CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI488147 (108752)

Formula C₂₅H₄₂O₅

MW 422.6

InChIKey XKZHNFLHDHLLRG-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.6947

PSA 97.99

MR 118.57

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -288.52815

PM7_Total_Energy_ev -5116.62651

PM7_Electronic_Energy_ev -51369.89669

PM7_Dipole_Debye 3.28323

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.908

PM7_LUMO_Energy_ev 0.931

PM7_COSMO_Area_square_ang 415.53

PM7_COSMO_Volue_cubic_ang 548.39

PM7_Electron_Affinity_ev -0.931

PM7_Ionization_Energy_ev 9.908

PM7_Energy_Gap_ev 10.839

PM7_Global_Hardness_ev 5.4195

PM7_Global_Softness_ev 0.1845188670541563

PM7_Chemical_Potential_ev -4.4885

PM7_Electronigativity_ev 4.4885

PM7_Back_Donation_Energy_ev -1.354875

PM7_Electrophilicity_ev 1.8587168788633637

OPENEYE_Name (2~{S},4~{R})-2-methyl-4-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,7,12-trihydroxy-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)(C(C)CC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)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]1CC[C@@H]2[C@@H](C[C@@H](C(=O)O)C)C)C)O)C

InChI 1/C25H42O5/c1-13(9-14(2)23(29)30)17-5-6-18-22-19(12-21(28)25(17,18)4)24(3)8-7-16(26)10-15(24)11-20(22)27/h13-22,26-28H,5-12H2,1-4H3,(H,29,30)/f/h29H

InChI_3D 1S/C25H42O5/c1-13(9-14(2)23(29)30)17-5-6-18-22-19(12-21(28)25(17,18)4)24(3)8-7-16(26)10-15(24)11-20(22)27/h13-22,26-28H,5-12H2,1-4H3,(H,29,30)/t13-,14+,15+,16-,17-,18+,19+,20-,21+,22+,24+,25-/m1/s1

AuxInfo 1/1/N:22,21,19,20,3,2,4,5,23,6,7,8,25,24,10,14,13,9,11,15,16,12,1,17,18,28,29,30,26,27/E:(29,30)/F:22,21,19,20,3,2,4,5,23,6,7,8,25,24,10,14,13,9,11,15,16,12,1,17,18,28,29,30,27,26/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s2;s6s7;s8;s9s11;s3;s4s6;s7s12;s8;s5s10s11;s9s13s16;s17;s18;;;;s1s21s23;s13s22s23;d1;s1;s14;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s27;s28;s29;s30;/rC:6.3847,6.2994,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.9756,6.4196,0;3.4464,5.1306,0;4.8555,5.0105,0;5.6201,5.655,0;4.0908,4.366,0;7.3251,5.9595,0;6.2089,7.2839,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;6.5915,1.5055,0;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;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;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;4.5933,6.0973,0;5.3579,6.7418,0;4.6533,6.8019,0;3.0641,4.8083,0;3.1241,5.5129,0;3.8287,5.4528,0;4.5332,5.3928,0;5.1777,4.6282,0;5.9423,5.2726,0;3.7085,4.0437,0;6.5912,7.6061,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;

Duplicates ChEBI488147

mol2_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000488000-0000488249/ChEBI488147.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000488000-0000488249/ChEBI488147.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000488000-0000488249/ChEBI488147.sdf

Formula	C₂₅H₄₂O₅
MW	422.6
InChIKey	XKZHNFLHDHLLRG-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.6947
PSA	97.99
MR	118.57
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-288.52815
PM7_Total_Energy_ev	-5116.62651
PM7_Electronic_Energy_ev	-51369.89669
PM7_Dipole_Debye	3.28323
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.908
PM7_LUMO_Energy_ev	0.931
PM7_COSMO_Area_square_ang	415.53
PM7_COSMO_Volue_cubic_ang	548.39
PM7_Electron_Affinity_ev	-0.931
PM7_Ionization_Energy_ev	9.908
PM7_Energy_Gap_ev	10.839
PM7_Global_Hardness_ev	5.4195
PM7_Global_Softness_ev	0.1845188670541563
PM7_Chemical_Potential_ev	-4.4885
PM7_Electronigativity_ev	4.4885
PM7_Back_Donation_Energy_ev	-1.354875
PM7_Electrophilicity_ev	1.8587168788633637
OPENEYE_Name	(2~{S},4~{R})-2-methyl-4-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,7,12-trihydroxy-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)(C(C)CC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)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]1CC[C@@H]2[C@@H](C[C@@H](C(=O)O)C)C)C)O)C
InChI	1/C25H42O5/c1-13(9-14(2)23(29)30)17-5-6-18-22-19(12-21(28)25(17,18)4)24(3)8-7-16(26)10-15(24)11-20(22)27/h13-22,26-28H,5-12H2,1-4H3,(H,29,30)/f/h29H
InChI_3D	1S/C25H42O5/c1-13(9-14(2)23(29)30)17-5-6-18-22-19(12-21(28)25(17,18)4)24(3)8-7-16(26)10-15(24)11-20(22)27/h13-22,26-28H,5-12H2,1-4H3,(H,29,30)/t13-,14+,15+,16-,17-,18+,19+,20-,21+,22+,24+,25-/m1/s1
AuxInfo	1/1/N:22,21,19,20,3,2,4,5,23,6,7,8,25,24,10,14,13,9,11,15,16,12,1,17,18,28,29,30,26,27/E:(29,30)/F:22,21,19,20,3,2,4,5,23,6,7,8,25,24,10,14,13,9,11,15,16,12,1,17,18,28,29,30,27,26/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s2;s6s7;s8;s9s11;s3;s4s6;s7s12;s8;s5s10s11;s9s13s16;s17;s18;;;;s1s21s23;s13s22s23;d1;s1;s14;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s27;s28;s29;s30;/rC:6.3847,6.2994,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.9756,6.4196,0;3.4464,5.1306,0;4.8555,5.0105,0;5.6201,5.655,0;4.0908,4.366,0;7.3251,5.9595,0;6.2089,7.2839,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;6.5915,1.5055,0;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;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;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;4.5933,6.0973,0;5.3579,6.7418,0;4.6533,6.8019,0;3.0641,4.8083,0;3.1241,5.5129,0;3.8287,5.4528,0;4.5332,5.3928,0;5.1777,4.6282,0;5.9423,5.2726,0;3.7085,4.0437,0;6.5912,7.6061,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;
Duplicates	ChEBI488147
mol2_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000488000-0000488249/ChEBI488147.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000488000-0000488249/ChEBI488147.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000450000-0000499999/Compound-0000488000-0000488249/ChEBI488147.sdf