CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186682 (101184)

Formula C₂₄H₄₀O₅

MW 408.58

InChIKey ASTJGIPTRWBWLM-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 11

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

logP 3.4487

PSA 97.99

MR 113.763

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.26922

PM7_Total_Energy_ev -4966.6859

PM7_Electronic_Energy_ev -48840.14418

PM7_Dipole_Debye 4.31102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.015

PM7_LUMO_Energy_ev 0.917

PM7_COSMO_Area_square_ang 399.57

PM7_COSMO_Volue_cubic_ang 524.04

PM7_Electron_Affinity_ev -0.917

PM7_Ionization_Energy_ev 10.015

PM7_Energy_Gap_ev 10.932

PM7_Global_Hardness_ev 5.466

PM7_Global_Softness_ev 0.18294914013904134

PM7_Chemical_Potential_ev -4.549

PM7_Electronigativity_ev 4.549

PM7_Back_Donation_Energy_ev -1.3665

PM7_Electrophilicity_ev 1.8929199597511892

OPENEYE_Name (4~{R})-4-[(3~{R},5~{R},8~{S},9~{S},10~{S},11~{S},12~{R},13~{R},14~{S},17~{R})-3,11,12-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)(CCC(C1CCC2C1(C(C(C3C2CCC4C3(CCC(C4)O)C)O)O)C)C)O

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

InChI 1/C24H40O5/c1-13(4-9-19(26)27)17-7-8-18-16-6-5-14-12-15(25)10-11-23(14,2)20(16)21(28)22(29)24(17,18)3/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C24H40O5/c1-13(4-9-19(26)27)17-7-8-18-16-6-5-14-12-15(25)10-11-23(14,2)20(16)21(28)22(29)24(17,18)3/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17-,18+,20-,21+,22+,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,23,2,3,5,4,22,6,7,8,24,9,14,10,13,11,1,12,15,16,17,18,27,25,26,28,29/E:(26,27)/F:21,19,20,23,2,3,5,4,22,6,7,8,24,9,14,10,13,11,1,12,15,16,17,18,27,26,25,28,29/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;s2s8;s3;s4s10;s10;s5;s6s8;s12;s15;s7s9s12;s11s13s16;s17;s18;;s1;s22;s13s21s23;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;s23;s23;s24;s26;s27;s28;s29;/rC:6.3847,6.2994,0;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;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;2.5967,2.5196,0;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;4.8555,5.0105,0;4.0908,4.366,0;7.3251,5.9595,0;6.2089,7.2839,0;-.5953,-1.6456,0;1.6123,2.3437,0;2.3515,4.366,0;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;2.1698,.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;2.4257,2.9894,0;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;1.29,2.726,0;1.859,4.28,0;

Duplicates ChEBI186682;ChEBI186731;ChEBI186737;ChEBI187018

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186682.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186682.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186682.sdf

Formula	C₂₄H₄₀O₅
MW	408.58
InChIKey	ASTJGIPTRWBWLM-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	11
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
logP	3.4487
PSA	97.99
MR	113.763
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.26922
PM7_Total_Energy_ev	-4966.6859
PM7_Electronic_Energy_ev	-48840.14418
PM7_Dipole_Debye	4.31102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.015
PM7_LUMO_Energy_ev	0.917
PM7_COSMO_Area_square_ang	399.57
PM7_COSMO_Volue_cubic_ang	524.04
PM7_Electron_Affinity_ev	-0.917
PM7_Ionization_Energy_ev	10.015
PM7_Energy_Gap_ev	10.932
PM7_Global_Hardness_ev	5.466
PM7_Global_Softness_ev	0.18294914013904134
PM7_Chemical_Potential_ev	-4.549
PM7_Electronigativity_ev	4.549
PM7_Back_Donation_Energy_ev	-1.3665
PM7_Electrophilicity_ev	1.8929199597511892
OPENEYE_Name	(4~{R})-4-[(3~{R},5~{R},8~{S},9~{S},10~{S},11~{S},12~{R},13~{R},14~{S},17~{R})-3,11,12-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)(CCC(C1CCC2C1(C(C(C3C2CCC4C3(CCC(C4)O)C)O)O)C)C)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2[C@H](O)[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
InChI	1/C24H40O5/c1-13(4-9-19(26)27)17-7-8-18-16-6-5-14-12-15(25)10-11-23(14,2)20(16)21(28)22(29)24(17,18)3/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C24H40O5/c1-13(4-9-19(26)27)17-7-8-18-16-6-5-14-12-15(25)10-11-23(14,2)20(16)21(28)22(29)24(17,18)3/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17-,18+,20-,21+,22+,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,23,2,3,5,4,22,6,7,8,24,9,14,10,13,11,1,12,15,16,17,18,27,25,26,28,29/E:(26,27)/F:21,19,20,23,2,3,5,4,22,6,7,8,24,9,14,10,13,11,1,12,15,16,17,18,27,26,25,28,29/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;s2s8;s3;s4s10;s10;s5;s6s8;s12;s15;s7s9s12;s11s13s16;s17;s18;;s1;s22;s13s21s23;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;s23;s23;s24;s26;s27;s28;s29;/rC:6.3847,6.2994,0;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;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;2.5967,2.5196,0;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;4.8555,5.0105,0;4.0908,4.366,0;7.3251,5.9595,0;6.2089,7.2839,0;-.5953,-1.6456,0;1.6123,2.3437,0;2.3515,4.366,0;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;2.1698,.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;2.4257,2.9894,0;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;1.29,2.726,0;1.859,4.28,0;
Duplicates	ChEBI186682;ChEBI186731;ChEBI186737;ChEBI187018
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186682.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186682.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186682.sdf