CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8343 (3737)

Formula C₂₀H₃₂O₄

MW 336.47

InChIKey XNVGNPVDYXWYIA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 2.6278

PSA 77.76

MR 96.2434

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.48926

PM7_Total_Energy_ev -4069.33475

PM7_Electronic_Energy_ev -35043.01106

PM7_Dipole_Debye 5.45561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.3

PM7_LUMO_Energy_ev 0.806

PM7_COSMO_Area_square_ang 361.39

PM7_COSMO_Volue_cubic_ang 446.59

PM7_Electron_Affinity_ev -0.806

PM7_Ionization_Energy_ev 9.3

PM7_Energy_Gap_ev 10.106

PM7_Global_Hardness_ev 5.053

PM7_Global_Softness_ev 0.19790223629527012

PM7_Chemical_Potential_ev -4.247

PM7_Electronigativity_ev 4.247

PM7_Back_Donation_Energy_ev -1.26325

PM7_Electrophilicity_ev 1.784782208588957

OPENEYE_Name (1~{R},2~{R},3~{a}~{S},8~{a}~{R})-1-[(~{Z})-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1-(hydroxymethyl)-2,5-dimethyl-2,3,4,7,8,8~{a}-hexahydroazulene-3~{a}-carbaldehyde

SMILES C1=C(CC2(CC(C(C2CC1)(CCC(=CCO)CO)CO)C)C=O)C

Canonical_SMILES OC/C=C(/CC[C@@]1(CO)[C@H](C)C[C@]2([C@@H]1CCC=C(C2)C)C=O)CO

InChI 1/C20H32O4/c1-15-4-3-5-18-19(10-15,13-23)11-16(2)20(18,14-24)8-6-17(12-22)7-9-21/h4,7,13,16,18,21-22,24H,3,5-6,8-12,14H2,1-2H3

InChI_3D 1S/C20H32O4/c1-15-4-3-5-18-19(10-15,13-23)11-16(2)20(18,14-24)8-6-17(12-22)7-9-21/h4,7,13,16,18,21-22,24H,3,5-6,8-12,14H2,1-2H3/b17-7-/t16-,18+,19+,20-/m1/s1

AuxInfo 1/0/N:14,15,6,1,8,17,3,19,16,7,9,18,4,20,2,11,5,10,12,13,22,23,21,24/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w3;s1;s2;s6;;s8;s9;s4s7s9s10;s10s11;s2;s11;s3;s5;s5;s13s17;s13;d4;s16;s18;s20;s1;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s24;/rC:;.434,-.9043,0;2.2412,5.0532,0;1.2978,-.0587,0;1.6495,4.247,0;.4318,.9084,0;1.4131,-1.1217,0;1.4123,1.1345,0;3.15,-.8066,0;2.2003,.5077,0;3.7428,.0008,0;2.1989,-.4923,0;3.1582,.8139,0;-.1877,-1.6876,0;5.0374,-1.1767,0;1.8389,5.9687,0;2.0518,3.3315,0;.6555,4.3564,0;2.4541,2.416,0;4.678,1.6815,0;.4717,-.6224,0;1.4366,6.8842,0;-.3385,4.4657,0;5.5465,2.1772,0;-.5,-.0009,0;2.7382,4.9985,0;1.2602,.4398,0;-.0561,1.0176,0;.4302,1.4084,0;1.8051,-1.4321,0;1.1983,-1.5732,0;1.1945,1.5846,0;1.8027,1.4469,0;3.5818,-1.0588,0;2.9443,-1.2623,0;2.6039,.2126,0;4.116,.3335,0;-.5793,-1.3767,0;.2039,-1.9984,0;-.4986,-2.0792,0;4.701,-1.5466,0;5.3739,-.8068,0;5.4073,-1.5131,0;1.3811,5.7675,0;2.2966,6.1699,0;2.5096,3.5327,0;1.5941,3.1304,0;.6008,3.8594,0;.7102,4.8534,0;1.9964,2.2149,0;2.9119,2.6172,0;4.4301,2.1157,0;4.9259,1.2472,0;.9396,6.9389,0;-.6343,4.0626,0;5.5489,2.6772,0;

Duplicates ChEBI8343

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8343.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8343.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8343.sdf

