CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187052_s0_t1 (101509)

Formula C₂₀H₂₆O₃

MW 314.42

InChIKey FBQOPRVJTMDLLL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.6427

PSA 60.69

MR 95.525

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.30845

PM7_Total_Energy_ev -3693.21777

PM7_Electronic_Energy_ev -31389.05385

PM7_Dipole_Debye 2.2324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.332

PM7_LUMO_Energy_ev -0.238

PM7_COSMO_Area_square_ang 319.15

PM7_COSMO_Volue_cubic_ang 397.97

PM7_Electron_Affinity_ev 0.238

PM7_Ionization_Energy_ev 8.332

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -4.285

PM7_Electronigativity_ev 4.285

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 2.2684982703236964

OPENEYE_Name (4~{b}~{S},8~{a}~{R})-2-allyl-4~{b},8,8-trimethyl-5,6,7,8~{a}-tetrahydrophenanthrene-1,3,4-triol

SMILES C1=CC2C(c3c1c(c(c(c3O)O)CC=C)O)(CCCC2(C)C)C

Canonical_SMILES C=CCc1c(O)c(O)c2c(c1O)C=C[C@H]1[C@]2(C)CCCC1(C)C

InChI 1/C20H26O3/c1-5-7-13-16(21)12-8-9-14-19(2,3)10-6-11-20(14,4)15(12)18(23)17(13)22/h5,8-9,14,21-23H,1,6-7,10-11H2,2-4H3

InChI_3D 1S/C20H26O3/c1-5-7-13-16(21)12-8-9-14-19(2,3)10-6-11-20(14,4)15(12)18(23)17(13)22/h5,8-9,14,21-23H,1,6-7,10-11H2,2-4H3/t14-,20+/m1/s1

AuxInfo 1/0/N:7,18,19,17,8,9,20,1,2,11,10,3,13,12,4,5,14,6,16,15,21,23,22/E:(2,3)/rA:49cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;s4;;d7;;s9;s9;s2;d5;d6s13;s4s10s12;s11s12;s15;s16;s16;s8s13;s5;s6;s14;s1;s2;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s23;/rC:-3.0211,1.761,0;-2.0126,1.7601,0;-3.5316,.888,0;-3.0336,.0142,0;-4.5316,.8935,0;-3.5356,-.8539,0;-7.5474,-.8211,0;-7.0414,.0414,0;-.5086,-.8754,0;-1.5202,-.8698,0;;-1.5126,.8788,0;-5.0414,.0275,0;-4.5433,-.8462,0;-2.0212,.0035,0;-.5031,.8809,0;-2.5154,.8728,0;-.6766,1.8657,0;1.1428,1.4754,0;-6.0414,.0345,0;-5.0255,1.763,0;-3.0392,-1.722,0;-5.049,-1.7089,0;-3.2697,2.1948,0;-1.7608,2.1921,0;-8.0473,-.8176,0;-7.3004,-1.2559,0;-7.2883,.4761,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;.3843,.3198,0;.3819,-.3227,0;-1.2628,.4457,0;-2.0807,1.1199,0;-2.9501,.6257,0;-2.7625,1.3075,0;-.1842,1.9525,0;-1.169,1.779,0;-.7633,2.3582,0;.9729,1.9457,0;1.3127,1.0052,0;1.6131,1.6453,0;-6.0379,.5344,0;-6.0449,-.4655,0;-5.5255,1.7665,0;-3.291,-2.154,0;-4.8018,-2.1436,0;

Duplicates ChEBI187052_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187052_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187052_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187052_s0_t1.sdf

Formula	C₂₀H₂₆O₃
MW	314.42
InChIKey	FBQOPRVJTMDLLL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.6427
PSA	60.69
MR	95.525
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.30845
PM7_Total_Energy_ev	-3693.21777
PM7_Electronic_Energy_ev	-31389.05385
PM7_Dipole_Debye	2.2324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.332
PM7_LUMO_Energy_ev	-0.238
PM7_COSMO_Area_square_ang	319.15
PM7_COSMO_Volue_cubic_ang	397.97
PM7_Electron_Affinity_ev	0.238
PM7_Ionization_Energy_ev	8.332
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-4.285
PM7_Electronigativity_ev	4.285
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	2.2684982703236964
OPENEYE_Name	(4~{b}~{S},8~{a}~{R})-2-allyl-4~{b},8,8-trimethyl-5,6,7,8~{a}-tetrahydrophenanthrene-1,3,4-triol
SMILES	C1=CC2C(c3c1c(c(c(c3O)O)CC=C)O)(CCCC2(C)C)C
Canonical_SMILES	C=CCc1c(O)c(O)c2c(c1O)C=C[C@H]1[C@]2(C)CCCC1(C)C
InChI	1/C20H26O3/c1-5-7-13-16(21)12-8-9-14-19(2,3)10-6-11-20(14,4)15(12)18(23)17(13)22/h5,8-9,14,21-23H,1,6-7,10-11H2,2-4H3
InChI_3D	1S/C20H26O3/c1-5-7-13-16(21)12-8-9-14-19(2,3)10-6-11-20(14,4)15(12)18(23)17(13)22/h5,8-9,14,21-23H,1,6-7,10-11H2,2-4H3/t14-,20+/m1/s1
AuxInfo	1/0/N:7,18,19,17,8,9,20,1,2,11,10,3,13,12,4,5,14,6,16,15,21,23,22/E:(2,3)/rA:49cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s3;s4;;d7;;s9;s9;s2;d5;d6s13;s4s10s12;s11s12;s15;s16;s16;s8s13;s5;s6;s14;s1;s2;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s23;/rC:-3.0211,1.761,0;-2.0126,1.7601,0;-3.5316,.888,0;-3.0336,.0142,0;-4.5316,.8935,0;-3.5356,-.8539,0;-7.5474,-.8211,0;-7.0414,.0414,0;-.5086,-.8754,0;-1.5202,-.8698,0;;-1.5126,.8788,0;-5.0414,.0275,0;-4.5433,-.8462,0;-2.0212,.0035,0;-.5031,.8809,0;-2.5154,.8728,0;-.6766,1.8657,0;1.1428,1.4754,0;-6.0414,.0345,0;-5.0255,1.763,0;-3.0392,-1.722,0;-5.049,-1.7089,0;-3.2697,2.1948,0;-1.7608,2.1921,0;-8.0473,-.8176,0;-7.3004,-1.2559,0;-7.2883,.4761,0;-.0394,-1.0481,0;-.5977,-1.3674,0;-1.4356,-1.3626,0;-1.9907,-1.0391,0;.3843,.3198,0;.3819,-.3227,0;-1.2628,.4457,0;-2.0807,1.1199,0;-2.9501,.6257,0;-2.7625,1.3075,0;-.1842,1.9525,0;-1.169,1.779,0;-.7633,2.3582,0;.9729,1.9457,0;1.3127,1.0052,0;1.6131,1.6453,0;-6.0379,.5344,0;-6.0449,-.4655,0;-5.5255,1.7665,0;-3.291,-2.154,0;-4.8018,-2.1436,0;
Duplicates	ChEBI187052_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187052_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187052_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187052_s0_t1.sdf