CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34167 (10725)

Formula C₂₁H₂₈O₃

MW 328.45

InChIKey LHNVKVKZPHUYQO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 3.8548

PSA 46.67

MR 93.02

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.93347

PM7_Total_Energy_ev -3842.85073

PM7_Electronic_Energy_ev -33383.99565

PM7_Dipole_Debye 2.91293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.841

PM7_LUMO_Energy_ev -0.091

PM7_COSMO_Area_square_ang 330.2

PM7_COSMO_Volue_cubic_ang 417.68

PM7_Electron_Affinity_ev 0.091

PM7_Ionization_Energy_ev 9.841

PM7_Energy_Gap_ev 9.75

PM7_Global_Hardness_ev 4.875

PM7_Global_Softness_ev 0.20512820512820512

PM7_Chemical_Potential_ev -4.966

PM7_Electronigativity_ev 4.966

PM7_Back_Donation_Energy_ev -1.21875

PM7_Electrophilicity_ev 2.5293493333333332

OPENEYE_Name (1~{R},2~{S},4~{R},6~{S},7~{S},10~{S},11~{R})-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^{2,7}.0^{4,6}.0^{11,16}]octadec-15-en-14-one

SMILES C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CC5C4(O5)C(=O)C)C

Canonical_SMILES O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(O1)C(=O)C)C)C

InChI 1/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3

InChI_3D 1S/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1

AuxInfo 1/0/N:19,20,21,5,7,6,9,8,10,1,11,4,2,3,12,13,14,15,16,18,17,23,22,24/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;s7;s9s12;s11s12;s11;s2s8s13;s4s15;s10s14s17;s4;s16;s18;d3;d4;s15s17;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;-.5,.866,0;1,0,0;-.9981,6.3738,0;-1.5,.866,0;1.5,.866,0;-2,1.7321,0;1,1.732,0;0,3.4641,0;-.5,4.3301,0;-2.9781,3.672,0;-1.5,2.5981,0;-.5,2.5981,0;-2,3.4641,0;-3.0827,4.6665,0;0,1.7321,0;-2.1691,5.0733,0;-1.5,4.3301,0;-1.3072,7.3248,0;.5,.866,0;-1.0933,5.2437,0;1.5,-.866,0;-.02,6.1659,0;-2.9781,5.6611,0;-.25,-.433,0;-1.4132,.3736,0;-1.9698,.695,0;1.883,1.1874,0;1.883,.5446,0;-2.383,1.4107,0;-2.383,2.0534,0;.9132,2.2245,0;1.4698,1.9031,0;.383,3.7855,0;.383,3.1427,0;-.5868,4.8225,0;-.0302,4.5011,0;-3.0304,3.1748,0;-3.4781,3.672,0;-1.25,3.0311,0;-.75,2.1651,0;-2.2939,3.0596,0;-3.5827,4.6665,0;-1.7827,7.1703,0;-.8316,7.4793,0;-1.4617,7.8004,0;.933,1.116,0;.067,.616,0;.75,.433,0;-1.55,5.447,0;-.6365,5.0403,0;-.8899,5.7004,0;

Duplicates ChEBI34167

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34167.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34167.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34167.sdf

Formula	C₂₁H₂₈O₃
MW	328.45
InChIKey	LHNVKVKZPHUYQO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	3.8548
PSA	46.67
MR	93.02
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.93347
PM7_Total_Energy_ev	-3842.85073
PM7_Electronic_Energy_ev	-33383.99565
PM7_Dipole_Debye	2.91293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.841
PM7_LUMO_Energy_ev	-0.091
PM7_COSMO_Area_square_ang	330.2
PM7_COSMO_Volue_cubic_ang	417.68
PM7_Electron_Affinity_ev	0.091
PM7_Ionization_Energy_ev	9.841
PM7_Energy_Gap_ev	9.75
PM7_Global_Hardness_ev	4.875
PM7_Global_Softness_ev	0.20512820512820512
PM7_Chemical_Potential_ev	-4.966
PM7_Electronigativity_ev	4.966
PM7_Back_Donation_Energy_ev	-1.21875
PM7_Electrophilicity_ev	2.5293493333333332
OPENEYE_Name	(1~{R},2~{S},4~{R},6~{S},7~{S},10~{S},11~{R})-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^{2,7}.0^{4,6}.0^{11,16}]octadec-15-en-14-one
SMILES	C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CC5C4(O5)C(=O)C)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]1[C@]2(O1)C(=O)C)C)C
InChI	1/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3
InChI_3D	1S/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1
AuxInfo	1/0/N:19,20,21,5,7,6,9,8,10,1,11,4,2,3,12,13,14,15,16,18,17,23,22,24/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;s7;s9s12;s11s12;s11;s2s8s13;s4s15;s10s14s17;s4;s16;s18;d3;d4;s15s17;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;-.5,.866,0;1,0,0;-.9981,6.3738,0;-1.5,.866,0;1.5,.866,0;-2,1.7321,0;1,1.732,0;0,3.4641,0;-.5,4.3301,0;-2.9781,3.672,0;-1.5,2.5981,0;-.5,2.5981,0;-2,3.4641,0;-3.0827,4.6665,0;0,1.7321,0;-2.1691,5.0733,0;-1.5,4.3301,0;-1.3072,7.3248,0;.5,.866,0;-1.0933,5.2437,0;1.5,-.866,0;-.02,6.1659,0;-2.9781,5.6611,0;-.25,-.433,0;-1.4132,.3736,0;-1.9698,.695,0;1.883,1.1874,0;1.883,.5446,0;-2.383,1.4107,0;-2.383,2.0534,0;.9132,2.2245,0;1.4698,1.9031,0;.383,3.7855,0;.383,3.1427,0;-.5868,4.8225,0;-.0302,4.5011,0;-3.0304,3.1748,0;-3.4781,3.672,0;-1.25,3.0311,0;-.75,2.1651,0;-2.2939,3.0596,0;-3.5827,4.6665,0;-1.7827,7.1703,0;-.8316,7.4793,0;-1.4617,7.8004,0;.933,1.116,0;.067,.616,0;.75,.433,0;-1.55,5.447,0;-.6365,5.0403,0;-.8899,5.7004,0;
Duplicates	ChEBI34167
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34167.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34167.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34167.sdf