CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2671 (751)

Formula C₂₄H₃₀O₄

MW 382.5

InChIKey BRIROITVQMZRGP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 6.1659

PSA 70.67

MR 117.372

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.53237

PM7_Total_Energy_ev -4533.86804

PM7_Electronic_Energy_ev -40967.86326

PM7_Dipole_Debye 4.27264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 374.17

PM7_COSMO_Volue_cubic_ang 516.01

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 8.142

PM7_Global_Hardness_ev 4.071

PM7_Global_Softness_ev 0.24563989191844757

PM7_Chemical_Potential_ev -4.933

PM7_Electronigativity_ev 4.933

PM7_Back_Donation_Energy_ev -1.01775

PM7_Electrophilicity_ev 2.9887606239253253

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

SMILES c1cc(cc2c1c(c(c(=O)o2)CC=C(C)CCC=C(C)CCC=C(C)C)O)O

Canonical_SMILES C/C(=CCc1c(=O)oc2c(c1O)ccc(c2)O)/CC/C=C(/CCC=C(C)C)C

InChI 1/C24H30O4/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-13-21-23(26)20-14-12-19(25)15-22(20)28-24(21)27/h7,9,11-12,14-15,25-26H,5-6,8,10,13H2,1-4H3

InChI_3D 1S/C24H30O4/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-13-21-23(26)20-14-12-19(25)15-22(20)28-24(21)27/h7,9,11-12,14-15,25-26H,5-6,8,10,13H2,1-4H3/b17-9+,18-11+

AuxInfo 1/0/N:17,18,19,16,21,22,11,24,12,23,10,2,20,1,3,14,15,13,6,4,8,5,7,9,27,28,25,26/E:(1,2)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;;;w10;d11;w12;s13;s14;s14;s15;s8s10;s11;s12;s13s22;s15s21;d9;s5s9;s6;s7;s1;s2;s3;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.2055,-1.0082,0;6.0621,-4.5105,0;8.6669,-2.0175,0;6.0728,-.5105,0;5.1974,-4.0082,0;8.6642,-3.0175,0;6.0755,.4895,0;4.3301,-4.5059,0;5.2001,-3.0082,0;9.5289,-3.5198,0;4.3408,-.5059,0;6.9295,-4.0128,0;7.8022,-1.5152,0;6.9375,-1.0129,0;7.7969,-3.5152,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;2.5999,-1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;5.2041,-1.5082,0;6.0608,-5.0105,0;9.1006,-1.7686,0;5.5755,.4908,0;6.5755,.4881,0;6.0768,.9894,0;4.5789,-4.9396,0;4.0812,-4.0722,0;3.8964,-4.7547,0;4.7001,-3.0069,0;5.7001,-3.0096,0;5.2015,-2.5082,0;9.7801,-3.0875,0;9.2777,-3.9521,0;9.9612,-3.771,0;4.0896,-.9383,0;4.5919,-.0736,0;6.6807,-3.5792,0;7.1783,-4.4465,0;7.551,-1.9475,0;8.0534,-1.0828,0;7.1887,-.5805,0;6.6864,-1.4452,0;8.0457,-3.9488,0;7.548,-3.0815,0;-1.2998,1.2518,0;3.0322,-1.7544,0;

Duplicates ChEBI2671

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2671.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2671.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2671.sdf

Formula	C₂₄H₃₀O₄
MW	382.5
InChIKey	BRIROITVQMZRGP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	6.1659
PSA	70.67
MR	117.372
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.53237
PM7_Total_Energy_ev	-4533.86804
PM7_Electronic_Energy_ev	-40967.86326
PM7_Dipole_Debye	4.27264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	374.17
PM7_COSMO_Volue_cubic_ang	516.01
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	8.142
PM7_Global_Hardness_ev	4.071
PM7_Global_Softness_ev	0.24563989191844757
PM7_Chemical_Potential_ev	-4.933
PM7_Electronigativity_ev	4.933
PM7_Back_Donation_Energy_ev	-1.01775
PM7_Electrophilicity_ev	2.9887606239253253
OPENEYE_Name	4,7-dihydroxy-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one
SMILES	c1cc(cc2c1c(c(c(=O)o2)CC=C(C)CCC=C(C)CCC=C(C)C)O)O
Canonical_SMILES	C/C(=CCc1c(=O)oc2c(c1O)ccc(c2)O)/CC/C=C(/CCC=C(C)C)C
InChI	1/C24H30O4/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-13-21-23(26)20-14-12-19(25)15-22(20)28-24(21)27/h7,9,11-12,14-15,25-26H,5-6,8,10,13H2,1-4H3
InChI_3D	1S/C24H30O4/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-13-21-23(26)20-14-12-19(25)15-22(20)28-24(21)27/h7,9,11-12,14-15,25-26H,5-6,8,10,13H2,1-4H3/b17-9+,18-11+
AuxInfo	1/0/N:17,18,19,16,21,22,11,24,12,23,10,2,20,1,3,14,15,13,6,4,8,5,7,9,27,28,25,26/E:(1,2)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;d7;s8;;;;w10;d11;w12;s13;s14;s14;s15;s8s10;s11;s12;s13s22;s15s21;d9;s5s9;s6;s7;s1;s2;s3;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.2055,-1.0082,0;6.0621,-4.5105,0;8.6669,-2.0175,0;6.0728,-.5105,0;5.1974,-4.0082,0;8.6642,-3.0175,0;6.0755,.4895,0;4.3301,-4.5059,0;5.2001,-3.0082,0;9.5289,-3.5198,0;4.3408,-.5059,0;6.9295,-4.0128,0;7.8022,-1.5152,0;6.9375,-1.0129,0;7.7969,-3.5152,0;4.3446,1.5014,0;2.6052,1.5109,0;-.8675,1.5031,0;2.5999,-1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;5.2041,-1.5082,0;6.0608,-5.0105,0;9.1006,-1.7686,0;5.5755,.4908,0;6.5755,.4881,0;6.0768,.9894,0;4.5789,-4.9396,0;4.0812,-4.0722,0;3.8964,-4.7547,0;4.7001,-3.0069,0;5.7001,-3.0096,0;5.2015,-2.5082,0;9.7801,-3.0875,0;9.2777,-3.9521,0;9.9612,-3.771,0;4.0896,-.9383,0;4.5919,-.0736,0;6.6807,-3.5792,0;7.1783,-4.4465,0;7.551,-1.9475,0;8.0534,-1.0828,0;7.1887,-.5805,0;6.6864,-1.4452,0;8.0457,-3.9488,0;7.548,-3.0815,0;-1.2998,1.2518,0;3.0322,-1.7544,0;
Duplicates	ChEBI2671
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2671.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2671.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2671.sdf