CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181528_s0 (97051)

Formula C₂₀H₃₂O₄

MW 336.47

InChIKey KQTYDMMVMJEHAN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 3.9529

PSA 55.76

MR 98.3258

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.50118

PM7_Total_Energy_ev -4069.64183

PM7_Electronic_Energy_ev -34943.74047

PM7_Dipole_Debye 3.77603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.57

PM7_LUMO_Energy_ev 0.58

PM7_COSMO_Area_square_ang 374.13

PM7_COSMO_Volue_cubic_ang 466.8

PM7_Electron_Affinity_ev -0.58

PM7_Ionization_Energy_ev 9.57

PM7_Energy_Gap_ev 10.15

PM7_Global_Hardness_ev 5.075

PM7_Global_Softness_ev 0.19704433497536947

PM7_Chemical_Potential_ev -4.495

PM7_Electronigativity_ev 4.495

PM7_Back_Donation_Energy_ev -1.26875

PM7_Electrophilicity_ev 1.9906428571428572

OPENEYE_Name [(2~{Z},6~{S})-6-hydroxy-2,6-dimethyl-octa-2,7-dienyl] (2~{R})-2-[(2~{S},5~{R})-5-methyl-5-vinyl-tetrahydrofuran-2-yl]propanoate

SMILES C=CC1(CCC(O1)C(C(=O)OCC(=CCCC(C=C)(C)O)C)C)C

Canonical_SMILES C=C[C@](CC/C=C(COC(=O)[C@@H]([C@@H]1CC[C@](O1)(C)C=C)C)/C)(O)C

InChI 1/C20H32O4/c1-7-19(5,22)12-9-10-15(3)14-23-18(21)16(4)17-11-13-20(6,8-2)24-17/h7-8,10,16-17,22H,1-2,9,11-14H2,3-6H3

InChI_3D 1S/C20H32O4/c1-7-19(5,22)12-9-10-15(3)14-23-18(21)16(4)17-11-13-20(6,8-2)24-17/h7-8,10,16-17,22H,1-2,9,11-14H2,3-6H3/b15-10-/t16-,17+,19-,20+/m1/s1

AuxInfo 1/0/N:2,1,12,14,15,13,4,3,16,5,8,18,9,17,6,19,10,7,20,11,21,23,24,22/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;w5;;;s8;s8;s3s9;s6;s11;;;s5;s6;s16;s7s10s14;s4s15s18;d7;s10s11;s20;s7s17;s1;s1;s2;s2;s3;s4;s5;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;/rC:1.6908,3.333,0;-6.1744,-.8161,0;2.1899,2.4664,0;-6.0693,.1783,0;-5.1131,3.1926,0;-4.1187,3.0875,0;-2.3118,1.1548,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.5304,3.8961,0;2.2261,.5435,0;-2.8194,-.1652,0;-7.4662,-.0421,0;-5.7014,2.3839,0;-3.7125,2.1737,0;-6.2897,1.5753,0;-1.9056,.241,0;-6.8779,.7666,0;-1.7235,1.9634,0;.5008,1.5426,0;-7.6866,1.3549,0;-3.3063,1.2599,0;1.9413,3.7657,0;1.1908,3.3335,0;-5.7701,-1.1103,0;-6.6313,-1.0192,0;2.6899,2.4659,0;-5.6124,.3814,0;-5.3162,3.6495,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;-3.9347,4.1903,0;-3.1261,3.602,0;-3.2362,4.3005,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;-2.6163,-.6221,0;-3.0225,.2917,0;-3.2763,-.3683,0;-7.0619,-.3362,0;-7.8705,.2521,0;-7.7603,-.4464,0;-5.2971,2.0898,0;-6.1057,2.6781,0;-3.2556,2.3768,0;-4.1694,1.9706,0;-5.8853,1.2811,0;-6.694,1.8694,0;-1.7025,-.2159,0;-8.1435,1.1518,0;

Duplicates ChEBI181528_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181528_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181528_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181528_s0.sdf

