CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182743_s0 (97729)

Formula C₁₉H₂₈O₃

MW 304.43

InChIKey PMCAXNOWFFQTHM-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 4.053

PSA 54.37

MR 86.1828

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.33574

PM7_Total_Energy_ev -3599.05562

PM7_Electronic_Energy_ev -31392.36512

PM7_Dipole_Debye 2.82721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.814

PM7_LUMO_Energy_ev 0.879

PM7_COSMO_Area_square_ang 295.03

PM7_COSMO_Volue_cubic_ang 382.75

PM7_Electron_Affinity_ev -0.879

PM7_Ionization_Energy_ev 9.814

PM7_Energy_Gap_ev 10.693

PM7_Global_Hardness_ev 5.3465

PM7_Global_Softness_ev 0.18703824932198634

PM7_Chemical_Potential_ev -4.4675

PM7_Electronigativity_ev 4.4675

PM7_Back_Donation_Energy_ev -1.336625

PM7_Electrophilicity_ev 1.8665067099971944

OPENEYE_Name (1~{R},4~{S},5~{S},9~{R},10~{S},13~{S})-5,9-dimethyl-14-oxo-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

SMILES C1(=O)CC23CCC4C(CCCC4(C2CCC1C3)C)(C(=O)O)C

Canonical_SMILES O=C1C[C@]23C[C@@H]1CC[C@@H]3[C@@]1([C@H](CC2)[C@](C)(CCC1)C(=O)O)C

InChI 1/C19H28O3/c1-17-7-3-8-18(2,16(21)22)14(17)6-9-19-10-12(13(20)11-19)4-5-15(17)19/h12,14-15H,3-11H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H28O3/c1-17-7-3-8-18(2,16(21)22)14(17)6-9-19-10-12(13(20)11-19)4-5-15(17)19/h12,14-15H,3-11H2,1-2H3,(H,21,22)/t12-,14-,15+,17-,18-,19+/m0/s1

AuxInfo 1/1/N:19,18,4,5,6,7,10,8,9,11,3,12,1,13,14,2,17,15,16,20,21,22/E:(21,22)/F:19,18,4,5,6,7,10,8,9,11,3,12,1,13,14,2,17,15,16,20,22,21/rA:50cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s5;;s4;s7;s4;;s1s5s11;s7;s6;s2s8s13;s3s9s11s14;s10s13s14;s15;s17;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s22;/rC:-3.4702,4.0112,0;-.7207,-1.7197,0;-3.4752,3.0056,0;.511,.8811,0;-1.5199,4.3728,0;-1.0199,3.5012,0;-2.531,.8878,0;;-3.0338,1.7642,0;.0042,1.767,0;-1.9252,3.4445,0;-2.5255,4.3728,0;-1.5226,.8832,0;-1.5199,2.6351,0;-1.0179,.0049,0;-2.531,2.6351,0;-1.0115,1.7642,0;-2.6641,-.5888,0;-2.0115,1.7628,0;-4.2926,4.58,0;-1.4893,-2.3595,0;.2176,-2.0654,0;-3.5994,2.5213,0;-3.9711,3.0694,0;.8951,1.2012,0;.8932,.5587,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;.4693,-.1724,0;-.0887,-.4921,0;-3.4174,1.4435,0;-3.4165,2.0859,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-2.6164,4.8645,0;-1.0226,.8822,0;-1.7689,2.2015,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;-3.1345,-.7584,0;-2.0108,1.2628,0;-2.0122,2.2628,0;-2.5115,1.7622,0;.3025,-2.5581,0;

Duplicates ChEBI182743_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182743_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182743_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182743_s0.sdf

Formula	C₁₉H₂₈O₃
MW	304.43
InChIKey	PMCAXNOWFFQTHM-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	4.053
PSA	54.37
MR	86.1828
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.33574
PM7_Total_Energy_ev	-3599.05562
PM7_Electronic_Energy_ev	-31392.36512
PM7_Dipole_Debye	2.82721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.814
PM7_LUMO_Energy_ev	0.879
PM7_COSMO_Area_square_ang	295.03
PM7_COSMO_Volue_cubic_ang	382.75
PM7_Electron_Affinity_ev	-0.879
PM7_Ionization_Energy_ev	9.814
PM7_Energy_Gap_ev	10.693
PM7_Global_Hardness_ev	5.3465
PM7_Global_Softness_ev	0.18703824932198634
PM7_Chemical_Potential_ev	-4.4675
PM7_Electronigativity_ev	4.4675
PM7_Back_Donation_Energy_ev	-1.336625
PM7_Electrophilicity_ev	1.8665067099971944
OPENEYE_Name	(1~{R},4~{S},5~{S},9~{R},10~{S},13~{S})-5,9-dimethyl-14-oxo-tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid
SMILES	C1(=O)CC23CCC4C(CCCC4(C2CCC1C3)C)(C(=O)O)C
Canonical_SMILES	O=C1C[C@]23C[C@@H]1CC[C@@H]3[C@@]1([C@H](CC2)[C@](C)(CCC1)C(=O)O)C
InChI	1/C19H28O3/c1-17-7-3-8-18(2,16(21)22)14(17)6-9-19-10-12(13(20)11-19)4-5-15(17)19/h12,14-15H,3-11H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H28O3/c1-17-7-3-8-18(2,16(21)22)14(17)6-9-19-10-12(13(20)11-19)4-5-15(17)19/h12,14-15H,3-11H2,1-2H3,(H,21,22)/t12-,14-,15+,17-,18-,19+/m0/s1
AuxInfo	1/1/N:19,18,4,5,6,7,10,8,9,11,3,12,1,13,14,2,17,15,16,20,21,22/E:(21,22)/F:19,18,4,5,6,7,10,8,9,11,3,12,1,13,14,2,17,15,16,20,22,21/rA:50cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;;s5;;s4;s7;s4;;s1s5s11;s7;s6;s2s8s13;s3s9s11s14;s10s13s14;s15;s17;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s22;/rC:-3.4702,4.0112,0;-.7207,-1.7197,0;-3.4752,3.0056,0;.511,.8811,0;-1.5199,4.3728,0;-1.0199,3.5012,0;-2.531,.8878,0;;-3.0338,1.7642,0;.0042,1.767,0;-1.9252,3.4445,0;-2.5255,4.3728,0;-1.5226,.8832,0;-1.5199,2.6351,0;-1.0179,.0049,0;-2.531,2.6351,0;-1.0115,1.7642,0;-2.6641,-.5888,0;-2.0115,1.7628,0;-4.2926,4.58,0;-1.4893,-2.3595,0;.2176,-2.0654,0;-3.5994,2.5213,0;-3.9711,3.0694,0;.8951,1.2012,0;.8932,.5587,0;-1.6063,4.8653,0;-1.0497,4.5429,0;-.6363,3.8219,0;-.6372,3.1795,0;-2.4461,.3951,0;-3.0014,.7184,0;.4693,-.1724,0;-.0887,-.4921,0;-3.4174,1.4435,0;-3.4165,2.0859,0;-.0829,2.2594,0;.4743,1.9372,0;-1.5403,3.7636,0;-1.563,3.0998,0;-2.6164,4.8645,0;-1.0226,.8822,0;-1.7689,2.2015,0;-2.4945,-1.0591,0;-2.8337,-.1184,0;-3.1345,-.7584,0;-2.0108,1.2628,0;-2.0122,2.2628,0;-2.5115,1.7622,0;.3025,-2.5581,0;
Duplicates	ChEBI182743_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182743_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182743_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182743_s0.sdf