CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181099_s0 (96786)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey PLKOJNUQWAKPNC-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 4.177

PSA 57.53

MR 93.1176

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.9833

PM7_Total_Energy_ev -3747.94742

PM7_Electronic_Energy_ev -33329.67771

PM7_Dipole_Debye 1.03213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.387

PM7_LUMO_Energy_ev 0.946

PM7_COSMO_Area_square_ang 319.6

PM7_COSMO_Volue_cubic_ang 415.68

PM7_Electron_Affinity_ev -0.946

PM7_Ionization_Energy_ev 9.387

PM7_Energy_Gap_ev 10.333

PM7_Global_Hardness_ev 5.1665

PM7_Global_Softness_ev 0.19355463079454177

PM7_Chemical_Potential_ev -4.2205

PM7_Electronigativity_ev 4.2205

PM7_Back_Donation_Energy_ev -1.291625

PM7_Electrophilicity_ev 1.7238575679860642

OPENEYE_Name (1~{R},4~{a}~{S},4~{b}~{S},7~{R},9~{S},10~{a}~{R})-9-hydroxy-1,4~{a},7-trimethyl-7-vinyl-3,4,4~{b},5,6,9,10,10~{a}-octahydro-2~{H}-phenanthrene-1-carboxylic acid

SMILES C1=C2C(CCC1(C=C)C)C3(CCCC(C3CC2O)(C(=O)O)C)C

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

InChI 1/C20H30O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,12,14-16,21H,1,6-11H2,2-4H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H30O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,12,14-16,21H,1,6-11H2,2-4H3,(H,22,23)/t14-,15+,16-,18+,19+,20-/m1/s1

AuxInfo 1/1/N:3,18,20,19,4,6,7,10,9,8,11,1,2,12,13,14,5,15,17,16,23,21,22/E:(22,23)/F:3,18,20,19,4,6,7,10,9,8,11,1,2,12,13,14,5,15,17,16,23,22,21/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s7;s6;s6;;s2s7;s2s11;s11;s1s4s8;s5s9s14;s10s12s14;s15;s16;s17;d5;s5;s13;s1;s3;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:-4.5316,.8935,0;-3.5316,.888,0;-7.3267,-.7406,0;-6.3892,-1.0887,0;1.1428,1.4754,0;-.5086,-.8754,0;-3.5356,-.8539,0;-4.5433,-.8462,0;;-1.5202,-.8698,0;-2.0126,1.7601,0;-3.0336,.0142,0;-3.0211,1.761,0;-1.5126,.8788,0;-5.0414,.0275,0;-.5031,.8809,0;-2.0212,.0035,0;-5.8026,.676,0;-.8067,2.6044,0;-2.5154,.8728,0;1.3189,2.4598,0;1.9073,.8308,0;-3.9594,2.1068,0;-4.7786,1.3282,0;-7.4103,-.2477,0;-7.7118,-1.0595,0;-6.3056,-1.5817,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-3.0663,-1.0263,0;-3.625,-1.3458,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;.3843,.3198,0;.3819,-.3227,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-3.5336,.0158,0;-2.9331,2.2532,0;-1.2628,.4457,0;-6.1269,.2954,0;-5.4784,1.0566,0;-6.1832,1.0002,0;-1.2991,2.5176,0;-.3143,2.6911,0;-.8934,3.0968,0;-2.9501,.6257,0;-2.0807,1.1199,0;-2.7625,1.3075,0;2.3776,1.0007,0;-4.0443,2.5995,0;

Duplicates ChEBI181099_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181099_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181099_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181099_s0.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	PLKOJNUQWAKPNC-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	4.177
PSA	57.53
MR	93.1176
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.9833
PM7_Total_Energy_ev	-3747.94742
PM7_Electronic_Energy_ev	-33329.67771
PM7_Dipole_Debye	1.03213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.387
PM7_LUMO_Energy_ev	0.946
PM7_COSMO_Area_square_ang	319.6
PM7_COSMO_Volue_cubic_ang	415.68
PM7_Electron_Affinity_ev	-0.946
PM7_Ionization_Energy_ev	9.387
PM7_Energy_Gap_ev	10.333
PM7_Global_Hardness_ev	5.1665
PM7_Global_Softness_ev	0.19355463079454177
PM7_Chemical_Potential_ev	-4.2205
PM7_Electronigativity_ev	4.2205
PM7_Back_Donation_Energy_ev	-1.291625
PM7_Electrophilicity_ev	1.7238575679860642
OPENEYE_Name	(1~{R},4~{a}~{S},4~{b}~{S},7~{R},9~{S},10~{a}~{R})-9-hydroxy-1,4~{a},7-trimethyl-7-vinyl-3,4,4~{b},5,6,9,10,10~{a}-octahydro-2~{H}-phenanthrene-1-carboxylic acid
SMILES	C1=C2C(CCC1(C=C)C)C3(CCCC(C3CC2O)(C(=O)O)C)C
Canonical_SMILES	C=C[C@@]1(C)CC[C@@H]2C(=C1)[C@@H](O)C[C@@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)O
InChI	1/C20H30O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,12,14-16,21H,1,6-11H2,2-4H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H30O3/c1-5-18(2)10-7-14-13(12-18)15(21)11-16-19(14,3)8-6-9-20(16,4)17(22)23/h5,12,14-16,21H,1,6-11H2,2-4H3,(H,22,23)/t14-,15+,16-,18+,19+,20-/m1/s1
AuxInfo	1/1/N:3,18,20,19,4,6,7,10,9,8,11,1,2,12,13,14,5,15,17,16,23,21,22/E:(22,23)/F:3,18,20,19,4,6,7,10,9,8,11,1,2,12,13,14,5,15,17,16,23,22,21/rA:53cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;s7;s6;s6;;s2s7;s2s11;s11;s1s4s8;s5s9s14;s10s12s14;s15;s16;s17;d5;s5;s13;s1;s3;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:-4.5316,.8935,0;-3.5316,.888,0;-7.3267,-.7406,0;-6.3892,-1.0887,0;1.1428,1.4754,0;-.5086,-.8754,0;-3.5356,-.8539,0;-4.5433,-.8462,0;;-1.5202,-.8698,0;-2.0126,1.7601,0;-3.0336,.0142,0;-3.0211,1.761,0;-1.5126,.8788,0;-5.0414,.0275,0;-.5031,.8809,0;-2.0212,.0035,0;-5.8026,.676,0;-.8067,2.6044,0;-2.5154,.8728,0;1.3189,2.4598,0;1.9073,.8308,0;-3.9594,2.1068,0;-4.7786,1.3282,0;-7.4103,-.2477,0;-7.7118,-1.0595,0;-6.3056,-1.5817,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-3.0663,-1.0263,0;-3.625,-1.3458,0;-4.4599,-1.3392,0;-5.0142,-1.0143,0;.3843,.3198,0;.3819,-.3227,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-3.5336,.0158,0;-2.9331,2.2532,0;-1.2628,.4457,0;-6.1269,.2954,0;-5.4784,1.0566,0;-6.1832,1.0002,0;-1.2991,2.5176,0;-.3143,2.6911,0;-.8934,3.0968,0;-2.9501,.6257,0;-2.0807,1.1199,0;-2.7625,1.3075,0;2.3776,1.0007,0;-4.0443,2.5995,0;
Duplicates	ChEBI181099_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181099_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181099_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181099_s0.sdf