CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192167_s0 (105822)

Formula C₂₇H₄₄O₃

MW 416.64

InChIKey XEJKSEBLFRAKDR-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 3

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 6.64

logP 6.4534

PSA 57.53

MR 125.387

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.07751

PM7_Total_Energy_ev -4797.56856

PM7_Electronic_Energy_ev -48418.2079

PM7_Dipole_Debye 3.1013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.933

PM7_LUMO_Energy_ev -0.244

PM7_COSMO_Area_square_ang 432.5

PM7_COSMO_Volue_cubic_ang 560.42

PM7_Electron_Affinity_ev 0.244

PM7_Ionization_Energy_ev 9.933

PM7_Energy_Gap_ev 9.689

PM7_Global_Hardness_ev 4.8445

PM7_Global_Softness_ev 0.20641965115078956

PM7_Chemical_Potential_ev -5.0885

PM7_Electronigativity_ev 5.0885

PM7_Back_Donation_Energy_ev -1.211125

PM7_Electrophilicity_ev 2.672394700175457

OPENEYE_Name (6~{R})-6-[(5~{S},7~{R},8~{R},9~{R},10~{R},13~{R},14~{R},17~{R})-7-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]-2-methylene-heptanoic acid

SMILES C=C(C(=O)O)CCCC(C1CCC2C1(CCC3C2C(CC4C3(CCCC4)C)O)C)C

Canonical_SMILES C[C@@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@H]2[C@H](O)C[C@H]2[C@@]1(C)CCCC2)CCCC(=C)C(=O)O

InChI 1/C27H44O3/c1-17(8-7-9-18(2)25(29)30)20-11-12-21-24-22(13-15-27(20,21)4)26(3)14-6-5-10-19(26)16-23(24)28/h17,19-24,28H,2,5-16H2,1,3-4H3,(H,29,30)/f/h29H

InChI_3D 1S/C27H44O3/c1-17(8-7-9-18(2)25(29)30)20-11-12-21-24-22(13-15-27(20,21)4)26(3)14-6-5-10-19(26)16-23(24)28/h17,19-24,28H,2,5-16H2,1,3-4H3,(H,29,30)/t17-,19+,20-,21-,22-,23-,24+,26-,27-/m1/s1

AuxInfo 1/1/N:23,1,21,22,4,5,25,26,24,6,9,7,8,10,11,12,27,2,13,17,14,15,18,16,3,19,20,30,28,29/E:(29,30)/F:23,1,21,22,4,5,25,26,24,6,9,7,8,10,11,12,27,2,13,17,14,15,18,16,3,19,20,30,29,28/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s4;;;s7;s5;s8;;s6s12;s7;s8;s14s15;s9;s12s16;s10s13s15;s11s14s17;s19;s20;;s2;s24;s25;s17s23s26;d3;s3;s18;s1;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;/rC:1.8528,8.3649,0;1.5129,7.4244,0;.5285,7.2486,0;;0,1.0056,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;.8679,1.5135,0;3.4743,3.0237,0;2.6037,-.4989,0;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;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;4.8555,5.0105,0;2.1574,6.6598,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;.1885,6.3082,0;-.116,8.0132,0;4.0711,-1.643,0;2.345,8.4528,0;1.5306,8.7472,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;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;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;2.2824,-.882,0;1.3044,.2505,0;4.4764,1.0252,0;2.1669,1.76,0;3.4764,1.5071,0;5.5408,3.4103,0;3.9673,.0885,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.2378,5.3327,0;5.1777,4.6282,0;2.5397,6.9821,0;1.7751,6.3376,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;-.6082,7.9253,0;4.5634,-1.7305,0;

Duplicates ChEBI192167_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192167_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192167_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192167_s0.sdf

Formula	C₂₇H₄₄O₃
MW	416.64
InChIKey	XEJKSEBLFRAKDR-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	3
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	6.64
logP	6.4534
PSA	57.53
MR	125.387
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.07751
PM7_Total_Energy_ev	-4797.56856
PM7_Electronic_Energy_ev	-48418.2079
PM7_Dipole_Debye	3.1013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.933
PM7_LUMO_Energy_ev	-0.244
PM7_COSMO_Area_square_ang	432.5
PM7_COSMO_Volue_cubic_ang	560.42
PM7_Electron_Affinity_ev	0.244
PM7_Ionization_Energy_ev	9.933
PM7_Energy_Gap_ev	9.689
PM7_Global_Hardness_ev	4.8445
PM7_Global_Softness_ev	0.20641965115078956
PM7_Chemical_Potential_ev	-5.0885
PM7_Electronigativity_ev	5.0885
PM7_Back_Donation_Energy_ev	-1.211125
PM7_Electrophilicity_ev	2.672394700175457
OPENEYE_Name	(6~{R})-6-[(5~{S},7~{R},8~{R},9~{R},10~{R},13~{R},14~{R},17~{R})-7-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]-2-methylene-heptanoic acid
SMILES	C=C(C(=O)O)CCCC(C1CCC2C1(CCC3C2C(CC4C3(CCCC4)C)O)C)C
Canonical_SMILES	C[C@@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@H]2[C@H](O)C[C@H]2[C@@]1(C)CCCC2)CCCC(=C)C(=O)O
InChI	1/C27H44O3/c1-17(8-7-9-18(2)25(29)30)20-11-12-21-24-22(13-15-27(20,21)4)26(3)14-6-5-10-19(26)16-23(24)28/h17,19-24,28H,2,5-16H2,1,3-4H3,(H,29,30)/f/h29H
InChI_3D	1S/C27H44O3/c1-17(8-7-9-18(2)25(29)30)20-11-12-21-24-22(13-15-27(20,21)4)26(3)14-6-5-10-19(26)16-23(24)28/h17,19-24,28H,2,5-16H2,1,3-4H3,(H,29,30)/t17-,19+,20-,21-,22-,23-,24+,26-,27-/m1/s1
AuxInfo	1/1/N:23,1,21,22,4,5,25,26,24,6,9,7,8,10,11,12,27,2,13,17,14,15,18,16,3,19,20,30,28,29/E:(29,30)/F:23,1,21,22,4,5,25,26,24,6,9,7,8,10,11,12,27,2,13,17,14,15,18,16,3,19,20,30,29,28/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;s4;s4;;;s7;s5;s8;;s6s12;s7;s8;s14s15;s9;s12s16;s10s13s15;s11s14s17;s19;s20;;s2;s24;s25;s17s23s26;d3;s3;s18;s1;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s30;/rC:1.8528,8.3649,0;1.5129,7.4244,0;.5285,7.2486,0;;0,1.0056,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;.8679,1.5135,0;3.4743,3.0237,0;2.6037,-.4989,0;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;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;4.8555,5.0105,0;2.1574,6.6598,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;.1885,6.3082,0;-.116,8.0132,0;4.0711,-1.643,0;2.345,8.4528,0;1.5306,8.7472,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;6.5915,1.5055,0;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;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;2.2824,-.882,0;1.3044,.2505,0;4.4764,1.0252,0;2.1669,1.76,0;3.4764,1.5071,0;5.5408,3.4103,0;3.9673,.0885,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.2378,5.3327,0;5.1777,4.6282,0;2.5397,6.9821,0;1.7751,6.3376,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;-.6082,7.9253,0;4.5634,-1.7305,0;
Duplicates	ChEBI192167_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192167_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192167_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192167_s0.sdf