CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49195 (14190)

Formula C₂₀H₂₈O₃

MW 316.44

InChIKey SPZLJXUKZRAIQP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.6277

PSA 46.53

MR 90.5168

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.75201

PM7_Total_Energy_ev -3720.59567

PM7_Electronic_Energy_ev -32608.24749

PM7_Dipole_Debye 6.15292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.847

PM7_LUMO_Energy_ev 0.458

PM7_COSMO_Area_square_ang 316.12

PM7_COSMO_Volue_cubic_ang 402.76

PM7_Electron_Affinity_ev -0.458

PM7_Ionization_Energy_ev 9.847

PM7_Energy_Gap_ev 10.305

PM7_Global_Hardness_ev 5.1525

PM7_Global_Softness_ev 0.19408054342552158

PM7_Chemical_Potential_ev -4.6945

PM7_Electronigativity_ev 4.6945

PM7_Back_Donation_Energy_ev -1.288125

PM7_Electrophilicity_ev 2.1386055555555554

OPENEYE_Name (1~{R},2~{R},5~{R},9~{R},12~{R},13~{S},16~{R})-13-hydroxy-1,5,12-trimethyl-5-vinyl-10-oxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadec-7-en-11-one

SMILES C1=C2CC(CCC2C3(CCC(C4(C3C1OC4=O)C)O)C)(C=C)C

Canonical_SMILES C=C[C@]1(C)CC[C@@H]2C(=C[C@@H]3[C@@H]4[C@]2(C)CC[C@@H]([C@@]4(C(=O)O3)C)O)C1

InChI 1/C20H28O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-16,21H,1,6-9,11H2,2-4H3

InChI_3D 1S/C20H28O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-16,21H,1,6-9,11H2,2-4H3/t13-,14-,15+,16-,18-,19-,20+/m1/s1

AuxInfo 1/0/N:4,19,20,18,5,7,8,9,10,1,6,2,12,11,14,13,3,16,17,15,23,21,22/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s2;;;s7;s8;s1;s2s7;s11;s8;s3s13s14;s5s6s9;s10s12s13;s15;s16;s17;d3;s3s11;s14;s1;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:2.66,-.5097,0;1.7746,0,0;5.3118,1.0353,0;-1.5798,-1.8212,0;-.5953,-1.6456,0;.8866,-.5084,0;.8866,1.5462,0;3.5704,3.0733,0;0,1.0273,0;2.6713,2.5714,0;3.5546,-.0001,0;1.7733,1.0273,0;3.5469,1.022,0;4.4538,2.5485,0;4.4381,1.5218,0;;2.6635,1.5469,0;3.5791,2.0338,0;-.985,.1727,0;2.6596,.5469,0;6.172,1.5452,0;5.3194,.0131,0;5.0743,4.1848,0;2.6589,-1.0097,0;-1.7499,-2.2914,0;-1.9019,-1.4388,0;-.2732,-2.028,0;1.2074,-.8919,0;.5655,-.8917,0;.5644,1.9286,0;1.2087,1.9286,0;3.2543,3.4607,0;3.8968,3.4521,0;-.4922,.9395,0;-.1729,1.4965,0;2.1781,2.4895,0;2.506,3.0433,0;3.6844,-.483,0;1.3397,.7783,0;3.9793,.7709,0;4.9449,2.4546,0;3.3231,1.6043,0;3.8351,2.4633,0;3.1496,2.2898,0;-.8986,.6652,0;-1.4775,.259,0;-1.0713,-.3198,0;3.1596,.545,0;2.1596,.5489,0;2.6577,.0469,0;5.5678,4.265,0;

Duplicates ChEBI49195

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49195.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49195.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49195.sdf

Formula	C₂₀H₂₈O₃
MW	316.44
InChIKey	SPZLJXUKZRAIQP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.6277
PSA	46.53
MR	90.5168
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.75201
PM7_Total_Energy_ev	-3720.59567
PM7_Electronic_Energy_ev	-32608.24749
PM7_Dipole_Debye	6.15292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.847
PM7_LUMO_Energy_ev	0.458
PM7_COSMO_Area_square_ang	316.12
PM7_COSMO_Volue_cubic_ang	402.76
PM7_Electron_Affinity_ev	-0.458
PM7_Ionization_Energy_ev	9.847
PM7_Energy_Gap_ev	10.305
PM7_Global_Hardness_ev	5.1525
PM7_Global_Softness_ev	0.19408054342552158
PM7_Chemical_Potential_ev	-4.6945
PM7_Electronigativity_ev	4.6945
PM7_Back_Donation_Energy_ev	-1.288125
PM7_Electrophilicity_ev	2.1386055555555554
OPENEYE_Name	(1~{R},2~{R},5~{R},9~{R},12~{R},13~{S},16~{R})-13-hydroxy-1,5,12-trimethyl-5-vinyl-10-oxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadec-7-en-11-one
SMILES	C1=C2CC(CCC2C3(CCC(C4(C3C1OC4=O)C)O)C)(C=C)C
Canonical_SMILES	C=C[C@]1(C)CC[C@@H]2C(=C[C@@H]3[C@@H]4[C@]2(C)CC[C@@H]([C@@]4(C(=O)O3)C)O)C1
InChI	1/C20H28O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-16,21H,1,6-9,11H2,2-4H3
InChI_3D	1S/C20H28O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-16,21H,1,6-9,11H2,2-4H3/t13-,14-,15+,16-,18-,19-,20+/m1/s1
AuxInfo	1/0/N:4,19,20,18,5,7,8,9,10,1,6,2,12,11,14,13,3,16,17,15,23,21,22/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s2;;;s7;s8;s1;s2s7;s11;s8;s3s13s14;s5s6s9;s10s12s13;s15;s16;s17;d3;s3s11;s14;s1;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;/rC:2.66,-.5097,0;1.7746,0,0;5.3118,1.0353,0;-1.5798,-1.8212,0;-.5953,-1.6456,0;.8866,-.5084,0;.8866,1.5462,0;3.5704,3.0733,0;0,1.0273,0;2.6713,2.5714,0;3.5546,-.0001,0;1.7733,1.0273,0;3.5469,1.022,0;4.4538,2.5485,0;4.4381,1.5218,0;;2.6635,1.5469,0;3.5791,2.0338,0;-.985,.1727,0;2.6596,.5469,0;6.172,1.5452,0;5.3194,.0131,0;5.0743,4.1848,0;2.6589,-1.0097,0;-1.7499,-2.2914,0;-1.9019,-1.4388,0;-.2732,-2.028,0;1.2074,-.8919,0;.5655,-.8917,0;.5644,1.9286,0;1.2087,1.9286,0;3.2543,3.4607,0;3.8968,3.4521,0;-.4922,.9395,0;-.1729,1.4965,0;2.1781,2.4895,0;2.506,3.0433,0;3.6844,-.483,0;1.3397,.7783,0;3.9793,.7709,0;4.9449,2.4546,0;3.3231,1.6043,0;3.8351,2.4633,0;3.1496,2.2898,0;-.8986,.6652,0;-1.4775,.259,0;-1.0713,-.3198,0;3.1596,.545,0;2.1596,.5489,0;2.6577,.0469,0;5.5678,4.265,0;
Duplicates	ChEBI49195
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49195.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49195.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049000-0000049249/ChEBI49195.sdf