CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187452 (101874)

Formula C₂₆H₄₄O₃

MW 404.63

InChIKey FFEXYSPMUAOYQN-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 9

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.48

logP 6.2873

PSA 57.53

MR 121.054

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.7069

PM7_Total_Energy_ev -4676.17383

PM7_Electronic_Energy_ev -46585.3977

PM7_Dipole_Debye 2.0559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.051

PM7_LUMO_Energy_ev 0.848

PM7_COSMO_Area_square_ang 425.26

PM7_COSMO_Volue_cubic_ang 546.57

PM7_Electron_Affinity_ev -0.848

PM7_Ionization_Energy_ev 10.051

PM7_Energy_Gap_ev 10.899

PM7_Global_Hardness_ev 5.4495

PM7_Global_Softness_ev 0.18350307367648408

PM7_Chemical_Potential_ev -4.6015

PM7_Electronigativity_ev 4.6015

PM7_Back_Donation_Energy_ev -1.362375

PM7_Electrophilicity_ev 1.9427288971465273

OPENEYE_Name (6~{R})-6-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-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]heptanoic acid

SMILES C(=O)(CCCCC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C)O

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

InChI 1/C26H44O3/c1-17(6-4-5-7-24(28)29)21-10-11-22-20-9-8-18-16-19(27)12-14-25(18,2)23(20)13-15-26(21,22)3/h17-23,27H,4-16H2,1-3H3,(H,28,29)/f/h28H

InChI_3D 1S/C26H44O3/c1-17(6-4-5-7-24(28)29)21-10-11-22-20-9-8-18-16-19(27)12-14-25(18,2)23(20)13-15-26(21,22)3/h17-23,27H,4-16H2,1-3H3,(H,28,29)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1

AuxInfo 1/1/N:21,19,20,24,23,25,22,2,3,6,4,7,5,9,8,10,26,11,16,12,15,13,14,1,17,18,29,27,28/E:(28,29)/F:21,19,20,24,23,25,22,2,3,6,4,7,5,9,8,10,26,11,16,12,15,13,14,1,17,18,29,28,27/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;;s5;s7;;s2s10;s3;s4s12;s5s12;s6;s7s10;s9s11s14;s8s13s15;s17;s18;;s1;s22;s23;s24;s15s21s25;d1;s1;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;/rC:7.9139,7.5884,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.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;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;7.1493,6.9439,0;6.3847,6.2994,0;5.6201,5.6549,0;4.8555,5.0105,0;4.0908,4.366,0;8.8544,7.2485,0;7.7381,8.5728,0;-.5953,-1.6456,0;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;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.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;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;7.4716,6.5616,0;6.8271,7.3262,0;6.7069,5.9171,0;6.0625,6.6817,0;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;8.1204,8.8951,0;-1.0876,-1.7334,0;

Duplicates ChEBI187452

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187452.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187452.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187452.sdf

Formula	C₂₆H₄₄O₃
MW	404.63
InChIKey	FFEXYSPMUAOYQN-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	9
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.48
logP	6.2873
PSA	57.53
MR	121.054
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.7069
PM7_Total_Energy_ev	-4676.17383
PM7_Electronic_Energy_ev	-46585.3977
PM7_Dipole_Debye	2.0559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.051
PM7_LUMO_Energy_ev	0.848
PM7_COSMO_Area_square_ang	425.26
PM7_COSMO_Volue_cubic_ang	546.57
PM7_Electron_Affinity_ev	-0.848
PM7_Ionization_Energy_ev	10.051
PM7_Energy_Gap_ev	10.899
PM7_Global_Hardness_ev	5.4495
PM7_Global_Softness_ev	0.18350307367648408
PM7_Chemical_Potential_ev	-4.6015
PM7_Electronigativity_ev	4.6015
PM7_Back_Donation_Energy_ev	-1.362375
PM7_Electrophilicity_ev	1.9427288971465273
OPENEYE_Name	(6~{R})-6-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-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]heptanoic acid
SMILES	C(=O)(CCCCC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCCC(=O)O)C)C)C
InChI	1/C26H44O3/c1-17(6-4-5-7-24(28)29)21-10-11-22-20-9-8-18-16-19(27)12-14-25(18,2)23(20)13-15-26(21,22)3/h17-23,27H,4-16H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C26H44O3/c1-17(6-4-5-7-24(28)29)21-10-11-22-20-9-8-18-16-19(27)12-14-25(18,2)23(20)13-15-26(21,22)3/h17-23,27H,4-16H2,1-3H3,(H,28,29)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
AuxInfo	1/1/N:21,19,20,24,23,25,22,2,3,6,4,7,5,9,8,10,26,11,16,12,15,13,14,1,17,18,29,27,28/E:(28,29)/F:21,19,20,24,23,25,22,2,3,6,4,7,5,9,8,10,26,11,16,12,15,13,14,1,17,18,29,28,27/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;;s5;s7;;s2s10;s3;s4s12;s5s12;s6;s7s10;s9s11s14;s8s13s15;s17;s18;;s1;s22;s23;s24;s15s21s25;d1;s1;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;/rC:7.9139,7.5884,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.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;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;7.1493,6.9439,0;6.3847,6.2994,0;5.6201,5.6549,0;4.8555,5.0105,0;4.0908,4.366,0;8.8544,7.2485,0;7.7381,8.5728,0;-.5953,-1.6456,0;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;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.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;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;7.4716,6.5616,0;6.8271,7.3262,0;6.7069,5.9171,0;6.0625,6.6817,0;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;8.1204,8.8951,0;-1.0876,-1.7334,0;
Duplicates	ChEBI187452
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187452.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187452.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187452.sdf