CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34169 (10727)

Formula C₂₃H₃₂O₄

MW 372.5

InChIKey YRLVTBXOGJMZNC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.01

logP 4.2174

PSA 55.9

MR 103.719

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.54554

PM7_Total_Energy_ev -4438.31164

PM7_Electronic_Energy_ev -39900.99686

PM7_Dipole_Debye 3.10741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.386

PM7_LUMO_Energy_ev 0.454

PM7_COSMO_Area_square_ang 377.75

PM7_COSMO_Volue_cubic_ang 471.67

PM7_Electron_Affinity_ev -0.454

PM7_Ionization_Energy_ev 9.386

PM7_Energy_Gap_ev 9.84

PM7_Global_Hardness_ev 4.92

PM7_Global_Softness_ev 0.2032520325203252

PM7_Chemical_Potential_ev -4.466

PM7_Electronigativity_ev 4.466

PM7_Back_Donation_Energy_ev -1.23

PM7_Electrophilicity_ev 2.0269467479674796

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

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4(O5)C(=O)C)C)C)OC(=O)C

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

InChI 1/C23H32O4/c1-13(24)23-20(27-23)12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h5,16-20H,6-12H2,1-4H3

InChI_3D 1S/C23H32O4/c1-13(24)23-20(27-23)12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h5,16-20H,6-12H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+/m0/s1

AuxInfo 1/0/N:20,21,22,23,1,5,8,7,9,10,6,11,3,4,2,16,12,13,14,15,17,19,18,24,25,27,26/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;;;s8;s7;;s5;s7s12;s11s12;s11;s6s8;s2s9s13;s3s15;s10s14s18;s3;s4;s17;s19;d3;d4;s15s18;s4s16;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;-.5,-.866,0;4.5189,-3.1885,0;-4.2803,-2.5149,0;1,0,0;-1.5,-.866,0;1.5,-2.5981,0;-1.5,-2.5981,0;-.5,-2.5981,0;2.5,-2.5981,0;3.1691,-.1229,0;1.5,-.866,0;1,-1.7321,0;2.5,-.866,0;4.0827,-.5296,0;-2,-1.7321,0;0,-1.7321,0;3.9781,-1.5241,0;3,-1.7321,0;5.4971,-3.3964,0;-4.4539,-1.5301,0;-1,-1.7321,0;3.5878,-2.5411,0;3.8498,-3.9316,0;-5.0463,-3.1577,0;4.8917,-1.1174,0;-3.3406,-2.8569,0;-.25,.433,0;.9132,.4924,0;1.4698,.171,0;-1.9698,-.695,0;-1.4132,-.3736,0;1.5868,-3.0905,0;1.0302,-2.7691,0;-1.4132,-3.0905,0;-1.9698,-2.7691,0;-.0302,-2.7691,0;-.5868,-3.0905,0;2.9698,-2.7691,0;2.4132,-3.0905,0;2.7646,.171,0;3.4191,.3101,0;1.75,-1.299,0;.75,-1.299,0;2.2966,-.4093,0;4.3327,-.0966,0;-2.383,-1.4107,0;5.601,-2.9073,0;5.3931,-3.8855,0;5.9861,-3.5004,0;-3.9615,-1.4433,0;-4.9463,-1.6169,0;-4.5407,-1.0377,0;-1,-1.2321,0;-1,-2.2321,0;-1.5,-1.7321,0;3.1833,-2.835,0;3.8817,-2.9456,0;3.9923,-2.2472,0;

Duplicates ChEBI34169

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34169.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34169.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34169.sdf

Formula	C₂₃H₃₂O₄
MW	372.5
InChIKey	YRLVTBXOGJMZNC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.01
logP	4.2174
PSA	55.9
MR	103.719
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.54554
PM7_Total_Energy_ev	-4438.31164
PM7_Electronic_Energy_ev	-39900.99686
PM7_Dipole_Debye	3.10741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.386
PM7_LUMO_Energy_ev	0.454
PM7_COSMO_Area_square_ang	377.75
PM7_COSMO_Volue_cubic_ang	471.67
PM7_Electron_Affinity_ev	-0.454
PM7_Ionization_Energy_ev	9.386
PM7_Energy_Gap_ev	9.84
PM7_Global_Hardness_ev	4.92
PM7_Global_Softness_ev	0.2032520325203252
PM7_Chemical_Potential_ev	-4.466
PM7_Electronigativity_ev	4.466
PM7_Back_Donation_Energy_ev	-1.23
PM7_Electrophilicity_ev	2.0269467479674796
OPENEYE_Name	[(1~{R},2~{S},4~{R},6~{S},7~{S},10~{S},11~{R},14~{S})-6-acetyl-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^{2,7}.0^{4,6}.0^{11,16}]octadec-16-en-14-yl] acetate
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CC5C4(O5)C(=O)C)C)C)OC(=O)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@@H]3[C@]2(O3)C(=O)C)C)C1)C
InChI	1/C23H32O4/c1-13(24)23-20(27-23)12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h5,16-20H,6-12H2,1-4H3
InChI_3D	1S/C23H32O4/c1-13(24)23-20(27-23)12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h5,16-20H,6-12H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+/m0/s1
AuxInfo	1/0/N:20,21,22,23,1,5,8,7,9,10,6,11,3,4,2,16,12,13,14,15,17,19,18,24,25,27,26/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;;;s8;s7;;s5;s7s12;s11s12;s11;s6s8;s2s9s13;s3s15;s10s14s18;s3;s4;s17;s19;d3;d4;s15s18;s4s16;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;-.5,-.866,0;4.5189,-3.1885,0;-4.2803,-2.5149,0;1,0,0;-1.5,-.866,0;1.5,-2.5981,0;-1.5,-2.5981,0;-.5,-2.5981,0;2.5,-2.5981,0;3.1691,-.1229,0;1.5,-.866,0;1,-1.7321,0;2.5,-.866,0;4.0827,-.5296,0;-2,-1.7321,0;0,-1.7321,0;3.9781,-1.5241,0;3,-1.7321,0;5.4971,-3.3964,0;-4.4539,-1.5301,0;-1,-1.7321,0;3.5878,-2.5411,0;3.8498,-3.9316,0;-5.0463,-3.1577,0;4.8917,-1.1174,0;-3.3406,-2.8569,0;-.25,.433,0;.9132,.4924,0;1.4698,.171,0;-1.9698,-.695,0;-1.4132,-.3736,0;1.5868,-3.0905,0;1.0302,-2.7691,0;-1.4132,-3.0905,0;-1.9698,-2.7691,0;-.0302,-2.7691,0;-.5868,-3.0905,0;2.9698,-2.7691,0;2.4132,-3.0905,0;2.7646,.171,0;3.4191,.3101,0;1.75,-1.299,0;.75,-1.299,0;2.2966,-.4093,0;4.3327,-.0966,0;-2.383,-1.4107,0;5.601,-2.9073,0;5.3931,-3.8855,0;5.9861,-3.5004,0;-3.9615,-1.4433,0;-4.9463,-1.6169,0;-4.5407,-1.0377,0;-1,-1.2321,0;-1,-2.2321,0;-1.5,-1.7321,0;3.1833,-2.835,0;3.8817,-2.9456,0;3.9923,-2.2472,0;
Duplicates	ChEBI34169
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34169.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34169.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34169.sdf