CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194510 (107706)

Formula C₁₉H₂₆O₄

MW 318.41

InChIKey QPLXYEHYTUWHNG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.7912

PSA 55.76

MR 90.5948

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.38238

PM7_Total_Energy_ev -3864.68848

PM7_Electronic_Energy_ev -29548.6885

PM7_Dipole_Debye 2.77417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 364.6

PM7_COSMO_Volue_cubic_ang 413.36

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 7.778

PM7_Global_Hardness_ev 3.889

PM7_Global_Softness_ev 0.2571355104139882

PM7_Chemical_Potential_ev -4.712

PM7_Electronigativity_ev 4.712

PM7_Back_Donation_Energy_ev -0.97225

PM7_Electrophilicity_ev 2.8545826690665983

OPENEYE_Name (2~{R})-2-[(1~{E},3~{E})-2-(hydroxymethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienoxy]-4-methyl-2~{H}-furan-5-one

SMILES C1=C(C(=O)OC1OC=C(C=CC2=C(CCCC2(C)C)C)CO)C

Canonical_SMILES OC/C(=C/O[C@@H]1OC(=O)C(=C1)C)/C=C/C1=C(C)CCCC1(C)C

InChI 1/C19H26O4/c1-13-6-5-9-19(3,4)16(13)8-7-15(11-20)12-22-17-10-14(2)18(21)23-17/h7-8,10,12,17,20H,5-6,9,11H2,1-4H3

InChI_3D 1S/C19H26O4/c1-13-6-5-9-19(3,4)16(13)8-7-15(11-20)12-22-17-10-14(2)18(21)23-17/h7-8,10,12,17,20H,5-6,9,11H2,1-4H3/b8-7+,15-12+/t17-/m1/s1

AuxInfo 1/0/N:16,15,17,18,11,10,7,6,12,1,19,8,4,2,9,3,13,5,14,22,20,23,21/E:(3,4)/rA:49cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;w6;;s7w8;s4;s10;s11;s1;s3s12;s2;s4;s14;s14;s9;d5;s5s13;s19;s8s13;s1;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;/rC:;-1.0015,0,0;4.8146,3.5451,0;5.3149,2.6792,0;-1.308,.9518,0;3.8146,3.5461,0;3.3136,2.6807,0;1.8127,1.8162,0;2.3136,2.6817,0;6.3149,2.6738,0;6.8197,3.5431,0;6.3245,4.4177,0;.3118,.9518,0;5.3194,4.4143,0;-1.5903,-.8082,0;4.4361,1.1659,0;4.3798,4.7569,0;5.6208,6.1382,0;1.8146,3.5483,0;-2.2592,1.2604,0;-.5007,1.5426,0;1.3155,4.4148,0;.8127,1.8173,0;.2934,-.4049,0;3.565,3.9794,0;3.5632,2.2474,0;2.0623,1.3829,0;6.7842,2.5012,0;6.2259,2.1818,0;7.2048,3.862,0;7.2013,3.22,0;6.2379,4.9102,0;6.7951,4.5866,0;.7682,.7476,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-1.8848,-1.2124,0;4.8685,.9148,0;4.0037,1.417,0;4.185,.7335,0;4.2086,4.2871,0;4.5511,5.2266,0;3.9101,4.9281,0;6.1133,6.0521,0;5.1283,6.2243,0;5.7069,6.6307,0;2.2478,3.7978,0;1.3813,3.2987,0;1.5659,4.8476,0;

Duplicates ChEBI194510

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194510.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194510.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194510.sdf

Formula	C₁₉H₂₆O₄
MW	318.41
InChIKey	QPLXYEHYTUWHNG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.7912
PSA	55.76
MR	90.5948
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.38238
PM7_Total_Energy_ev	-3864.68848
PM7_Electronic_Energy_ev	-29548.6885
PM7_Dipole_Debye	2.77417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	364.6
PM7_COSMO_Volue_cubic_ang	413.36
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	7.778
PM7_Global_Hardness_ev	3.889
PM7_Global_Softness_ev	0.2571355104139882
PM7_Chemical_Potential_ev	-4.712
PM7_Electronigativity_ev	4.712
PM7_Back_Donation_Energy_ev	-0.97225
PM7_Electrophilicity_ev	2.8545826690665983
OPENEYE_Name	(2~{R})-2-[(1~{E},3~{E})-2-(hydroxymethyl)-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienoxy]-4-methyl-2~{H}-furan-5-one
SMILES	C1=C(C(=O)OC1OC=C(C=CC2=C(CCCC2(C)C)C)CO)C
Canonical_SMILES	OC/C(=C/O[C@@H]1OC(=O)C(=C1)C)/C=C/C1=C(C)CCCC1(C)C
InChI	1/C19H26O4/c1-13-6-5-9-19(3,4)16(13)8-7-15(11-20)12-22-17-10-14(2)18(21)23-17/h7-8,10,12,17,20H,5-6,9,11H2,1-4H3
InChI_3D	1S/C19H26O4/c1-13-6-5-9-19(3,4)16(13)8-7-15(11-20)12-22-17-10-14(2)18(21)23-17/h7-8,10,12,17,20H,5-6,9,11H2,1-4H3/b8-7+,15-12+/t17-/m1/s1
AuxInfo	1/0/N:16,15,17,18,11,10,7,6,12,1,19,8,4,2,9,3,13,5,14,22,20,23,21/E:(3,4)/rA:49cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;w6;;s7w8;s4;s10;s11;s1;s3s12;s2;s4;s14;s14;s9;d5;s5s13;s19;s8s13;s1;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s22;/rC:;-1.0015,0,0;4.8146,3.5451,0;5.3149,2.6792,0;-1.308,.9518,0;3.8146,3.5461,0;3.3136,2.6807,0;1.8127,1.8162,0;2.3136,2.6817,0;6.3149,2.6738,0;6.8197,3.5431,0;6.3245,4.4177,0;.3118,.9518,0;5.3194,4.4143,0;-1.5903,-.8082,0;4.4361,1.1659,0;4.3798,4.7569,0;5.6208,6.1382,0;1.8146,3.5483,0;-2.2592,1.2604,0;-.5007,1.5426,0;1.3155,4.4148,0;.8127,1.8173,0;.2934,-.4049,0;3.565,3.9794,0;3.5632,2.2474,0;2.0623,1.3829,0;6.7842,2.5012,0;6.2259,2.1818,0;7.2048,3.862,0;7.2013,3.22,0;6.2379,4.9102,0;6.7951,4.5866,0;.7682,.7476,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-1.8848,-1.2124,0;4.8685,.9148,0;4.0037,1.417,0;4.185,.7335,0;4.2086,4.2871,0;4.5511,5.2266,0;3.9101,4.9281,0;6.1133,6.0521,0;5.1283,6.2243,0;5.7069,6.6307,0;2.2478,3.7978,0;1.3813,3.2987,0;1.5659,4.8476,0;
Duplicates	ChEBI194510
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194510.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194510.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194510.sdf