CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186143 (100699)

Formula C₃₀H₃₆O₄

MW 460.61

InChIKey YAPAFDNQABLIIN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.35

logP 7.2256

PSA 77.76

MR 143.478

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.23569

PM7_Total_Energy_ev -5351.91924

PM7_Electronic_Energy_ev -48362.03794

PM7_Dipole_Debye 3.76084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 528.34

PM7_COSMO_Volue_cubic_ang 607.22

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 8.184

PM7_Global_Hardness_ev 4.092

PM7_Global_Softness_ev 0.24437927663734116

PM7_Chemical_Potential_ev -4.905

PM7_Electronigativity_ev 4.905

PM7_Back_Donation_Energy_ev -1.023

PM7_Electrophilicity_ev 2.9397635630498535

OPENEYE_Name (~{E})-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-en-1-one

SMILES c1cc(c(c(c1C(=O)C=Cc2cc(c(c(c2)CC=C(C)C)O)CC=C(C)C)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1cc(CC=C(C)C)c(c(c1)CC=C(C)C)O)C

InChI 1/C30H36O4/c1-19(2)7-11-23-17-22(18-24(29(23)33)12-8-20(3)4)10-15-27(31)26-14-16-28(32)25(30(26)34)13-9-21(5)6/h7-10,14-18,32-34H,11-13H2,1-6H3

InChI_3D 1S/C30H36O4/c1-19(2)7-11-23-17-22(18-24(29(23)33)12-8-20(3)4)10-15-27(31)26-14-16-28(32)25(30(26)34)13-9-21(5)6/h7-10,14-18,32-34H,11-13H2,1-6H3/b15-10+

AuxInfo 1/0/N:22,23,24,25,26,27,15,16,17,13,28,29,30,1,14,2,3,4,19,20,21,6,7,8,9,5,18,10,12,11,31,32,34,33/E:(1,2,3,4)(5,6)(7,8)(11,12)(17,18)(19,20)(23,24)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3s4;s3;d4;;s2d9;d5s9;d7s8;s6;w13;;;;s5s14;d15;d16;d17;s19;s19;s20;s20;s21;s21;s7s15;s8s16;s9s17;d18;s10;s11;s12;s1;s2;s3;s4;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s32;s33;s34;/rC:-.8675,.4975,0;;-1.7424,4.9976,0;-3.4774,4.9925,0;-.8675,1.5027,0;-2.6084,4.4976,0;-1.7453,6.0028,0;-3.4803,5.9977,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.6143,6.508,0;-2.6054,3.4976,0;-1.7379,3.0001,0;-.0133,7.0028,0;-5.2182,6.9875,0;2.6025,2.4976,0;-1.735,2.0001,0;-.0133,8.0028,0;-6.0813,6.4824,0;3.467,1.995,0;.8527,8.5028,0;-.8793,8.5028,0;-6.9503,6.9773,0;-6.0754,5.4824,0;4.3345,2.4925,0;3.4641,.995,0;-.8793,6.5028,0;-4.3493,6.4926,0;1.735,2.0001,0;-2.5995,1.4976,0;1.7328,-.0038,0;0,3.0104,0;-2.6173,7.508,0;-1.3001,.2469,0;0,-.5,0;-1.309,4.7483,0;-3.9093,4.7406,0;-3.0377,3.2463,0;-1.3057,3.2514,0;.4197,6.7528,0;-5.2212,7.4875,0;2.604,2.9976,0;1.1027,8.0698,0;.6027,8.9358,0;1.2858,8.7528,0;-.6293,8.9358,0;-1.1293,8.0698,0;-1.3123,8.7528,0;-6.7028,7.4117,0;-7.1977,6.5428,0;-7.3847,7.2247,0;-6.5754,5.4794,0;-5.5754,5.4853,0;-6.0725,4.9824,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;-.6293,6.0698,0;-1.1293,6.9358,0;-4.1018,6.9271,0;-4.5967,6.0581,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;.433,3.2604,0;-2.185,7.7592,0;

Duplicates ChEBI186143

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186143.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186143.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186143.sdf

