CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181114_s0 (96796)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey UFEHYRPBLFGEJW-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 3.58

PSA 74.6

MR 94.0896

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.83149

PM7_Total_Energy_ev -4044.22988

PM7_Electronic_Energy_ev -35616.84606

PM7_Dipole_Debye 4.7109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.923

PM7_LUMO_Energy_ev -0.102

PM7_COSMO_Area_square_ang 331.48

PM7_COSMO_Volue_cubic_ang 425.71

PM7_Electron_Affinity_ev 0.102

PM7_Ionization_Energy_ev 9.923

PM7_Energy_Gap_ev 9.821

PM7_Global_Hardness_ev 4.9105

PM7_Global_Softness_ev 0.20364524997454433

PM7_Chemical_Potential_ev -5.0125

PM7_Electronigativity_ev 5.0125

PM7_Back_Donation_Energy_ev -1.227625

PM7_Electrophilicity_ev 2.5583093625903675

OPENEYE_Name (1~{S},4~{a}~{R},4~{b}~{R},7~{R},10~{a}~{S})-7-hydroxy-7-isopropyl-1,4~{a}-dimethyl-9-oxo-2,3,4,4~{b},5,6,10,10~{a}-octahydrophenanthrene-1-carboxylic acid

SMILES C1=C2C(=O)CC3C(CCCC3(C2CCC1(C(C)C)O)C)(C(=O)O)C

Canonical_SMILES O=C1C[C@H]2[C@]([C@@H]3C1=C[C@@](O)(CC3)C(C)C)(C)CCC[C@]2(C)C(=O)O

InChI 1/C20H30O4/c1-12(2)20(24)9-6-14-13(11-20)15(21)10-16-18(14,3)7-5-8-19(16,4)17(22)23/h11-12,14,16,24H,5-10H2,1-4H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H30O4/c1-12(2)20(24)9-6-14-13(11-20)15(21)10-16-18(14,3)7-5-8-19(16,4)17(22)23/h11-12,14,16,24H,5-10H2,1-4H3,(H,22,23)/t14-,16-,18+,19-,20-/m0/s1

AuxInfo 1/1/N:18,19,17,16,6,7,10,9,8,5,1,20,2,11,3,12,4,15,14,13,21,22,23,24/E:(1,2)(22,23)/F:18,19,17,16,6,7,10,9,8,5,1,20,2,11,3,12,4,15,14,13,21,23,22,24/E:(1,2)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s3;;;s7;s6;s6;s2s7;s5;s1s8;s4s9s12;s10s11s12;s14;s15;;;s13s18s19;d3;d4;s4;s13;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s23;s24;/rC:-4.5316,.8935,0;-3.5316,.888,0;-3.0211,1.761,0;1.1428,1.4754,0;-2.0126,1.7601,0;-.5086,-.8754,0;-3.5356,-.8539,0;-4.5433,-.8462,0;;-1.5202,-.8698,0;-3.0336,.0142,0;-1.5126,.8788,0;-5.0414,.0275,0;-.5031,.8809,0;-2.0212,.0035,0;-.8067,2.6044,0;-2.5154,.8728,0;-7.027,-.3185,0;-7.1594,-1.7265,0;-6.3892,-1.0887,0;-3.5183,2.6286,0;1.3189,2.4598,0;1.9073,.8308,0;-6.3736,1.1623,0;-4.7786,1.3282,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-.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;-3.5336,.0158,0;-1.2628,.4457,0;-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;-6.642,.0004,0;-7.346,.0666,0;-7.4121,-.6374,0;-7.4783,-1.3414,0;-7.5445,-2.0454,0;-6.8405,-2.1116,0;-6.0703,-1.4738,0;2.3776,1.0007,0;-6.2831,1.6541,0;

Duplicates ChEBI181114_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181114_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181114_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181114_s0.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	UFEHYRPBLFGEJW-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	3.58
PSA	74.6
MR	94.0896
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.83149
PM7_Total_Energy_ev	-4044.22988
PM7_Electronic_Energy_ev	-35616.84606
PM7_Dipole_Debye	4.7109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.923
PM7_LUMO_Energy_ev	-0.102
PM7_COSMO_Area_square_ang	331.48
PM7_COSMO_Volue_cubic_ang	425.71
PM7_Electron_Affinity_ev	0.102
PM7_Ionization_Energy_ev	9.923
PM7_Energy_Gap_ev	9.821
PM7_Global_Hardness_ev	4.9105
PM7_Global_Softness_ev	0.20364524997454433
PM7_Chemical_Potential_ev	-5.0125
PM7_Electronigativity_ev	5.0125
PM7_Back_Donation_Energy_ev	-1.227625
PM7_Electrophilicity_ev	2.5583093625903675
OPENEYE_Name	(1~{S},4~{a}~{R},4~{b}~{R},7~{R},10~{a}~{S})-7-hydroxy-7-isopropyl-1,4~{a}-dimethyl-9-oxo-2,3,4,4~{b},5,6,10,10~{a}-octahydrophenanthrene-1-carboxylic acid
SMILES	C1=C2C(=O)CC3C(CCCC3(C2CCC1(C(C)C)O)C)(C(=O)O)C
Canonical_SMILES	O=C1C[C@H]2[C@]([C@@H]3C1=C[C@@](O)(CC3)C(C)C)(C)CCC[C@]2(C)C(=O)O
InChI	1/C20H30O4/c1-12(2)20(24)9-6-14-13(11-20)15(21)10-16-18(14,3)7-5-8-19(16,4)17(22)23/h11-12,14,16,24H,5-10H2,1-4H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H30O4/c1-12(2)20(24)9-6-14-13(11-20)15(21)10-16-18(14,3)7-5-8-19(16,4)17(22)23/h11-12,14,16,24H,5-10H2,1-4H3,(H,22,23)/t14-,16-,18+,19-,20-/m0/s1
AuxInfo	1/1/N:18,19,17,16,6,7,10,9,8,5,1,20,2,11,3,12,4,15,14,13,21,22,23,24/E:(1,2)(22,23)/F:18,19,17,16,6,7,10,9,8,5,1,20,2,11,3,12,4,15,14,13,21,23,22,24/E:(1,2)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s3;;;s7;s6;s6;s2s7;s5;s1s8;s4s9s12;s10s11s12;s14;s15;;;s13s18s19;d3;d4;s4;s13;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s23;s24;/rC:-4.5316,.8935,0;-3.5316,.888,0;-3.0211,1.761,0;1.1428,1.4754,0;-2.0126,1.7601,0;-.5086,-.8754,0;-3.5356,-.8539,0;-4.5433,-.8462,0;;-1.5202,-.8698,0;-3.0336,.0142,0;-1.5126,.8788,0;-5.0414,.0275,0;-.5031,.8809,0;-2.0212,.0035,0;-.8067,2.6044,0;-2.5154,.8728,0;-7.027,-.3185,0;-7.1594,-1.7265,0;-6.3892,-1.0887,0;-3.5183,2.6286,0;1.3189,2.4598,0;1.9073,.8308,0;-6.3736,1.1623,0;-4.7786,1.3282,0;-2.0979,2.2528,0;-1.5419,1.9286,0;-.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;-3.5336,.0158,0;-1.2628,.4457,0;-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;-6.642,.0004,0;-7.346,.0666,0;-7.4121,-.6374,0;-7.4783,-1.3414,0;-7.5445,-2.0454,0;-6.8405,-2.1116,0;-6.0703,-1.4738,0;2.3776,1.0007,0;-6.2831,1.6541,0;
Duplicates	ChEBI181114_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181114_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181114_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181114_s0.sdf