CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192243_s0 (105893)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey JHXMMAKVDKZILM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.096

PSA 57.53

MR 91.1056

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.30035

PM7_Total_Energy_ev -3747.84948

PM7_Electronic_Energy_ev -33741.65275

PM7_Dipole_Debye 2.47392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.622

PM7_LUMO_Energy_ev 0.464

PM7_COSMO_Area_square_ang 313.17

PM7_COSMO_Volue_cubic_ang 410.13

PM7_Electron_Affinity_ev -0.464

PM7_Ionization_Energy_ev 9.622

PM7_Energy_Gap_ev 10.086

PM7_Global_Hardness_ev 5.043

PM7_Global_Softness_ev 0.198294665873488

PM7_Chemical_Potential_ev -4.579

PM7_Electronigativity_ev 4.579

PM7_Back_Donation_Energy_ev -1.26075

PM7_Electrophilicity_ev 2.0788460241919493

OPENEYE_Name (1~{S},4~{S},6~{R},9~{S},10~{R},12~{S},16~{S})-6,16-dihydroxy-5,5,9,16-tetramethyl-tetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadec-13-en-7-one

SMILES C1=CC23CCC4C(C2CC1C(C3)(C)O)(CC(=O)C(C4(C)C)O)C

Canonical_SMILES O=C1C[C@@]2(C)[C@H]3C[C@H]4C=C[C@]3(CC[C@@H]2C([C@H]1O)(C)C)C[C@]4(C)O

InChI 1/C20H30O3/c1-17(2)14-6-8-20-7-5-12(19(4,23)11-20)9-15(20)18(14,3)10-13(21)16(17)22/h5,7,12,14-16,22-23H,6,8-11H2,1-4H3

InChI_3D 1S/C20H30O3/c1-17(2)14-6-8-20-7-5-12(19(4,23)11-20)9-15(20)18(14,3)10-13(21)16(17)22/h5,7,12,14-16,22-23H,6,8-11H2,1-4H3/t12-,14-,15-,16+,18-,19+,20+/m1/s1

AuxInfo 1/0/N:18,19,17,20,1,5,2,6,7,4,8,9,3,11,12,10,15,14,16,13,21,22,23/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;;;s1s7;s3;s5;s7;s2s6s8s12;s4s11s12;s10s11;s8s9;s14;s15;s15;s16;d3;s10;s16;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:5.6291,3.4975,0;5.6009,2.0943,0;-.0095,1.4075,0;1.206,2.1158,0;3.6538,-.6753,0;4.8673,.0357,0;3.6378,3.5329,0;6.0538,2.1297,0;4.8488,4.2416,0;;2.4325,.0163,0;3.6274,2.1268,0;4.8488,1.4353,0;2.4231,1.4239,0;1.2249,-.6996,0;6.0597,3.5329,0;3.292,.9288,0;1.8747,-1.4597,0;.1094,-2.048,0;6.667,5.1741,0;-.8782,1.9028,0;-.9858,.1677,0;7.7816,3.2208,0;6.0907,3.6897,0;6.0542,1.8833,0;.8827,2.4972,0;1.5252,2.5007,0;3.9779,-1.056,0;3.3354,-1.0608,0;5.3587,.1279,0;5.0424,-.4326,0;3.1451,3.4475,0;3.4661,4.0025,0;6.5465,2.215,0;6.2239,1.6595,0;4.8488,4.7416,0;-.1685,-.4708,0;1.9972,.2623,0;3.1947,2.3774,0;3.0444,.4944,0;3.5395,1.3633,0;3.7264,.6813,0;2.2548,-1.1348,0;1.4947,-1.7846,0;2.1997,-1.8397,0;.4946,-2.3667,0;-.2759,-1.7292,0;-.2094,-2.4332,0;6.1981,5.3477,0;7.1359,5.0006,0;6.8405,5.6431,0;-1.1597,.6365,0;7.9504,2.7501,0;