Formula	C₃₀H₃₆O₄
MW	460.61
InChIKey	YAPAFDNQABLIIN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.35
logP	7.2256
PSA	77.76
MR	143.478
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.23569
PM7_Total_Energy_ev	-5351.91924
PM7_Electronic_Energy_ev	-48362.03794
PM7_Dipole_Debye	3.76084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	528.34
PM7_COSMO_Volue_cubic_ang	607.22
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	8.184
PM7_Global_Hardness_ev	4.092
PM7_Global_Softness_ev	0.24437927663734116
PM7_Chemical_Potential_ev	-4.905
PM7_Electronigativity_ev	4.905
PM7_Back_Donation_Energy_ev	-1.023
PM7_Electrophilicity_ev	2.9397635630498535
OPENEYE_Name	(~{E})-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
SMILES	c1cc(c(c(c1C(=O)C=Cc2cc(c(c(c2)CC=C(C)C)O)CC=C(C)C)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1cc(CC=C(C)C)c(c(c1)CC=C(C)C)O)C
InChI	1/C30H36O4/c1-19(2)7-11-23-17-22(18-24(29(23)33)12-8-20(3)4)10-15-27(31)26-14-16-28(32)25(30(26)34)13-9-21(5)6/h7-10,14-18,32-34H,11-13H2,1-6H3
InChI_3D	1S/C30H36O4/c1-19(2)7-11-23-17-22(18-24(29(23)33)12-8-20(3)4)10-15-27(31)26-14-16-28(32)25(30(26)34)13-9-21(5)6/h7-10,14-18,32-34H,11-13H2,1-6H3/b15-10+
AuxInfo	1/0/N:22,23,24,25,26,27,15,16,17,13,28,29,30,1,14,2,3,4,19,20,21,6,7,8,9,5,18,10,12,11,31,32,34,33/E:(1,2,3,4)(5,6)(7,8)(11,12)(17,18)(19,20)(23,24)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3s4;s3;d4;;s2d9;d5s9;d7s8;s6;w13;;;;s5s14;d15;d16;d17;s19;s19;s20;s20;s21;s21;s7s15;s8s16;s9s17;d18;s10;s11;s12;s1;s2;s3;s4;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s32;s33;s34;/rC:-.8675,.4975,0;;-1.7424,4.9976,0;-3.4774,4.9925,0;-.8675,1.5027,0;-2.6084,4.4976,0;-1.7453,6.0028,0;-3.4803,5.9977,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.6143,6.508,0;-2.6054,3.4976,0;-1.7379,3.0001,0;-.0133,7.0028,0;-5.2182,6.9875,0;2.6025,2.4976,0;-1.735,2.0001,0;-.0133,8.0028,0;-6.0813,6.4824,0;3.467,1.995,0;.8527,8.5028,0;-.8793,8.5028,0;-6.9503,6.9773,0;-6.0754,5.4824,0;4.3345,2.4925,0;3.4641,.995,0;-.8793,6.5028,0;-4.3493,6.4926,0;1.735,2.0001,0;-2.5995,1.4976,0;1.7328,-.0038,0;0,3.0104,0;-2.6173,7.508,0;-1.3001,.2469,0;0,-.5,0;-1.309,4.7483,0;-3.9093,4.7406,0;-3.0377,3.2463,0;-1.3057,3.2514,0;.4197,6.7528,0;-5.2212,7.4875,0;2.604,2.9976,0;1.1027,8.0698,0;.6027,8.9358,0;1.2858,8.7528,0;-.6293,8.9358,0;-1.1293,8.0698,0;-1.3123,8.7528,0;-6.7028,7.4117,0;-7.1977,6.5428,0;-7.3847,7.2247,0;-6.5754,5.4794,0;-5.5754,5.4853,0;-6.0725,4.9824,0;4.0858,2.9262,0;4.5833,2.0587,0;4.7683,2.7412,0;3.9641,.9936,0;2.9641,.9965,0;3.4626,.495,0;-.6293,6.0698,0;-1.1293,6.9358,0;-4.1018,6.9271,0;-4.5967,6.0581,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1662,.2456,0;.433,3.2604,0;-2.185,7.7592,0;
Duplicates	ChEBI186143
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186143.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186143.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186143.sdf