CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187937 (102305)

Formula C₂₄H₄₀O₄

MW 392.58

InChIKey ZYUGWIRQWCNRJP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 11

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 3.563

PSA 77.76

MR 112.191

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.5853

PM7_Total_Energy_ev -4670.5807

PM7_Electronic_Energy_ev -45658.19357

PM7_Dipole_Debye 6.93874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.848

PM7_LUMO_Energy_ev 0.724

PM7_COSMO_Area_square_ang 395.72

PM7_COSMO_Volue_cubic_ang 512.95

PM7_Electron_Affinity_ev -0.724

PM7_Ionization_Energy_ev 9.848

PM7_Energy_Gap_ev 10.572

PM7_Global_Hardness_ev 5.286

PM7_Global_Softness_ev 0.18917896329928113

PM7_Chemical_Potential_ev -4.562

PM7_Electronigativity_ev 4.562

PM7_Back_Donation_Energy_ev -1.3215

PM7_Electrophilicity_ev 1.968581536133182

OPENEYE_Name (4~{R})-4-[(3~{R},5~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,7,12-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]pentanal

SMILES C(=O)CCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C

Canonical_SMILES O=CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@@H]2[C@]1(C)CC[C@H](C2)O)C

InChI 1/C24H40O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h10,14-22,26-28H,4-9,11-13H2,1-3H3

InChI_3D 1S/C24H40O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h10,14-22,26-28H,4-9,11-13H2,1-3H3/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1

AuxInfo 1/0/N:21,19,20,22,23,3,2,4,5,1,6,7,8,24,10,14,13,9,11,15,16,12,17,18,25,26,27,28/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s2;s6s7;s8;s9s11;s3;s4s6;s7s12;s8;s5s10s11;s9s13s16;s17;s18;;s1;s22;s13s21s23;d1;s14;s15;s16;s1;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;/rC:2.1574,6.6598,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;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;2.4973,7.6003,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;1.6652,6.5719,0;6.5915,1.5055,0;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;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;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;5.1777,4.6282,0;4.5332,5.3928,0;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;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;

Duplicates ChEBI187937;ChEBI193208

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187937.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187937.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187937.sdf

Formula	C₂₄H₄₀O₄
MW	392.58
InChIKey	ZYUGWIRQWCNRJP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	11
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	3.563
PSA	77.76
MR	112.191
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.5853
PM7_Total_Energy_ev	-4670.5807
PM7_Electronic_Energy_ev	-45658.19357
PM7_Dipole_Debye	6.93874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.848
PM7_LUMO_Energy_ev	0.724
PM7_COSMO_Area_square_ang	395.72
PM7_COSMO_Volue_cubic_ang	512.95
PM7_Electron_Affinity_ev	-0.724
PM7_Ionization_Energy_ev	9.848
PM7_Energy_Gap_ev	10.572
PM7_Global_Hardness_ev	5.286
PM7_Global_Softness_ev	0.18917896329928113
PM7_Chemical_Potential_ev	-4.562
PM7_Electronigativity_ev	4.562
PM7_Back_Donation_Energy_ev	-1.3215
PM7_Electrophilicity_ev	1.968581536133182
OPENEYE_Name	(4~{R})-4-[(3~{R},5~{R},7~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,7,12-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]pentanal
SMILES	C(=O)CCC(C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)C
Canonical_SMILES	O=CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@@H]2[C@]1(C)CC[C@H](C2)O)C
InChI	1/C24H40O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h10,14-22,26-28H,4-9,11-13H2,1-3H3
InChI_3D	1S/C24H40O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h10,14-22,26-28H,4-9,11-13H2,1-3H3/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1
AuxInfo	1/0/N:21,19,20,22,23,3,2,4,5,1,6,7,8,24,10,14,13,9,11,15,16,12,17,18,25,26,27,28/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;;s2;s6s7;s8;s9s11;s3;s4s6;s7s12;s8;s5s10s11;s9s13s16;s17;s18;;s1;s22;s13s21s23;d1;s14;s15;s16;s1;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;/rC:2.1574,6.6598,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.5967,2.5196,0;4.3477,1.5084,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;3.4743,3.0237,0;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;2.4973,7.6003,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.3515,4.366,0;1.6652,6.5719,0;6.5915,1.5055,0;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;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;4.4764,1.0252,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;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;5.1777,4.6282,0;4.5332,5.3928,0;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;-1.0876,-1.7334,0;4.5634,-1.7305,0;1.859,4.28,0;
Duplicates	ChEBI187937;ChEBI193208
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187937.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187937.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187937.sdf