CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178721 (94824)

Formula C₂₄H₃₆O₄

MW 388.55

InChIKey JHFXTNJNQOZGEJ-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 4.6062

PSA 74.6

MR 111.166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.07936

PM7_Total_Energy_ev -4616.90683

PM7_Electronic_Energy_ev -42702.64716

PM7_Dipole_Debye 4.1184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.724

PM7_LUMO_Energy_ev -0.162

PM7_COSMO_Area_square_ang 394.31

PM7_COSMO_Volue_cubic_ang 501.46

PM7_Electron_Affinity_ev 0.162

PM7_Ionization_Energy_ev 9.724

PM7_Energy_Gap_ev 9.562

PM7_Global_Hardness_ev 4.781

PM7_Global_Softness_ev 0.20916126333403054

PM7_Chemical_Potential_ev -4.943

PM7_Electronigativity_ev 4.943

PM7_Back_Donation_Energy_ev -1.19525

PM7_Electrophilicity_ev 2.555244614097469

OPENEYE_Name (4~{R})-4-[(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1=O)CCC4C(C)CCC(=O)O)C)C)O

Canonical_SMILES O[C@H]1CC[C@]2(C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=O)O)C)C)C1)C

InChI 1/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h13-14,16-19,22,25H,4-12H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h13-14,16-19,22,25H,4-12H2,1-3H3,(H,27,28)/t14-,16+,17-,18+,19+,22+,23+,24-/m1/s1

AuxInfo 1/1/N:21,19,20,23,8,6,22,9,7,10,11,5,1,24,2,16,15,14,13,3,4,12,17,18,28,25,26,27/E:(27,28)/F:21,19,20,23,8,6,22,9,7,10,11,5,1,24,2,16,15,14,13,3,4,12,17,18,28,25,27,26/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;s6;;s9;s7;s3;s7s12;s6s12;s8;s5s9;s2s10s13;s11s14s15;s17;s18;;s4;s22;s15s21s23;d3;d4;s4;s16;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s27;s28;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;2.1574,6.6598,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;4.3402,-.4988,0;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;2.6036,-.9989,0;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;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;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;.8507,6.8663,0;-1.0876,-1.7334,0;

Duplicates ChEBI178721

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178721.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178721.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178721.sdf

Formula	C₂₄H₃₆O₄
MW	388.55
InChIKey	JHFXTNJNQOZGEJ-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	4.6062
PSA	74.6
MR	111.166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.07936
PM7_Total_Energy_ev	-4616.90683
PM7_Electronic_Energy_ev	-42702.64716
PM7_Dipole_Debye	4.1184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.724
PM7_LUMO_Energy_ev	-0.162
PM7_COSMO_Area_square_ang	394.31
PM7_COSMO_Volue_cubic_ang	501.46
PM7_Electron_Affinity_ev	0.162
PM7_Ionization_Energy_ev	9.724
PM7_Energy_Gap_ev	9.562
PM7_Global_Hardness_ev	4.781
PM7_Global_Softness_ev	0.20916126333403054
PM7_Chemical_Potential_ev	-4.943
PM7_Electronigativity_ev	4.943
PM7_Back_Donation_Energy_ev	-1.19525
PM7_Electrophilicity_ev	2.555244614097469
OPENEYE_Name	(4~{R})-4-[(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1=O)CCC4C(C)CCC(=O)O)C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC(=O)O)C)C)C1)C
InChI	1/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h13-14,16-19,22,25H,4-12H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h13-14,16-19,22,25H,4-12H2,1-3H3,(H,27,28)/t14-,16+,17-,18+,19+,22+,23+,24-/m1/s1
AuxInfo	1/1/N:21,19,20,23,8,6,22,9,7,10,11,5,1,24,2,16,15,14,13,3,4,12,17,18,28,25,26,27/E:(27,28)/F:21,19,20,23,8,6,22,9,7,10,11,5,1,24,2,16,15,14,13,3,4,12,17,18,28,25,27,26/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;s6;;s9;s7;s3;s7s12;s6s12;s8;s5s9;s2s10s13;s11s14s15;s17;s18;;s4;s22;s15s21s23;d3;d4;s4;s16;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s27;s28;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;2.1574,6.6598,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;4.3402,-.4988,0;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;2.6036,-.9989,0;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;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;.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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;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;.8507,6.8663,0;-1.0876,-1.7334,0;
Duplicates	ChEBI178721
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178721.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178721.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178721.sdf