Formula	C₂₀H₃₂O₄
MW	336.47
InChIKey	XNVGNPVDYXWYIA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	2.6278
PSA	77.76
MR	96.2434
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.48926
PM7_Total_Energy_ev	-4069.33475
PM7_Electronic_Energy_ev	-35043.01106
PM7_Dipole_Debye	5.45561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.3
PM7_LUMO_Energy_ev	0.806
PM7_COSMO_Area_square_ang	361.39
PM7_COSMO_Volue_cubic_ang	446.59
PM7_Electron_Affinity_ev	-0.806
PM7_Ionization_Energy_ev	9.3
PM7_Energy_Gap_ev	10.106
PM7_Global_Hardness_ev	5.053
PM7_Global_Softness_ev	0.19790223629527012
PM7_Chemical_Potential_ev	-4.247
PM7_Electronigativity_ev	4.247
PM7_Back_Donation_Energy_ev	-1.26325
PM7_Electrophilicity_ev	1.784782208588957
OPENEYE_Name	(1~{R},2~{R},3~{a}~{S},8~{a}~{R})-1-[(~{Z})-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1-(hydroxymethyl)-2,5-dimethyl-2,3,4,7,8,8~{a}-hexahydroazulene-3~{a}-carbaldehyde
SMILES	C1=C(CC2(CC(C(C2CC1)(CCC(=CCO)CO)CO)C)C=O)C
Canonical_SMILES	OC/C=C(/CC[C@@]1(CO)[C@H](C)C[C@]2([C@@H]1CCC=C(C2)C)C=O)CO
InChI	1/C20H32O4/c1-15-4-3-5-18-19(10-15,13-23)11-16(2)20(18,14-24)8-6-17(12-22)7-9-21/h4,7,13,16,18,21-22,24H,3,5-6,8-12,14H2,1-2H3
InChI_3D	1S/C20H32O4/c1-15-4-3-5-18-19(10-15,13-23)11-16(2)20(18,14-24)8-6-17(12-22)7-9-21/h4,7,13,16,18,21-22,24H,3,5-6,8-12,14H2,1-2H3/b17-7-/t16-,18+,19+,20-/m1/s1
AuxInfo	1/0/N:14,15,6,1,8,17,3,19,16,7,9,18,4,20,2,11,5,10,12,13,22,23,21,24/rA:56cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;w3;s1;s2;s6;;s8;s9;s4s7s9s10;s10s11;s2;s11;s3;s5;s5;s13s17;s13;d4;s16;s18;s20;s1;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s23;s24;/rC:;.434,-.9043,0;2.2412,5.0532,0;1.2978,-.0587,0;1.6495,4.247,0;.4318,.9084,0;1.4131,-1.1217,0;1.4123,1.1345,0;3.15,-.8066,0;2.2003,.5077,0;3.7428,.0008,0;2.1989,-.4923,0;3.1582,.8139,0;-.1877,-1.6876,0;5.0374,-1.1767,0;1.8389,5.9687,0;2.0518,3.3315,0;.6555,4.3564,0;2.4541,2.416,0;4.678,1.6815,0;.4717,-.6224,0;1.4366,6.8842,0;-.3385,4.4657,0;5.5465,2.1772,0;-.5,-.0009,0;2.7382,4.9985,0;1.2602,.4398,0;-.0561,1.0176,0;.4302,1.4084,0;1.8051,-1.4321,0;1.1983,-1.5732,0;1.1945,1.5846,0;1.8027,1.4469,0;3.5818,-1.0588,0;2.9443,-1.2623,0;2.6039,.2126,0;4.116,.3335,0;-.5793,-1.3767,0;.2039,-1.9984,0;-.4986,-2.0792,0;4.701,-1.5466,0;5.3739,-.8068,0;5.4073,-1.5131,0;1.3811,5.7675,0;2.2966,6.1699,0;2.5096,3.5327,0;1.5941,3.1304,0;.6008,3.8594,0;.7102,4.8534,0;1.9964,2.2149,0;2.9119,2.6172,0;4.4301,2.1157,0;4.9259,1.2472,0;.9396,6.9389,0;-.6343,4.0626,0;5.5489,2.6772,0;
Duplicates	ChEBI8343
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8343.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8343.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8343.sdf