CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18084 (6815)

Formula C₁₉H₂₆O₃

MW 302.41

InChIKey CNIXJDVUMXTEKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.8139

PSA 43.37

MR 85.78

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.365

PM7_Total_Energy_ev -3571.84636

PM7_Electronic_Energy_ev -29493.05122

PM7_Dipole_Debye 3.54775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.95

PM7_LUMO_Energy_ev -0.219

PM7_COSMO_Area_square_ang 307.66

PM7_COSMO_Volue_cubic_ang 379.69

PM7_Electron_Affinity_ev 0.219

PM7_Ionization_Energy_ev 9.95

PM7_Energy_Gap_ev 9.731

PM7_Global_Hardness_ev 4.8655

PM7_Global_Softness_ev 0.2055287226389888

PM7_Chemical_Potential_ev -5.0845

PM7_Electronigativity_ev 5.0845

PM7_Back_Donation_Energy_ev -1.216375

PM7_Electrophilicity_ev 2.6566786815332444

OPENEYE_Name (4~{a}~{S},4~{b}~{R},10~{a}~{R},10~{b}~{S},12~{a}~{S})-10~{a},12~{a}-dimethyl-4,4~{a},4~{b},5,6,9,10,10~{b},11,12-decahydro-3~{H}-naphtho[2,1-f]chromene-2,8-dione

SMILES C1=C2CCC3C4CCC(=O)OC4(CCC3C2(CCC1=O)C)C

Canonical_SMILES O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)O2)C)C

InChI 1/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3

InChI_3D 1S/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1

AuxInfo 1/0/N:18,19,5,8,10,7,6,11,9,12,1,2,3,13,15,14,4,16,17,20,21,22/rA:48cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s4;s5;s6;s7;;s11;s8;s10s13;s11s13;s2s9s15;s12s14;s16;s17;d3;d4;s4s17;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:.8777,-.5071,0;1.755,.0051,0;;6.0953,2.5587,0;2.6335,-.4996,0;.0014,1.016,0;6.1038,1.5495,0;3.5115,.0098,0;.8755,1.5228,0;5.2358,1.0428,0;2.6175,2.5304,0;3.4803,3.0415,0;3.5013,1.0306,0;4.3646,1.54,0;2.6265,1.5291,0;1.7541,1.0205,0;4.3609,2.5455,0;.8894,.5183,0;4.3455,4.2954,0;-.8664,-.4993,0;6.9569,3.0663,0;5.2235,3.0515,0;.8788,-1.0071,0;2.9557,-.8819,0;2.3129,-.8833,0;-.491,.9293,0;-.17,1.4857,0;6.5956,1.6399,0;6.2776,1.0807,0;4.0033,.1002,0;3.6847,-.4592,0;.5531,1.905,0;1.1956,1.9069,0;5.5591,.6613,0;4.9163,.6582,0;2.126,2.4388,0;2.4416,2.9984,0;3.1547,3.421,0;3.7975,3.428,0;3.0703,.7772,0;4.7965,1.7919,0;3.0577,1.7823,0;1.1405,.0859,0;.6382,.9506,0;.457,.2672,0;3.8456,4.291,0;4.8455,4.2998,0;4.3412,4.7954,0;

Duplicates ChEBI18084

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18084.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18084.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18084.sdf

Formula	C₁₉H₂₆O₃
MW	302.41
InChIKey	CNIXJDVUMXTEKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.8139
PSA	43.37
MR	85.78
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.365
PM7_Total_Energy_ev	-3571.84636
PM7_Electronic_Energy_ev	-29493.05122
PM7_Dipole_Debye	3.54775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.95
PM7_LUMO_Energy_ev	-0.219
PM7_COSMO_Area_square_ang	307.66
PM7_COSMO_Volue_cubic_ang	379.69
PM7_Electron_Affinity_ev	0.219
PM7_Ionization_Energy_ev	9.95
PM7_Energy_Gap_ev	9.731
PM7_Global_Hardness_ev	4.8655
PM7_Global_Softness_ev	0.2055287226389888
PM7_Chemical_Potential_ev	-5.0845
PM7_Electronigativity_ev	5.0845
PM7_Back_Donation_Energy_ev	-1.216375
PM7_Electrophilicity_ev	2.6566786815332444
OPENEYE_Name	(4~{a}~{S},4~{b}~{R},10~{a}~{R},10~{b}~{S},12~{a}~{S})-10~{a},12~{a}-dimethyl-4,4~{a},4~{b},5,6,9,10,10~{b},11,12-decahydro-3~{H}-naphtho[2,1-f]chromene-2,8-dione
SMILES	C1=C2CCC3C4CCC(=O)OC4(CCC3C2(CCC1=O)C)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)O2)C)C
InChI	1/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3
InChI_3D	1S/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1
AuxInfo	1/0/N:18,19,5,8,10,7,6,11,9,12,1,2,3,13,15,14,4,16,17,20,21,22/rA:48cCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s4;s5;s6;s7;;s11;s8;s10s13;s11s13;s2s9s15;s12s14;s16;s17;d3;d4;s4s17;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;/rC:.8777,-.5071,0;1.755,.0051,0;;6.0953,2.5587,0;2.6335,-.4996,0;.0014,1.016,0;6.1038,1.5495,0;3.5115,.0098,0;.8755,1.5228,0;5.2358,1.0428,0;2.6175,2.5304,0;3.4803,3.0415,0;3.5013,1.0306,0;4.3646,1.54,0;2.6265,1.5291,0;1.7541,1.0205,0;4.3609,2.5455,0;.8894,.5183,0;4.3455,4.2954,0;-.8664,-.4993,0;6.9569,3.0663,0;5.2235,3.0515,0;.8788,-1.0071,0;2.9557,-.8819,0;2.3129,-.8833,0;-.491,.9293,0;-.17,1.4857,0;6.5956,1.6399,0;6.2776,1.0807,0;4.0033,.1002,0;3.6847,-.4592,0;.5531,1.905,0;1.1956,1.9069,0;5.5591,.6613,0;4.9163,.6582,0;2.126,2.4388,0;2.4416,2.9984,0;3.1547,3.421,0;3.7975,3.428,0;3.0703,.7772,0;4.7965,1.7919,0;3.0577,1.7823,0;1.1405,.0859,0;.6382,.9506,0;.457,.2672,0;3.8456,4.291,0;4.8455,4.2998,0;4.3412,4.7954,0;
Duplicates	ChEBI18084
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18084.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18084.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18084.sdf