CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193210 (106582)

Formula C₂₁H₃₄O₃

MW 334.5

InChIKey XCGDFVUIBHDDNK-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 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 2.38

logP 3.2779

PSA 60.69

MR 97.0964

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.53782

PM7_Total_Energy_ev -3925.67123

PM7_Electronic_Energy_ev -35495.03426

PM7_Dipole_Debye 4.95756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.242

PM7_LUMO_Energy_ev 1.244

PM7_COSMO_Area_square_ang 346.26

PM7_COSMO_Volue_cubic_ang 438.76

PM7_Electron_Affinity_ev -1.244

PM7_Ionization_Energy_ev 9.242

PM7_Energy_Gap_ev 10.486

PM7_Global_Hardness_ev 5.243

PM7_Global_Softness_ev 0.1907304978065993

PM7_Chemical_Potential_ev -3.999

PM7_Electronigativity_ev 3.999

PM7_Back_Donation_Energy_ev -1.31075

PM7_Electrophilicity_ev 1.5250811558268167

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

SMILES C1=C2C(CC(C3C2(CCC(C3)O)C)O)C4CCC(C4(C1)C)C(C)O

Canonical_SMILES O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1C2=CC[C@]2([C@H]1CC[C@@H]2[C@H](O)C)C)C

InChI 1/C21H34O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h7,12-16,18-19,22-24H,4-6,8-11H2,1-3H3

InChI_3D 1S/C21H34O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h7,12-16,18-19,22-24H,4-6,8-11H2,1-3H3/t12-,13+,14+,15-,16+,18-,19+,20-,21-/m1/s1

AuxInfo 1/0/N:20,19,18,5,4,6,1,7,3,9,8,21,14,10,13,11,2,12,15,17,16,24,22,23/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s6;;;s2s8;s4s10;s9;s5;s6s9;s8s12;s2s7s12;s3s11s13;s16;s17;;s13s20;s14;s15;s21;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;/rC:2.5967,2.5196,0;2.6012,1.5123,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4748,.0023,0;.8679,-.4977,0;3.4759,1.0071,0;4.3477,1.5084,0;1.7371,0,0;5.2187,3.0279,0;;2.6037,-.4989,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.9297,4.5571,0;4.5742,3.7925,0;-.5953,-1.6456,0;3.7278,-1.8401,0;5.3388,4.437,0;2.1634,2.7691,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;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;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;3.4764,1.5071,0;4.4764,1.0252,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.312,4.8794,0;3.5474,4.2349,0;3.6075,4.9394,0;4.1919,3.4703,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;5.8091,4.267,0;

Duplicates ChEBI193210

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193210.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193210.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193210.sdf

Formula	C₂₁H₃₄O₃
MW	334.5
InChIKey	XCGDFVUIBHDDNK-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	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	2.38
logP	3.2779
PSA	60.69
MR	97.0964
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.53782
PM7_Total_Energy_ev	-3925.67123
PM7_Electronic_Energy_ev	-35495.03426
PM7_Dipole_Debye	4.95756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.242
PM7_LUMO_Energy_ev	1.244
PM7_COSMO_Area_square_ang	346.26
PM7_COSMO_Volue_cubic_ang	438.76
PM7_Electron_Affinity_ev	-1.244
PM7_Ionization_Energy_ev	9.242
PM7_Energy_Gap_ev	10.486
PM7_Global_Hardness_ev	5.243
PM7_Global_Softness_ev	0.1907304978065993
PM7_Chemical_Potential_ev	-3.999
PM7_Electronigativity_ev	3.999
PM7_Back_Donation_Energy_ev	-1.31075
PM7_Electrophilicity_ev	1.5250811558268167
OPENEYE_Name	(3~{S},5~{S},6~{S},8~{S},10~{S},13~{S},14~{S},17~{S})-17-[(1~{R})-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,6-diol
SMILES	C1=C2C(CC(C3C2(CCC(C3)O)C)O)C4CCC(C4(C1)C)C(C)O
Canonical_SMILES	O[C@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1C2=CC[C@]2([C@H]1CC[C@@H]2[C@H](O)C)C)C
InChI	1/C21H34O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h7,12-16,18-19,22-24H,4-6,8-11H2,1-3H3
InChI_3D	1S/C21H34O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h7,12-16,18-19,22-24H,4-6,8-11H2,1-3H3/t12-,13+,14+,15-,16+,18-,19+,20-,21-/m1/s1
AuxInfo	1/0/N:20,19,18,5,4,6,1,7,3,9,8,21,14,10,13,11,2,12,15,17,16,24,22,23/rA:58cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s6;;;s2s8;s4s10;s9;s5;s6s9;s8s12;s2s7s12;s3s11s13;s16;s17;;s13s20;s14;s15;s21;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;/rC:2.5967,2.5196,0;2.6012,1.5123,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4748,.0023,0;.8679,-.4977,0;3.4759,1.0071,0;4.3477,1.5084,0;1.7371,0,0;5.2187,3.0279,0;;2.6037,-.4989,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.9297,4.5571,0;4.5742,3.7925,0;-.5953,-1.6456,0;3.7278,-1.8401,0;5.3388,4.437,0;2.1634,2.7691,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;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;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;3.4764,1.5071,0;4.4764,1.0252,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.312,4.8794,0;3.5474,4.2349,0;3.6075,4.9394,0;4.1919,3.4703,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;5.8091,4.267,0;
Duplicates	ChEBI193210
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193210.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193210.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193210.sdf