CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197255_t1 (2540117)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey MXGXZWZQAARZSP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 2.6651

PSA 74.6

MR 93.4196

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.08808

PM7_Total_Energy_ev -4042.45467

PM7_Electronic_Energy_ev -36588.75114

PM7_Dipole_Debye 4.82982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.485

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 321.8

PM7_COSMO_Volue_cubic_ang 421.81

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 9.485

PM7_Energy_Gap_ev 8.976

PM7_Global_Hardness_ev 4.488

PM7_Global_Softness_ev 0.22281639928698752

PM7_Chemical_Potential_ev -4.997

PM7_Electronigativity_ev 4.997

PM7_Back_Donation_Energy_ev -1.122

PM7_Electrophilicity_ev 2.781863747771836

OPENEYE_Name (1~{R},2~{R},4~{a}~{S},4~{b}~{R},8~{a}~{R},10~{a}~{S})-1,8~{a}-dihydroxy-2,4~{b},8,8-tetramethyl-2-vinyl-1,3,4,4~{a},5,6,7,10~{a}-octahydrophenanthrene-9,10-dione

SMILES C12C(C(=O)C(=O)C3(C1(CCCC3(C)C)C)O)C(C(CC2)(C=C)C)O

Canonical_SMILES C=C[C@@]1(C)CC[C@H]2[C@@H]([C@H]1O)C(=O)C(=O)[C@@]1([C@]2(C)CCCC1(C)C)O

InChI 1/C20H30O4/c1-6-18(4)11-8-12-13(15(18)22)14(21)16(23)20(24)17(2,3)9-7-10-19(12,20)5/h6,12-13,15,22,24H,1,7-11H2,2-5H3

InChI_3D 1S/C20H30O4/c1-6-18(4)11-8-12-13(15(18)22)14(21)16(23)20(24)17(2,3)9-7-10-19(12,20)5/h6,12-13,15,22,24H,1,7-11H2,2-5H3/t12-,13+,15+,18-,19+,20+/m0/s1

AuxInfo 1/0/N:4,19,20,18,17,5,8,6,10,9,7,1,2,11,12,3,16,15,13,14,22,23,21,24/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d4;s1;s6;;s8;s8;s2s3;s2;s1s9;s3s13;s5s7s12;s10s14;s13;s15;s16;s16;d3;d11;s12;s14;s1;s2;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:3.0202,-.024,0;3.5288,.8513,0;2.0203,1.7335,0;7.3248,.7462,0;6.3865,1.092,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;1.5058,-.8814,0;;3.0288,1.7326,0;4.5383,.8534,0;2.0078,-.0133,0;1.5098,.8605,0;5.0414,-.0275,0;.5098,.866,0;1.0078,-.0102,0;6.3782,-1.1569,0;-1.1301,1.4768,0;.6898,1.8497,0;1.5231,2.6011,0;3.5324,2.5965,0;4.3648,1.8382,0;2.5098,.8549,0;3.5202,-.0254,0;3.78,1.2836,0;7.7091,1.066,0;7.4096,.2534,0;6.3017,1.5847,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.002,-1.0756,0;4.4437,-1.3949,0;.5815,-1.3667,0;.0272,-1.0418,0;1.9751,-1.0538,0;1.4164,-1.3733,0;-.3851,-.3189,0;-.3806,.3242,0;5.0086,1.0233,0;1.0062,-.5102,0;1.0094,.4898,0;.5078,-.0086,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;-1.3047,1.0083,0;-1.5987,1.6513,0;-.9556,1.9454,0;.198,1.9397,0;.7798,2.3415,0;1.1817,1.7596,0;4.7479,2.1596,0;2.7622,1.2865,0;

Duplicates CHEMBL5197255_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197255_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197255_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197255_t1.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	MXGXZWZQAARZSP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	2.6651
PSA	74.6
MR	93.4196
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.08808
PM7_Total_Energy_ev	-4042.45467
PM7_Electronic_Energy_ev	-36588.75114
PM7_Dipole_Debye	4.82982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.485
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	321.8
PM7_COSMO_Volue_cubic_ang	421.81
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	9.485
PM7_Energy_Gap_ev	8.976
PM7_Global_Hardness_ev	4.488
PM7_Global_Softness_ev	0.22281639928698752
PM7_Chemical_Potential_ev	-4.997
PM7_Electronigativity_ev	4.997
PM7_Back_Donation_Energy_ev	-1.122
PM7_Electrophilicity_ev	2.781863747771836
OPENEYE_Name	(1~{R},2~{R},4~{a}~{S},4~{b}~{R},8~{a}~{R},10~{a}~{S})-1,8~{a}-dihydroxy-2,4~{b},8,8-tetramethyl-2-vinyl-1,3,4,4~{a},5,6,7,10~{a}-octahydrophenanthrene-9,10-dione
SMILES	C12C(C(=O)C(=O)C3(C1(CCCC3(C)C)C)O)C(C(CC2)(C=C)C)O
Canonical_SMILES	C=C[C@@]1(C)CC[C@H]2[C@@H]([C@H]1O)C(=O)C(=O)[C@@]1([C@]2(C)CCCC1(C)C)O
InChI	1/C20H30O4/c1-6-18(4)11-8-12-13(15(18)22)14(21)16(23)20(24)17(2,3)9-7-10-19(12,20)5/h6,12-13,15,22,24H,1,7-11H2,2-5H3
InChI_3D	1S/C20H30O4/c1-6-18(4)11-8-12-13(15(18)22)14(21)16(23)20(24)17(2,3)9-7-10-19(12,20)5/h6,12-13,15,22,24H,1,7-11H2,2-5H3/t12-,13+,15+,18-,19+,20+/m0/s1
AuxInfo	1/0/N:4,19,20,18,17,5,8,6,10,9,7,1,2,11,12,3,16,15,13,14,22,23,21,24/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d4;s1;s6;;s8;s8;s2s3;s2;s1s9;s3s13;s5s7s12;s10s14;s13;s15;s16;s16;d3;d11;s12;s14;s1;s2;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s23;s24;/rC:3.0202,-.024,0;3.5288,.8513,0;2.0203,1.7335,0;7.3248,.7462,0;6.3865,1.092,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;1.5058,-.8814,0;;3.0288,1.7326,0;4.5383,.8534,0;2.0078,-.0133,0;1.5098,.8605,0;5.0414,-.0275,0;.5098,.866,0;1.0078,-.0102,0;6.3782,-1.1569,0;-1.1301,1.4768,0;.6898,1.8497,0;1.5231,2.6011,0;3.5324,2.5965,0;4.3648,1.8382,0;2.5098,.8549,0;3.5202,-.0254,0;3.78,1.2836,0;7.7091,1.066,0;7.4096,.2534,0;6.3017,1.5847,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.002,-1.0756,0;4.4437,-1.3949,0;.5815,-1.3667,0;.0272,-1.0418,0;1.9751,-1.0538,0;1.4164,-1.3733,0;-.3851,-.3189,0;-.3806,.3242,0;5.0086,1.0233,0;1.0062,-.5102,0;1.0094,.4898,0;.5078,-.0086,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;-1.3047,1.0083,0;-1.5987,1.6513,0;-.9556,1.9454,0;.198,1.9397,0;.7798,2.3415,0;1.1817,1.7596,0;4.7479,2.1596,0;2.7622,1.2865,0;
Duplicates	CHEMBL5197255_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197255_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197255_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197255_t1.sdf