CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186796 (101281)

Formula C₂₄H₄₀O₆

MW 424.58

InChIKey BSGVQWDGISQETK-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 6

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.4195

PSA 118.22

MR 114.925

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.26576

PM7_Total_Energy_ev -5261.79137

PM7_Electronic_Energy_ev -51383.95992

PM7_Dipole_Debye 6.46236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.977

PM7_LUMO_Energy_ev 0.997

PM7_COSMO_Area_square_ang 412.04

PM7_COSMO_Volue_cubic_ang 537.46

PM7_Electron_Affinity_ev -0.997

PM7_Ionization_Energy_ev 9.977

PM7_Energy_Gap_ev 10.974

PM7_Global_Hardness_ev 5.487

PM7_Global_Softness_ev 0.1822489520685256

PM7_Chemical_Potential_ev -4.49

PM7_Electronigativity_ev 4.49

PM7_Back_Donation_Energy_ev -1.37175

PM7_Electrophilicity_ev 1.8370785492983415

OPENEYE_Name (4~{R})-4-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},12~{S},13~{S},14~{S},16~{R},17~{R})-3,7,12,16-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid

SMILES C(=O)(CCC(C1C(CC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)O)C)O

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

InChI 1/C24H40O6/c1-12(4-5-20(29)30)22-18(27)10-16-21-15(11-19(28)24(16,22)3)23(2)7-6-14(25)8-13(23)9-17(21)26/h12-19,21-22,25-28H,4-11H2,1-3H3,(H,29,30)/f/h29H

InChI_3D 1S/C24H40O6/c1-12(4-5-20(29)30)22-18(27)10-16-21-15(11-19(28)24(16,22)3)23(2)7-6-14(25)8-13(23)9-17(21)26/h12-19,21-22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15+,16+,17-,18-,19+,21-,22+,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,23,22,2,3,4,5,6,7,24,8,13,10,9,14,15,16,1,11,12,17,18,27,28,29,30,25,26/E:(29,30)/F:21,19,20,23,22,2,3,4,5,6,7,24,8,13,10,9,14,15,16,1,11,12,17,18,27,28,29,30,26,25/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;s4s5;s6;s7;s9s10;;s2s4;s5s11;s6s12;s7;s3s8s10;s9s12s16;s17;s18;;s1;s22;s12s21s23;d1;s1;s13;s14;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;s29;s30;/rC:6.3847,6.2994,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;6.0915,1.5061,0;2.5967,2.5196,0;1.7371,0,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;6.0928,2.5162,0;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;5.6201,5.655,0;4.8555,5.0105,0;4.0908,4.366,0;7.3251,5.9595,0;6.2089,7.2839,0;-.5953,-1.6456,0;4.0711,-1.643,0;6.6986,4.158,0;2.3515,4.366,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;6.585,2.428,0;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;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;6.5912,7.6061,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;7.1914,4.2426,0;1.859,4.28,0;

Duplicates ChEBI186796

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186796.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186796.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186796.sdf

Formula	C₂₄H₄₀O₆
MW	424.58
InChIKey	BSGVQWDGISQETK-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	6
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.4195
PSA	118.22
MR	114.925
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.26576
PM7_Total_Energy_ev	-5261.79137
PM7_Electronic_Energy_ev	-51383.95992
PM7_Dipole_Debye	6.46236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.977
PM7_LUMO_Energy_ev	0.997
PM7_COSMO_Area_square_ang	412.04
PM7_COSMO_Volue_cubic_ang	537.46
PM7_Electron_Affinity_ev	-0.997
PM7_Ionization_Energy_ev	9.977
PM7_Energy_Gap_ev	10.974
PM7_Global_Hardness_ev	5.487
PM7_Global_Softness_ev	0.1822489520685256
PM7_Chemical_Potential_ev	-4.49
PM7_Electronigativity_ev	4.49
PM7_Back_Donation_Energy_ev	-1.37175
PM7_Electrophilicity_ev	1.8370785492983415
OPENEYE_Name	(4~{R})-4-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},12~{S},13~{S},14~{S},16~{R},17~{R})-3,7,12,16-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C(=O)(CCC(C1C(CC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)O)C)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1C[C@H]([C@@H]2[C@@H](CCC(=O)O)C)O)C)O)C
InChI	1/C24H40O6/c1-12(4-5-20(29)30)22-18(27)10-16-21-15(11-19(28)24(16,22)3)23(2)7-6-14(25)8-13(23)9-17(21)26/h12-19,21-22,25-28H,4-11H2,1-3H3,(H,29,30)/f/h29H
InChI_3D	1S/C24H40O6/c1-12(4-5-20(29)30)22-18(27)10-16-21-15(11-19(28)24(16,22)3)23(2)7-6-14(25)8-13(23)9-17(21)26/h12-19,21-22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15+,16+,17-,18-,19+,21-,22+,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,23,22,2,3,4,5,6,7,24,8,13,10,9,14,15,16,1,11,12,17,18,27,28,29,30,25,26/E:(29,30)/F:21,19,20,23,22,2,3,4,5,6,7,24,8,13,10,9,14,15,16,1,11,12,17,18,27,28,29,30,26,25/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;s4s5;s6;s7;s9s10;;s2s4;s5s11;s6s12;s7;s3s8s10;s9s12s16;s17;s18;;s1;s22;s12s21s23;d1;s1;s13;s14;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s26;s27;s28;s29;s30;/rC:6.3847,6.2994,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;6.0915,1.5061,0;2.5967,2.5196,0;1.7371,0,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;6.0928,2.5162,0;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;5.6201,5.655,0;4.8555,5.0105,0;4.0908,4.366,0;7.3251,5.9595,0;6.2089,7.2839,0;-.5953,-1.6456,0;4.0711,-1.643,0;6.6986,4.158,0;2.3515,4.366,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;4.4764,1.0252,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;6.585,2.428,0;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;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;6.5912,7.6061,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;7.1914,4.2426,0;1.859,4.28,0;
Duplicates	ChEBI186796
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186796.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186796.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186796.sdf