CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6118 (2695)

Formula C₂₅H₃₀O₄

MW 394.51

InChIKey QXHVECWDOBLWPW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 5.8871

PSA 69.92

MR 118.589

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.12518

PM7_Total_Energy_ev -4656.92038

PM7_Electronic_Energy_ev -41332.43659

PM7_Dipole_Debye 1.05554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.815

PM7_LUMO_Energy_ev -0.045

PM7_COSMO_Area_square_ang 425.96

PM7_COSMO_Volue_cubic_ang 510.4

PM7_Electron_Affinity_ev 0.045

PM7_Ionization_Energy_ev 8.815

PM7_Energy_Gap_ev 8.77

PM7_Global_Hardness_ev 4.385

PM7_Global_Softness_ev 0.22805017103762829

PM7_Chemical_Potential_ev -4.43

PM7_Electronigativity_ev 4.43

PM7_Back_Donation_Energy_ev -1.09625

PM7_Electrophilicity_ev 2.2377309007981756

OPENEYE_Name 4-[(2~{S})-7-hydroxychroman-2-yl]-3,6-bis(3-methylbut-2-enyl)benzene-1,2-diol

SMILES c1cc(cc2c1CCC(O2)c3cc(c(c(c3CC=C(C)C)O)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1c(cc(c(c1O)O)CC=C(C)C)[C@@H]1CCc2c(O1)cc(cc2)O)C

InChI 1/C25H30O4/c1-15(2)5-7-18-13-21(20(11-6-16(3)4)25(28)24(18)27)22-12-9-17-8-10-19(26)14-23(17)29-22/h5-6,8,10,13-14,22,26-28H,7,9,11-12H2,1-4H3

InChI_3D 1S/C25H30O4/c1-15(2)5-7-18-13-21(20(11-6-16(3)4)25(28)24(18)27)22-12-9-17-8-10-19(26)14-23(17)29-22/h5-6,8,10,13-14,22,26-28H,7,9,11-12H2,1-4H3/t22-/m0/s1

AuxInfo 1/0/N:20,21,22,23,13,14,24,1,17,2,25,18,3,4,15,16,5,7,10,8,6,19,9,11,12,27,28,29,26/E:(1,2)(3,4)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s3;s6;s4d5;s2d4;d7;d8s11;;;d13;d14;s5;s17;s6s18;s15;s15;s16;s16;s7s13;s8s14;s9s19;s10;s11;s12;s1;s2;s3;s4;s13;s14;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s27;s28;s29;/rC:.868,-.4978,0;;3.4407,3.415,0;.868,1.5138,0;1.736,-.0012,0;4.0803,2.6463,0;3.7812,4.3553,0;5.0705,2.8196,0;1.7374,1.0057,0;0,1.0057,0;4.7713,4.5286,0;5.421,3.7616,0;2.4953,5.8871,0;6.8293,.7056,0;2.8371,6.8268,0;6.4834,-.2327,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.1941,7.5927,0;3.8218,7.0007,0;7.123,-1.0014,0;5.4979,-.4022,0;3.1382,5.1212,0;6.1898,1.4743,0;2.6052,1.5109,0;-.8675,1.5031,0;5.1117,5.4689,0;6.406,3.9341,0;.8677,-.9978,0;-.4327,-.2506,0;2.9482,3.3288,0;.8678,2.0138,0;2.0029,5.8001,0;7.3221,.7904,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;1.8112,7.2713,0;2.5771,7.9142,0;1.8726,7.9757,0;3.7349,7.4931,0;3.9088,6.5083,0;4.3142,7.0876,0;7.5073,-.6816,0;6.7386,-1.3212,0;7.4428,-1.3857,0;5.5826,-.895,0;5.4131,.0906,0;5.0051,-.487,0;3.5212,5.4426,0;2.7553,4.7997,0;6.5741,1.7941,0;5.8054,1.1545,0;-1.2998,1.2518,0;5.604,5.5565,0;6.7269,3.5507,0;

Duplicates ChEBI6118

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6118.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6118.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6118.sdf

