CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187012_s0 (101474)

Formula C₂₃H₄₀O₄

MW 380.57

InChIKey MEGHYHKXGSKUIU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 2.9663

PSA 80.92

MR 108.346

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.59841

PM7_Total_Energy_ev -4547.65429

PM7_Electronic_Energy_ev -43907.10949

PM7_Dipole_Debye 4.93623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.038

PM7_LUMO_Energy_ev 2.388

PM7_COSMO_Area_square_ang 380.66

PM7_COSMO_Volue_cubic_ang 494.08

PM7_Electron_Affinity_ev -2.388

PM7_Ionization_Energy_ev 10.038

PM7_Energy_Gap_ev 12.426

PM7_Global_Hardness_ev 6.213

PM7_Global_Softness_ev 0.16095284081764044

PM7_Chemical_Potential_ev -3.825

PM7_Electronigativity_ev 3.825

PM7_Back_Donation_Energy_ev -1.55325

PM7_Electrophilicity_ev 1.1774203283437952

OPENEYE_Name (3~{R},5~{S},8~{R},9~{R},10~{R},12~{S},13~{S},14~{R},17~{R})-17-[(1~{S},2~{R})-2,3-dihydroxy-1-methyl-propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,12-diol

SMILES C1CC2C3CCC(C3(C(CC2C4(C1CC(CC4)O)C)O)C)C(C)C(CO)O

Canonical_SMILES OC[C@@H]([C@H]([C@H]1CC[C@H]2[C@]1(C)[C@@H](O)C[C@@H]1[C@H]2CC[C@@H]2[C@@]1(C)CC[C@H](C2)O)C)O

InChI 1/C23H40O4/c1-13(20(26)12-24)17-6-7-18-16-5-4-14-10-15(25)8-9-22(14,2)19(16)11-21(27)23(17,18)3/h13-21,24-27H,4-12H2,1-3H3

InChI_3D 1S/C23H40O4/c1-13(20(26)12-24)17-6-7-18-16-5-4-14-10-15(25)8-9-22(14,2)19(16)11-21(27)23(17,18)3/h13-21,24-27H,4-12H2,1-3H3/t13-,14-,15+,16-,17+,18+,19+,20-,21-,22+,23+/m0/s1

AuxInfo 1/0/N:20,18,19,1,2,4,3,5,6,7,8,21,22,9,14,10,13,11,12,23,15,16,17,26,24,27,25/rA:67cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;;;s1s7;s2;s3s10;s8s10;s4;s5s7;s8;s6s9s12;s11s13s15;s16;s17;;;s13s20;s21s22;s14;s15;s21;s23;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;/rC:2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.6549,0;4.0908,4.366,0;4.8555,5.0105,0;-.5953,-1.6456,0;2.3515,4.366,0;6.3847,6.2994,0;5.5,4.2458,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;3.796,3.4064,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.2978,6.0373,0;5.9423,5.2726,0;3.7085,4.0437,0;4.5332,5.3928,0;-1.0876,-1.7334,0;1.859,4.28,0;6.2968,6.7916,0;5.9922,4.3338,0;

Duplicates ChEBI187012_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187012_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187012_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187012_s0.sdf

Formula	C₂₃H₄₀O₄
MW	380.57
InChIKey	MEGHYHKXGSKUIU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	2.9663
PSA	80.92
MR	108.346
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.59841
PM7_Total_Energy_ev	-4547.65429
PM7_Electronic_Energy_ev	-43907.10949
PM7_Dipole_Debye	4.93623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.038
PM7_LUMO_Energy_ev	2.388
PM7_COSMO_Area_square_ang	380.66
PM7_COSMO_Volue_cubic_ang	494.08
PM7_Electron_Affinity_ev	-2.388
PM7_Ionization_Energy_ev	10.038
PM7_Energy_Gap_ev	12.426
PM7_Global_Hardness_ev	6.213
PM7_Global_Softness_ev	0.16095284081764044
PM7_Chemical_Potential_ev	-3.825
PM7_Electronigativity_ev	3.825
PM7_Back_Donation_Energy_ev	-1.55325
PM7_Electrophilicity_ev	1.1774203283437952
OPENEYE_Name	(3~{R},5~{S},8~{R},9~{R},10~{R},12~{S},13~{S},14~{R},17~{R})-17-[(1~{S},2~{R})-2,3-dihydroxy-1-methyl-propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene-3,12-diol
SMILES	C1CC2C3CCC(C3(C(CC2C4(C1CC(CC4)O)C)O)C)C(C)C(CO)O
Canonical_SMILES	OC[C@@H]([C@H]([C@H]1CC[C@H]2[C@]1(C)[C@@H](O)C[C@@H]1[C@H]2CC[C@@H]2[C@@]1(C)CC[C@H](C2)O)C)O
InChI	1/C23H40O4/c1-13(20(26)12-24)17-6-7-18-16-5-4-14-10-15(25)8-9-22(14,2)19(16)11-21(27)23(17,18)3/h13-21,24-27H,4-12H2,1-3H3
InChI_3D	1S/C23H40O4/c1-13(20(26)12-24)17-6-7-18-16-5-4-14-10-15(25)8-9-22(14,2)19(16)11-21(27)23(17,18)3/h13-21,24-27H,4-12H2,1-3H3/t13-,14-,15+,16-,17+,18+,19+,20-,21-,22+,23+/m0/s1
AuxInfo	1/0/N:20,18,19,1,2,4,3,5,6,7,8,21,22,9,14,10,13,11,12,23,15,16,17,26,24,27,25/rA:67cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;;;s1s7;s2;s3s10;s8s10;s4;s5s7;s8;s6s9s12;s11s13s15;s16;s17;;;s13s20;s21s22;s14;s15;s21;s23;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;/rC:2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.6549,0;4.0908,4.366,0;4.8555,5.0105,0;-.5953,-1.6456,0;2.3515,4.366,0;6.3847,6.2994,0;5.5,4.2458,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;3.796,3.4064,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.2978,6.0373,0;5.9423,5.2726,0;3.7085,4.0437,0;4.5332,5.3928,0;-1.0876,-1.7334,0;1.859,4.28,0;6.2968,6.7916,0;5.9922,4.3338,0;
Duplicates	ChEBI187012_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187012_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187012_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187012_s0.sdf