CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34461_t0 (10970)

Formula C₂₁H₃₄O₃

MW 334.5

InChIKey CYKYBWRSLLXBOW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 3.5676

PSA 57.53

MR 96.6086

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.26108

PM7_Total_Energy_ev -3925.85653

PM7_Electronic_Energy_ev -35482.79124

PM7_Dipole_Debye 3.85924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.155

PM7_LUMO_Energy_ev 0.387

PM7_COSMO_Area_square_ang 341.98

PM7_COSMO_Volue_cubic_ang 434.59

PM7_Electron_Affinity_ev -0.387

PM7_Ionization_Energy_ev 10.155

PM7_Energy_Gap_ev 10.542

PM7_Global_Hardness_ev 5.271

PM7_Global_Softness_ev 0.1897173211914248

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -1.31775

PM7_Electrophilicity_ev 2.2627068867387594

OPENEYE_Name 2-hydroxy-1-[(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-3-hydroxy-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]ethanone

SMILES C(=O)(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)CO

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

InChI 1/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3

InChI_3D 1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1

AuxInfo 1/0/N:20,19,4,5,3,2,7,6,9,8,10,21,12,16,13,14,15,11,1,18,17,24,23,22/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;s6;s7;;s1s2;s4s10;s5;s3s13;s6s13;s7s10;s8s11s14;s9s12s15;s17;s18;s1;d1;s16;s21;s2;s2;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;s23;s24;/rC:6.3461,4.3663,0;6.0928,2.5162,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;5.2187,3.0279,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;6.0059,5.3067,0;7.3306,4.1908,0;-.5953,-1.6456,0;5.6657,6.247,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;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;-.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;1.1888,-.8812,0;.5468,-.881,0;4.8965,3.4102,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;-.4925,.0863,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.5357,5.1366,0;6.4761,5.4768,0;-1.0876,-1.7334,0;5.1734,6.3348,0;

Duplicates ChEBI34461_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34461_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34461_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34461_t0.sdf

Formula	C₂₁H₃₄O₃
MW	334.5
InChIKey	CYKYBWRSLLXBOW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	3.5676
PSA	57.53
MR	96.6086
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.26108
PM7_Total_Energy_ev	-3925.85653
PM7_Electronic_Energy_ev	-35482.79124
PM7_Dipole_Debye	3.85924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.155
PM7_LUMO_Energy_ev	0.387
PM7_COSMO_Area_square_ang	341.98
PM7_COSMO_Volue_cubic_ang	434.59
PM7_Electron_Affinity_ev	-0.387
PM7_Ionization_Energy_ev	10.155
PM7_Energy_Gap_ev	10.542
PM7_Global_Hardness_ev	5.271
PM7_Global_Softness_ev	0.1897173211914248
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-1.31775
PM7_Electrophilicity_ev	2.2627068867387594
OPENEYE_Name	2-hydroxy-1-[(3~{R},5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-3-hydroxy-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]ethanone
SMILES	C(=O)(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)CO
Canonical_SMILES	OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)O
InChI	1/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3
InChI_3D	1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1
AuxInfo	1/0/N:20,19,4,5,3,2,7,6,9,8,10,21,12,16,13,14,15,11,1,18,17,24,23,22/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;s6;s7;;s1s2;s4s10;s5;s3s13;s6s13;s7s10;s8s11s14;s9s12s15;s17;s18;s1;d1;s16;s21;s2;s2;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;s23;s24;/rC:6.3461,4.3663,0;6.0928,2.5162,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;5.2187,3.0279,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;6.0059,5.3067,0;7.3306,4.1908,0;-.5953,-1.6456,0;5.6657,6.247,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;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;-.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;1.1888,-.8812,0;.5468,-.881,0;4.8965,3.4102,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;-.4925,.0863,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.5357,5.1366,0;6.4761,5.4768,0;-1.0876,-1.7334,0;5.1734,6.3348,0;
Duplicates	ChEBI34461_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34461_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34461_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34461_t0.sdf