Formula	C₂₅H₃₀O₄
MW	394.51
InChIKey	QXHVECWDOBLWPW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	5.8871
PSA	69.92
MR	118.589
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.12518
PM7_Total_Energy_ev	-4656.92038
PM7_Electronic_Energy_ev	-41332.43659
PM7_Dipole_Debye	1.05554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.815
PM7_LUMO_Energy_ev	-0.045
PM7_COSMO_Area_square_ang	425.96
PM7_COSMO_Volue_cubic_ang	510.4
PM7_Electron_Affinity_ev	0.045
PM7_Ionization_Energy_ev	8.815
PM7_Energy_Gap_ev	8.77
PM7_Global_Hardness_ev	4.385
PM7_Global_Softness_ev	0.22805017103762829
PM7_Chemical_Potential_ev	-4.43
PM7_Electronigativity_ev	4.43
PM7_Back_Donation_Energy_ev	-1.09625
PM7_Electrophilicity_ev	2.2377309007981756
OPENEYE_Name	4-[(2~{S})-7-hydroxychroman-2-yl]-3,6-bis(3-methylbut-2-enyl)benzene-1,2-diol
SMILES	c1cc(cc2c1CCC(O2)c3cc(c(c(c3CC=C(C)C)O)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1c(cc(c(c1O)O)CC=C(C)C)[C@@H]1CCc2c(O1)cc(cc2)O)C
InChI	1/C25H30O4/c1-15(2)5-7-18-13-21(20(11-6-16(3)4)25(28)24(18)27)22-12-9-17-8-10-19(26)14-23(17)29-22/h5-6,8,10,13-14,22,26-28H,7,9,11-12H2,1-4H3
InChI_3D	1S/C25H30O4/c1-15(2)5-7-18-13-21(20(11-6-16(3)4)25(28)24(18)27)22-12-9-17-8-10-19(26)14-23(17)29-22/h5-6,8,10,13-14,22,26-28H,7,9,11-12H2,1-4H3/t22-/m0/s1
AuxInfo	1/0/N:20,21,22,23,13,14,24,1,17,2,25,18,3,4,15,16,5,7,10,8,6,19,9,11,12,27,28,29,26/E:(1,2)(3,4)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s3;s6;s4d5;s2d4;d7;d8s11;;;d13;d14;s5;s17;s6s18;s15;s15;s16;s16;s7s13;s8s14;s9s19;s10;s11;s12;s1;s2;s3;s4;s13;s14;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s27;s28;s29;/rC:.868,-.4978,0;;3.4407,3.415,0;.868,1.5138,0;1.736,-.0012,0;4.0803,2.6463,0;3.7812,4.3553,0;5.0705,2.8196,0;1.7374,1.0057,0;0,1.0057,0;4.7713,4.5286,0;5.421,3.7616,0;2.4953,5.8871,0;6.8293,.7056,0;2.8371,6.8268,0;6.4834,-.2327,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.1941,7.5927,0;3.8218,7.0007,0;7.123,-1.0014,0;5.4979,-.4022,0;3.1382,5.1212,0;6.1898,1.4743,0;2.6052,1.5109,0;-.8675,1.5031,0;5.1117,5.4689,0;6.406,3.9341,0;.8677,-.9978,0;-.4327,-.2506,0;2.9482,3.3288,0;.8678,2.0138,0;2.0029,5.8001,0;7.3221,.7904,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;1.8112,7.2713,0;2.5771,7.9142,0;1.8726,7.9757,0;3.7349,7.4931,0;3.9088,6.5083,0;4.3142,7.0876,0;7.5073,-.6816,0;6.7386,-1.3212,0;7.4428,-1.3857,0;5.5826,-.895,0;5.4131,.0906,0;5.0051,-.487,0;3.5212,5.4426,0;2.7553,4.7997,0;6.5741,1.7941,0;5.8054,1.1545,0;-1.2998,1.2518,0;5.604,5.5565,0;6.7269,3.5507,0;
Duplicates	ChEBI6118
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6118.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6118.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6118.sdf