Formula	C₂₀H₃₂O₄
MW	336.47
InChIKey	KQTYDMMVMJEHAN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	3.9529
PSA	55.76
MR	98.3258
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.50118
PM7_Total_Energy_ev	-4069.64183
PM7_Electronic_Energy_ev	-34943.74047
PM7_Dipole_Debye	3.77603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.57
PM7_LUMO_Energy_ev	0.58
PM7_COSMO_Area_square_ang	374.13
PM7_COSMO_Volue_cubic_ang	466.8
PM7_Electron_Affinity_ev	-0.58
PM7_Ionization_Energy_ev	9.57
PM7_Energy_Gap_ev	10.15
PM7_Global_Hardness_ev	5.075
PM7_Global_Softness_ev	0.19704433497536947
PM7_Chemical_Potential_ev	-4.495
PM7_Electronigativity_ev	4.495
PM7_Back_Donation_Energy_ev	-1.26875
PM7_Electrophilicity_ev	1.9906428571428572
OPENEYE_Name	[(2~{Z},6~{S})-6-hydroxy-2,6-dimethyl-octa-2,7-dienyl] (2~{R})-2-[(2~{S},5~{R})-5-methyl-5-vinyl-tetrahydrofuran-2-yl]propanoate
SMILES	C=CC1(CCC(O1)C(C(=O)OCC(=CCCC(C=C)(C)O)C)C)C
Canonical_SMILES	C=C[C@](CC/C=C(COC(=O)[C@@H]([C@@H]1CC[C@](O1)(C)C=C)C)/C)(O)C
InChI	1/C20H32O4/c1-7-19(5,22)12-9-10-15(3)14-23-18(21)16(4)17-11-13-20(6,8-2)24-17/h7-8,10,16-17,22H,1-2,9,11-14H2,3-6H3
InChI_3D	1S/C20H32O4/c1-7-19(5,22)12-9-10-15(3)14-23-18(21)16(4)17-11-13-20(6,8-2)24-17/h7-8,10,16-17,22H,1-2,9,11-14H2,3-6H3/b15-10-/t16-,17+,19-,20+/m1/s1
AuxInfo	1/0/N:2,1,12,14,15,13,4,3,16,5,8,18,9,17,6,19,10,7,20,11,21,23,24,22/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;w5;;;s8;s8;s3s9;s6;s11;;;s5;s6;s16;s7s10s14;s4s15s18;d7;s10s11;s20;s7s17;s1;s1;s2;s2;s3;s4;s5;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s23;/rC:1.6908,3.333,0;-6.1744,-.8161,0;2.1899,2.4664,0;-6.0693,.1783,0;-5.1131,3.1926,0;-4.1187,3.0875,0;-2.3118,1.1548,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.5304,3.8961,0;2.2261,.5435,0;-2.8194,-.1652,0;-7.4662,-.0421,0;-5.7014,2.3839,0;-3.7125,2.1737,0;-6.2897,1.5753,0;-1.9056,.241,0;-6.8779,.7666,0;-1.7235,1.9634,0;.5008,1.5426,0;-7.6866,1.3549,0;-3.3063,1.2599,0;1.9413,3.7657,0;1.1908,3.3335,0;-5.7701,-1.1103,0;-6.6313,-1.0192,0;2.6899,2.4659,0;-5.6124,.3814,0;-5.3162,3.6495,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.5571,1.3845,0;-3.9347,4.1903,0;-3.1261,3.602,0;-3.2362,4.3005,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;-2.6163,-.6221,0;-3.0225,.2917,0;-3.2763,-.3683,0;-7.0619,-.3362,0;-7.8705,.2521,0;-7.7603,-.4464,0;-5.2971,2.0898,0;-6.1057,2.6781,0;-3.2556,2.3768,0;-4.1694,1.9706,0;-5.8853,1.2811,0;-6.694,1.8694,0;-1.7025,-.2159,0;-8.1435,1.1518,0;
Duplicates	ChEBI181528_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181528_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181528_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181528_s0.sdf