CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195460 (108530)

Formula C₂₁H₃₄O₃

MW 334.5

InChIKey CIUZTBJZAMUYJU-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 3

Unbranched_Chain 1

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 3.56

logP 3.7101

PSA 57.53

MR 96.6466

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.87772

PM7_Total_Energy_ev -3926.12046

PM7_Electronic_Energy_ev -36653.61483

PM7_Dipole_Debye 3.17492

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.712

PM7_LUMO_Energy_ev 0.993

PM7_COSMO_Area_square_ang 330.35

PM7_COSMO_Volue_cubic_ang 434.58

PM7_Electron_Affinity_ev -0.993

PM7_Ionization_Energy_ev 9.712

PM7_Energy_Gap_ev 10.705

PM7_Global_Hardness_ev 5.3525

PM7_Global_Softness_ev 0.18682858477347034

PM7_Chemical_Potential_ev -4.3595

PM7_Electronigativity_ev 4.3595

PM7_Back_Donation_Energy_ev -1.338125

PM7_Electrophilicity_ev 1.775361069593648

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

SMILES C(=O)(C1CCC2(C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)C

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

InChI 1/C21H34O3/c1-13(22)16-8-11-21(24)18-5-4-14-12-15(23)6-9-19(14,2)17(18)7-10-20(16,21)3/h14-18,23-24H,4-12H2,1-3H3

InChI_3D 1S/C21H34O3/c1-13(22)16-8-11-21(24)18-5-4-14-12-15(23)6-9-19(14,2)17(18)7-10-20(16,21)3/h14-18,23-24H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19+,20-,21+/m1/s1

AuxInfo 1/0/N:19,21,20,3,4,6,5,2,8,7,9,10,1,12,15,11,13,14,17,16,18,22,23,24/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s2;;s1s2;s3s10;s5;s4s13;s6s10;s7s11;s8s12s13;s9s14s16;s1;s16;s17;d1;s15;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s24;/rC:5.8629,3.7927,0;6.0928,2.5162,0;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;6.0915,1.5061,0;.8679,-.4977,0;5.2187,3.0279,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;;4.349,2.5184,0;1.7358,1.0056,0;4.3477,1.5084,0;6.8474,3.6172,0;5.2163,2.0206,0;.8686,.5076,0;5.5227,4.7331,0;-.5953,-1.6456,0;4.798,-.1827,0;6.2659,2.9853,0;6.585,2.428,0;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;6.5915,1.5055,0;6.0908,1.0061,0;1.1888,-.8812,0;.5468,-.881,0;4.8965,3.4102,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;-.4925,.0863,0;6.9352,4.1094,0;6.7597,3.125,0;7.3397,3.5294,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;-1.0876,-1.7334,0;5.2808,-.3128,0;

Duplicates ChEBI195460

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195460.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195460.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195460.sdf

Formula	C₂₁H₃₄O₃
MW	334.5
InChIKey	CIUZTBJZAMUYJU-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	3
Unbranched_Chain	1
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	3.56
logP	3.7101
PSA	57.53
MR	96.6466
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.87772
PM7_Total_Energy_ev	-3926.12046
PM7_Electronic_Energy_ev	-36653.61483
PM7_Dipole_Debye	3.17492
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.712
PM7_LUMO_Energy_ev	0.993
PM7_COSMO_Area_square_ang	330.35
PM7_COSMO_Volue_cubic_ang	434.58
PM7_Electron_Affinity_ev	-0.993
PM7_Ionization_Energy_ev	9.712
PM7_Energy_Gap_ev	10.705
PM7_Global_Hardness_ev	5.3525
PM7_Global_Softness_ev	0.18682858477347034
PM7_Chemical_Potential_ev	-4.3595
PM7_Electronigativity_ev	4.3595
PM7_Back_Donation_Energy_ev	-1.338125
PM7_Electrophilicity_ev	1.775361069593648
OPENEYE_Name	1-[(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{S})-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILES	C(=O)(C1CCC2(C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C(=O)C)C)C
InChI	1/C21H34O3/c1-13(22)16-8-11-21(24)18-5-4-14-12-15(23)6-9-19(14,2)17(18)7-10-20(16,21)3/h14-18,23-24H,4-12H2,1-3H3
InChI_3D	1S/C21H34O3/c1-13(22)16-8-11-21(24)18-5-4-14-12-15(23)6-9-19(14,2)17(18)7-10-20(16,21)3/h14-18,23-24H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19+,20-,21+/m1/s1
AuxInfo	1/0/N:19,21,20,3,4,6,5,2,8,7,9,10,1,12,15,11,13,14,17,16,18,22,23,24/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s5;s6;s2;;s1s2;s3s10;s5;s4s13;s6s10;s7s11;s8s12s13;s9s14s16;s1;s16;s17;d1;s15;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s24;/rC:5.8629,3.7927,0;6.0928,2.5162,0;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;6.0915,1.5061,0;.8679,-.4977,0;5.2187,3.0279,0;1.7371,0,0;2.6012,1.5123,0;3.4759,1.0071,0;;4.349,2.5184,0;1.7358,1.0056,0;4.3477,1.5084,0;6.8474,3.6172,0;5.2163,2.0206,0;.8686,.5076,0;5.5227,4.7331,0;-.5953,-1.6456,0;4.798,-.1827,0;6.2659,2.9853,0;6.585,2.428,0;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;6.5915,1.5055,0;6.0908,1.0061,0;1.1888,-.8812,0;.5468,-.881,0;4.8965,3.4102,0;2.1698,.2505,0;2.6027,1.0123,0;3.4764,1.5071,0;-.4925,.0863,0;6.9352,4.1094,0;6.7597,3.125,0;7.3397,3.5294,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;-1.0876,-1.7334,0;5.2808,-.3128,0;
Duplicates	ChEBI195460
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195460.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195460.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195460.sdf