Duplicates ChEBI192243_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192243_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192243_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192243_s0.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	JHXMMAKVDKZILM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.096
PSA	57.53
MR	91.1056
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.30035
PM7_Total_Energy_ev	-3747.84948
PM7_Electronic_Energy_ev	-33741.65275
PM7_Dipole_Debye	2.47392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.622
PM7_LUMO_Energy_ev	0.464
PM7_COSMO_Area_square_ang	313.17
PM7_COSMO_Volue_cubic_ang	410.13
PM7_Electron_Affinity_ev	-0.464
PM7_Ionization_Energy_ev	9.622
PM7_Energy_Gap_ev	10.086
PM7_Global_Hardness_ev	5.043
PM7_Global_Softness_ev	0.198294665873488
PM7_Chemical_Potential_ev	-4.579
PM7_Electronigativity_ev	4.579
PM7_Back_Donation_Energy_ev	-1.26075
PM7_Electrophilicity_ev	2.0788460241919493
OPENEYE_Name	(1~{S},4~{S},6~{R},9~{S},10~{R},12~{S},16~{S})-6,16-dihydroxy-5,5,9,16-tetramethyl-tetracyclo[10.2.2.0^{1,10}.0^{4,9}]hexadec-13-en-7-one
SMILES	C1=CC23CCC4C(C2CC1C(C3)(C)O)(CC(=O)C(C4(C)C)O)C
Canonical_SMILES	O=C1C[C@@]2(C)[C@H]3C[C@H]4C=C[C@]3(CC[C@@H]2C([C@H]1O)(C)C)C[C@]4(C)O
InChI	1/C20H30O3/c1-17(2)14-6-8-20-7-5-12(19(4,23)11-20)9-15(20)18(14,3)10-13(21)16(17)22/h5,7,12,14-16,22-23H,6,8-11H2,1-4H3
InChI_3D	1S/C20H30O3/c1-17(2)14-6-8-20-7-5-12(19(4,23)11-20)9-15(20)18(14,3)10-13(21)16(17)22/h5,7,12,14-16,22-23H,6,8-11H2,1-4H3/t12-,14-,15-,16+,18-,19+,20+/m1/s1
AuxInfo	1/0/N:18,19,17,20,1,5,2,6,7,4,8,9,3,11,12,10,15,14,16,13,21,22,23/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;;;s1s7;s3;s5;s7;s2s6s8s12;s4s11s12;s10s11;s8s9;s14;s15;s15;s16;d3;s10;s16;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:5.6291,3.4975,0;5.6009,2.0943,0;-.0095,1.4075,0;1.206,2.1158,0;3.6538,-.6753,0;4.8673,.0357,0;3.6378,3.5329,0;6.0538,2.1297,0;4.8488,4.2416,0;;2.4325,.0163,0;3.6274,2.1268,0;4.8488,1.4353,0;2.4231,1.4239,0;1.2249,-.6996,0;6.0597,3.5329,0;3.292,.9288,0;1.8747,-1.4597,0;.1094,-2.048,0;6.667,5.1741,0;-.8782,1.9028,0;-.9858,.1677,0;7.7816,3.2208,0;6.0907,3.6897,0;6.0542,1.8833,0;.8827,2.4972,0;1.5252,2.5007,0;3.9779,-1.056,0;3.3354,-1.0608,0;5.3587,.1279,0;5.0424,-.4326,0;3.1451,3.4475,0;3.4661,4.0025,0;6.5465,2.215,0;6.2239,1.6595,0;4.8488,4.7416,0;-.1685,-.4708,0;1.9972,.2623,0;3.1947,2.3774,0;3.0444,.4944,0;3.5395,1.3633,0;3.7264,.6813,0;2.2548,-1.1348,0;1.4947,-1.7846,0;2.1997,-1.8397,0;.4946,-2.3667,0;-.2759,-1.7292,0;-.2094,-2.4332,0;6.1981,5.3477,0;7.1359,5.0006,0;6.8405,5.6431,0;-1.1597,.6365,0;7.9504,2.7501,0;
Duplicates	ChEBI192243_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192243_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192243_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192243_s0.sdf