CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3898 (1549)

Formula C₂₁H₃₆O₅

MW 368.51

InChIKey FFPUNPBUZDTHJI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 5

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 1.4451

PSA 101.15

MR 99.932

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.44321

PM7_Total_Energy_ev -4543.36284

PM7_Electronic_Energy_ev -42713.61931

PM7_Dipole_Debye 1.35636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.972

PM7_LUMO_Energy_ev 2.063

PM7_COSMO_Area_square_ang 354.1

PM7_COSMO_Volue_cubic_ang 462.87

PM7_Electron_Affinity_ev -2.063

PM7_Ionization_Energy_ev 9.972

PM7_Energy_Gap_ev 12.035

PM7_Global_Hardness_ev 6.0175

PM7_Global_Softness_ev 0.1661819692563357

PM7_Chemical_Potential_ev -3.9545

PM7_Electronigativity_ev 3.9545

PM7_Back_Donation_Energy_ev -1.504375

PM7_Electrophilicity_ev 1.299382654756959

OPENEYE_Name (3~{R},5~{R},8~{S},9~{S},10~{S},11~{S},13~{S},14~{S},17~{R})-17-[(1~{S})-1,2-dihydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,11,17-triol

SMILES C1CC2C3CCC(C3(CC(C2C4(C1CC(CC4)O)C)O)C)(C(CO)O)O

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

InChI 1/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3

InChI_3D 1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18-,19+,20+,21+/m1/s1

AuxInfo 1/0/N:18,19,1,2,4,3,5,6,7,8,20,9,13,10,11,14,21,12,15,16,17,25,22,23,26,24/rA:62cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s3;;;s1s7;s2;s3s10;s10;s4s7;s8s12;s5s9s12;s8s11;s6s16;s15;s16;;s17s20;s13;s14;s17;s20;s21;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;/rC:2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;.8679,-.4977,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;6.9904,5.1312,0;6.3461,4.3663,0;-.5953,-1.6456,0;1.9981,4.1641,0;4.0908,4.366,0;7.6346,5.896,0;7.1109,3.7221,0;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;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;1.1888,-.8812,0;.5468,-.881,0;3.1535,3.4072,0;3.796,3.4064,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;-.4925,.0863,0;2.1045,2.4317,0;.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;7.3728,4.809,0;6.608,5.4533,0;5.9637,4.6885,0;-1.0876,-1.7334,0;1.5057,4.2509,0;4.2608,4.8362,0;8.1268,5.8082,0;7.5811,3.8922,0;

Duplicates ChEBI3898;ChEBI89257;ChEBI185195;ChEBI187097

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3898.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3898.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3898.sdf

Formula	C₂₁H₃₆O₅
MW	368.51
InChIKey	FFPUNPBUZDTHJI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	5
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	1.4451
PSA	101.15
MR	99.932
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.44321
PM7_Total_Energy_ev	-4543.36284
PM7_Electronic_Energy_ev	-42713.61931
PM7_Dipole_Debye	1.35636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.972
PM7_LUMO_Energy_ev	2.063
PM7_COSMO_Area_square_ang	354.1
PM7_COSMO_Volue_cubic_ang	462.87
PM7_Electron_Affinity_ev	-2.063
PM7_Ionization_Energy_ev	9.972
PM7_Energy_Gap_ev	12.035
PM7_Global_Hardness_ev	6.0175
PM7_Global_Softness_ev	0.1661819692563357
PM7_Chemical_Potential_ev	-3.9545
PM7_Electronigativity_ev	3.9545
PM7_Back_Donation_Energy_ev	-1.504375
PM7_Electrophilicity_ev	1.299382654756959
OPENEYE_Name	(3~{R},5~{R},8~{S},9~{S},10~{S},11~{S},13~{S},14~{S},17~{R})-17-[(1~{S})-1,2-dihydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,11,17-triol
SMILES	C1CC2C3CCC(C3(CC(C2C4(C1CC(CC4)O)C)O)C)(C(CO)O)O
Canonical_SMILES	OC[C@@H]([C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)O
InChI	1/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3
InChI_3D	1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18-,19+,20+,21+/m1/s1
AuxInfo	1/0/N:18,19,1,2,4,3,5,6,7,8,20,9,13,10,11,14,21,12,15,16,17,25,22,23,26,24/rA:62cCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s3;;;s1s7;s2;s3s10;s10;s4s7;s8s12;s5s9s12;s8s11;s6s16;s15;s16;;s17s20;s13;s14;s17;s20;s21;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;/rC:2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;.8679,-.4977,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;6.9904,5.1312,0;6.3461,4.3663,0;-.5953,-1.6456,0;1.9981,4.1641,0;4.0908,4.366,0;7.6346,5.896,0;7.1109,3.7221,0;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;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;1.1888,-.8812,0;.5468,-.881,0;3.1535,3.4072,0;3.796,3.4064,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;-.4925,.0863,0;2.1045,2.4317,0;.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;7.3728,4.809,0;6.608,5.4533,0;5.9637,4.6885,0;-1.0876,-1.7334,0;1.5057,4.2509,0;4.2608,4.8362,0;8.1268,5.8082,0;7.5811,3.8922,0;
Duplicates	ChEBI3898;ChEBI89257;ChEBI185195;ChEBI187097
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3898.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3898.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3898.sdf