CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15690_s0 (5084)

Formula C₂₁H₃₀O₃

MW 330.47

InChIKey HIXLXYQKUSOMDM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.6943

PSA 54.37

MR 95.1728

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.52589

PM7_Total_Energy_ev -3870.78136

PM7_Electronic_Energy_ev -33976.89568

PM7_Dipole_Debye 4.89538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.766

PM7_LUMO_Energy_ev -0.011

PM7_COSMO_Area_square_ang 330.54

PM7_COSMO_Volue_cubic_ang 421.83

PM7_Electron_Affinity_ev 0.011

PM7_Ionization_Energy_ev 9.766

PM7_Energy_Gap_ev 9.755

PM7_Global_Hardness_ev 4.8775

PM7_Global_Softness_ev 0.20502306509482318

PM7_Chemical_Potential_ev -4.8885

PM7_Electronigativity_ev 4.8885

PM7_Back_Donation_Energy_ev -1.219375

PM7_Electrophilicity_ev 2.449762403895438

OPENEYE_Name (2~{S})-2-[(8~{R},9~{S},10~{R},13~{S},14~{R},17~{S})-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-acetaldehyde

SMILES C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4C(C=O)O)C

Canonical_SMILES O=C[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@@H]2CCC2=CC(=O)CC[C@]12C)O

InChI 1/C21H30O3/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/h11-12,15-19,24H,3-10H2,1-2H3

InChI_3D 1S/C21H30O3/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/h11-12,15-19,24H,3-10H2,1-2H3/t15-,16-,17+,18-,19-,20+,21+/m1/s1

AuxInfo 1/0/N:19,20,5,7,9,11,6,10,8,12,1,4,2,3,13,15,14,16,21,17,18,23,22,24/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;;s9;s10;s7;s10s13;s9s13;s11;s2s8s14;s12s15s16;s17;s18;s4s16;d3;d4;s21;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s24;/rC:.8679,-.4977,0;1.7371,0,0;;3.4464,5.1306,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.0908,4.366,0;-.8653,-.5013,0;3.7863,6.071,0;4.8555,5.0105,0;.8677,-.9977,0;2.9541,5.0427,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.7085,4.0437,0;4.7675,5.5027,0;

Duplicates ChEBI15690_s0;ChEBI16973_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15690_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15690_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15690_s0.sdf

Formula	C₂₁H₃₀O₃
MW	330.47
InChIKey	HIXLXYQKUSOMDM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.6943
PSA	54.37
MR	95.1728
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.52589
PM7_Total_Energy_ev	-3870.78136
PM7_Electronic_Energy_ev	-33976.89568
PM7_Dipole_Debye	4.89538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.766
PM7_LUMO_Energy_ev	-0.011
PM7_COSMO_Area_square_ang	330.54
PM7_COSMO_Volue_cubic_ang	421.83
PM7_Electron_Affinity_ev	0.011
PM7_Ionization_Energy_ev	9.766
PM7_Energy_Gap_ev	9.755
PM7_Global_Hardness_ev	4.8775
PM7_Global_Softness_ev	0.20502306509482318
PM7_Chemical_Potential_ev	-4.8885
PM7_Electronigativity_ev	4.8885
PM7_Back_Donation_Energy_ev	-1.219375
PM7_Electrophilicity_ev	2.449762403895438
OPENEYE_Name	(2~{S})-2-[(8~{R},9~{S},10~{R},13~{S},14~{R},17~{S})-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-acetaldehyde
SMILES	C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4C(C=O)O)C
Canonical_SMILES	O=C[C@H]([C@H]1CC[C@H]2[C@]1(C)CC[C@H]1[C@@H]2CCC2=CC(=O)CC[C@]12C)O
InChI	1/C21H30O3/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/h11-12,15-19,24H,3-10H2,1-2H3
InChI_3D	1S/C21H30O3/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/h11-12,15-19,24H,3-10H2,1-2H3/t15-,16-,17+,18-,19-,20+,21+/m1/s1
AuxInfo	1/0/N:19,20,5,7,9,11,6,10,8,12,1,4,2,3,13,15,14,16,21,17,18,23,22,24/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;;s9;s10;s7;s10s13;s9s13;s11;s2s8s14;s12s15s16;s17;s18;s4s16;d3;d4;s21;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s24;/rC:.8679,-.4977,0;1.7371,0,0;;3.4464,5.1306,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.0908,4.366,0;-.8653,-.5013,0;3.7863,6.071,0;4.8555,5.0105,0;.8677,-.9977,0;2.9541,5.0427,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.7085,4.0437,0;4.7675,5.5027,0;
Duplicates	ChEBI15690_s0;ChEBI16973_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15690_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15690_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15690_s0.sdf