CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34464 (10974)

Formula C₂₁H₃₆O₃

MW 336.51

InChIKey SCPADBBISMMJAW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 3.5019

PSA 60.69

MR 97.6084

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.10999

PM7_Total_Energy_ev -3953.25004

PM7_Electronic_Energy_ev -37127.38512

PM7_Dipole_Debye 4.1339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.031

PM7_LUMO_Energy_ev 2.441

PM7_COSMO_Area_square_ang 340.03

PM7_COSMO_Volue_cubic_ang 443.47

PM7_Electron_Affinity_ev -2.441

PM7_Ionization_Energy_ev 10.031

PM7_Energy_Gap_ev 12.472

PM7_Global_Hardness_ev 6.236

PM7_Global_Softness_ev 0.1603592046183451

PM7_Chemical_Potential_ev -3.795

PM7_Electronigativity_ev 3.795

PM7_Back_Donation_Energy_ev -1.559

PM7_Electrophilicity_ev 1.1547486369467608

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

SMILES C1CC2C(CCC3(C2CCC3(C(C)O)O)C)C4(C1CC(CC4)O)C

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

InChI 1/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3

InChI_3D 1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1

AuxInfo 1/0/N:20,18,19,1,2,5,3,4,7,6,8,9,21,10,14,11,12,13,15,16,17,24,22,23/rA:60cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s5;s4;;s1s9;s2;s3s11;s4s11;s5s9;s7s10s12;s6s13;s8s16;s15;s16;;s17s20;s14;s17;s21;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;/rC:2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;6.0928,2.5162,0;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;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;4.0908,4.366,0;7.1109,3.7221,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.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;2.1698,.2505,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-.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;6.608,5.4533,0;7.3125,5.5136,0;7.3728,4.809,0;5.9637,4.6885,0;-1.0876,-1.7334,0;4.2608,4.8362,0;7.5811,3.8922,0;

Duplicates ChEBI34464

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34464.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34464.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34464.sdf

Formula	C₂₁H₃₆O₃
MW	336.51
InChIKey	SCPADBBISMMJAW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	3.5019
PSA	60.69
MR	97.6084
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.10999
PM7_Total_Energy_ev	-3953.25004
PM7_Electronic_Energy_ev	-37127.38512
PM7_Dipole_Debye	4.1339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.031
PM7_LUMO_Energy_ev	2.441
PM7_COSMO_Area_square_ang	340.03
PM7_COSMO_Volue_cubic_ang	443.47
PM7_Electron_Affinity_ev	-2.441
PM7_Ionization_Energy_ev	10.031
PM7_Energy_Gap_ev	12.472
PM7_Global_Hardness_ev	6.236
PM7_Global_Softness_ev	0.1603592046183451
PM7_Chemical_Potential_ev	-3.795
PM7_Electronigativity_ev	3.795
PM7_Back_Donation_Energy_ev	-1.559
PM7_Electrophilicity_ev	1.1547486369467608
OPENEYE_Name	(3~{R},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{R})-17-[(1~{S})-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILES	C1CC2C(CCC3(C2CCC3(C(C)O)O)C)C4(C1CC(CC4)O)C
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)[C@@H](O)C)C)C
InChI	1/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3
InChI_3D	1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1
AuxInfo	1/0/N:20,18,19,1,2,5,3,4,7,6,8,9,21,10,14,11,12,13,15,16,17,24,22,23/rA:60cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s3;s5;s4;;s1s9;s2;s3s11;s4s11;s5s9;s7s10s12;s6s13;s8s16;s15;s16;;s17s20;s14;s17;s21;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;/rC:2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;6.0928,2.5162,0;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;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;4.0908,4.366,0;7.1109,3.7221,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5055,0;6.0908,1.0061,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.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;2.1698,.2505,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-.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;6.608,5.4533,0;7.3125,5.5136,0;7.3728,4.809,0;5.9637,4.6885,0;-1.0876,-1.7334,0;4.2608,4.8362,0;7.5811,3.8922,0;
Duplicates	ChEBI34464
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34464.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34464.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34464.sdf