CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185768 (100362)

Formula C₂₄H₃₈O₄

MW 390.56

InChIKey YGKAXBKDNMYWFU-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 9

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 3.92

logP 4.6861

PSA 74.6

MR 111.64

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.37005

PM7_Total_Energy_ev -4644.49507

PM7_Electronic_Energy_ev -44319.24219

PM7_Dipole_Debye 3.0176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.668

PM7_LUMO_Energy_ev 0.766

PM7_COSMO_Area_square_ang 393.75

PM7_COSMO_Volue_cubic_ang 509.46

PM7_Electron_Affinity_ev -0.766

PM7_Ionization_Energy_ev 9.668

PM7_Energy_Gap_ev 10.434

PM7_Global_Hardness_ev 5.217

PM7_Global_Softness_ev 0.19168104274487252

PM7_Chemical_Potential_ev -4.451

PM7_Electronigativity_ev 4.451

PM7_Back_Donation_Energy_ev -1.30425

PM7_Electrophilicity_ev 1.8987350009584052

OPENEYE_Name (4~{R})-4-[(3~{R},5~{R},8~{S},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

SMILES C1(=O)CC2(C(CCC2C(C)CCC(=O)O)C3C1C4(CCC(CC4CC3)O)C)C

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

InChI 1/C24H38O4/c1-14(4-9-21(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)22(17)20(26)13-24(18,19)3/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C24H38O4/c1-14(4-9-21(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)22(17)20(26)13-24(18,19)3/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,22-,23+,24-/m1/s1

AuxInfo 1/1/N:21,20,19,23,4,5,7,6,22,8,9,10,3,24,12,16,13,15,14,1,2,11,18,17,28,25,26,27/E:(27,28)/F:21,20,19,23,4,5,7,6,22,8,9,10,3,24,12,16,13,15,14,1,2,11,18,17,28,25,27,26/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;s6;;s8;;s1;s4s10;s5s11;s6s13;s7;s8s10;s3s14s15;s9s11s12;s17;s18;;s2;s22;s15s21s23;d1;d2;s2;s16;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;s27;s28;/rC:2.5967,2.5196,0;2.1574,6.6598,0;3.4743,3.0237,0;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;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;1.7356,2.7556,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;1.7301,3.0186,0;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;3.1535,3.4072,0;3.796,3.4064,0;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;2.6027,1.0123,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;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 ChEBI185768

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185768.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185768.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185768.sdf

Formula	C₂₄H₃₈O₄
MW	390.56
InChIKey	YGKAXBKDNMYWFU-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	9
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	3.92
logP	4.6861
PSA	74.6
MR	111.64
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.37005
PM7_Total_Energy_ev	-4644.49507
PM7_Electronic_Energy_ev	-44319.24219
PM7_Dipole_Debye	3.0176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.668
PM7_LUMO_Energy_ev	0.766
PM7_COSMO_Area_square_ang	393.75
PM7_COSMO_Volue_cubic_ang	509.46
PM7_Electron_Affinity_ev	-0.766
PM7_Ionization_Energy_ev	9.668
PM7_Energy_Gap_ev	10.434
PM7_Global_Hardness_ev	5.217
PM7_Global_Softness_ev	0.19168104274487252
PM7_Chemical_Potential_ev	-4.451
PM7_Electronigativity_ev	4.451
PM7_Back_Donation_Energy_ev	-1.30425
PM7_Electrophilicity_ev	1.8987350009584052
OPENEYE_Name	(4~{R})-4-[(3~{R},5~{R},8~{S},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1(=O)CC2(C(CCC2C(C)CCC(=O)O)C3C1C4(CCC(CC4CC3)O)C)C
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
InChI	1/C24H38O4/c1-14(4-9-21(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)22(17)20(26)13-24(18,19)3/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C24H38O4/c1-14(4-9-21(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)22(17)20(26)13-24(18,19)3/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,22-,23+,24-/m1/s1
AuxInfo	1/1/N:21,20,19,23,4,5,7,6,22,8,9,10,3,24,12,16,13,15,14,1,2,11,18,17,28,25,26,27/E:(27,28)/F:21,20,19,23,4,5,7,6,22,8,9,10,3,24,12,16,13,15,14,1,2,11,18,17,28,25,27,26/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;s6;;s8;;s1;s4s10;s5s11;s6s13;s7;s8s10;s3s14s15;s9s11s12;s17;s18;;s2;s22;s15s21s23;d1;d2;s2;s16;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;s27;s28;/rC:2.5967,2.5196,0;2.1574,6.6598,0;3.4743,3.0237,0;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;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;1.7356,2.7556,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;1.7301,3.0186,0;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;3.1535,3.4072,0;3.796,3.4064,0;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;2.6027,1.0123,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;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	ChEBI185768
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185768.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185768.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185768.sdf