902081268582755
OPENEYE_Name	2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-4-one
SMILES	c1cc(cc(c1c2cc(=O)c3c(o2)c(c(cc3O)O)CC=C(C)CCC=C(C)CCC=C(C)C)O)O
Canonical_SMILES	C/C(=CCc1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1O)O)O)/CC/C=C(/CCC=C(C)C)C
InChI	1/C30H34O6/c1-18(2)7-5-8-19(3)9-6-10-20(4)11-13-23-25(33)16-26(34)29-27(35)17-28(36-30(23)29)22-14-12-21(31)15-24(22)32/h7,9,11-12,14-17,31-34H,5-6,8,10,13H2,1-4H3
InChI_3D	1S/C30H34O6/c1-18(2)7-5-8-19(3)9-6-10-20(4)11-13-23-25(33)16-26(34)29-27(35)17-28(36-30(23)29)22-14-12-21(31)15-24(22)32/h7,9,11-12,14-17,31-34H,5-6,8,10,13H2,1-4H3/b19-9+,20-11+
AuxInfo	1/0/N:23,24,25,22,27,28,17,30,18,29,16,2,26,1,3,4,13,20,21,19,9,5,7,10,12,11,15,14,6,8,33,34,36,35,31,32/E:(1,2)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;;d6s7;s2d3;s3d5;d4s6;s4d7;;s5d13;s6s13;;;;w16;d17;w18;s19;s20;s20;s21;s7s16;s17;s18;s19s28;s21s27;d15;s8s14;s9;s10;s11;s12;s1;s2;s3;s4;s13;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s33;s34;s35;s36;/rC:4.344,2.5066,0;5.2112,3.0046,0;6.0796,1.5024,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.079,2.5076,0;5.2124,.9942,0;.868,-.4978,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;.8673,3.5138,0;.8648,10.5138,0;0,7.0135,0;.0011,4.0135,0;-.0014,11.0135,0;.8659,7.5138,0;-.8648,3.5132,0;-.8672,10.5132,0;-.0017,12.0135,0;1.7321,7.0141,0;.8676,2.5138,0;.8652,9.5138,0;.0004,6.0135,0;.0007,5.0135,0;.8655,8.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.944,3.0094,0;5.213,-.0058,0;.8675,-1.4978,0;-.8675,1.5031,0;3.9112,2.7569,0;5.2109,3.5046,0;6.5135,1.254,0;-.4327,-.2506,0;3.9084,-.2548,0;1.3002,3.764,0;1.2978,10.764,0;-.4331,7.2633,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.6171,10.0803,0;-1.1174,10.9461,0;-1.3001,10.263,0;-.5017,12.0133,0;.4983,12.0137,0;-.0019,12.5135,0;1.4822,6.581,0;1.9819,7.4472,0;2.1652,6.7643,0;1.3676,2.514,0;.3676,2.5136,0;.3652,9.5136,0;1.3652,9.514,0;.5004,6.0137,0;-.4996,6.0133,0;-.4993,5.0133,0;.5007,5.0137,0;1.3655,8.514,0;.3655,8.5136,0;7.3775,2.7603,0;5.6462,-.2555,0;1.3004,-1.748,0;-.869,2.0031,0;
Duplicates	ChEBI186041
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186041.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186041.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186041.sdf