CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4606 (1835)

Formula C₂₃H₃₂O₂

MW 340.5

InChIKey LVHOURKCKUYIGK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 4.5187

PSA 37.3

MR 102.787

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.98385

PM7_Total_Energy_ev -3847.57833

PM7_Electronic_Energy_ev -35369.13305

PM7_Dipole_Debye 4.3808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.711

PM7_LUMO_Energy_ev 0.057

PM7_COSMO_Area_square_ang 361.39

PM7_COSMO_Volue_cubic_ang 450.43

PM7_Electron_Affinity_ev -0.057

PM7_Ionization_Energy_ev 9.711

PM7_Energy_Gap_ev 9.768

PM7_Global_Hardness_ev 4.884

PM7_Global_Softness_ev 0.20475020475020475

PM7_Chemical_Potential_ev -4.827

PM7_Electronigativity_ev 4.827

PM7_Back_Donation_Energy_ev -1.221

PM7_Electrophilicity_ev 2.3853326167076165

OPENEYE_Name (6~{S},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-17-hydroxy-6,10,13-trimethyl-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-3-one

SMILES C(#CC)C1(CCC2C1(CCC3C2CC(C4=CC(=O)CCC43C)C)C)O

Canonical_SMILES CC#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H](C2=CC(=O)CC[C@]12C)C

InChI 1/C23H32O2/c1-5-9-23(25)12-8-19-17-13-15(2)20-14-16(24)6-10-21(20,3)18(17)7-11-22(19,23)4/h14-15,17-19,25H,6-8,10-13H2,1-4H3

InChI_3D 1S/C23H32O2/c1-5-9-23(25)12-8-19-17-13-15(2)20-14-16(24)6-10-21(20,3)18(17)7-11-22(19,23)4/h14-15,17-19,25H,6-8,10-13H2,1-4H3/t15-,17+,18-,19-,21+,22-,23-/m0/s1

AuxInfo 1/0/N:20,21,22,23,2,6,9,8,1,7,11,10,12,3,13,5,16,14,15,4,18,19,17,24,25/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s5;s6;;;s8;s9;;s4s12;s9;s8;s12s14s15;s1s10;s4s7s14;s11s15s17;s2;s13;s18;s19;d5;s17;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;/rC:4.0908,4.366,0;3.4464,5.1306,0;.8679,-.4977,0;1.7371,0,0;;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4748,.0023,0;2.6037,-.4989,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.8019,5.8952,0;3.7278,-1.8401,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;6.3461,4.3663,0;.8677,-.9977,0;-.4922,.9178,0;-.1728,1.4748,0;.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;3.9673,.0885,0;3.6452,-.4678,0;2.2824,-.882,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;3.1842,6.2175,0;2.4196,5.573,0;2.4796,6.2775,0;3.3446,-2.1613,0;4.049,-2.2233,0;4.111,-1.519,0;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;6.176,4.8365,0;

Duplicates ChEBI4606

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4606.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4606.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4606.sdf

Formula	C₂₃H₃₂O₂
MW	340.5
InChIKey	LVHOURKCKUYIGK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	4.5187
PSA	37.3
MR	102.787
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.98385
PM7_Total_Energy_ev	-3847.57833
PM7_Electronic_Energy_ev	-35369.13305
PM7_Dipole_Debye	4.3808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.711
PM7_LUMO_Energy_ev	0.057
PM7_COSMO_Area_square_ang	361.39
PM7_COSMO_Volue_cubic_ang	450.43
PM7_Electron_Affinity_ev	-0.057
PM7_Ionization_Energy_ev	9.711
PM7_Energy_Gap_ev	9.768
PM7_Global_Hardness_ev	4.884
PM7_Global_Softness_ev	0.20475020475020475
PM7_Chemical_Potential_ev	-4.827
PM7_Electronigativity_ev	4.827
PM7_Back_Donation_Energy_ev	-1.221
PM7_Electrophilicity_ev	2.3853326167076165
OPENEYE_Name	(6~{S},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-17-hydroxy-6,10,13-trimethyl-17-prop-1-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-3-one
SMILES	C(#CC)C1(CCC2C1(CCC3C2CC(C4=CC(=O)CCC43C)C)C)O
Canonical_SMILES	CC#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H](C2=CC(=O)CC[C@]12C)C
InChI	1/C23H32O2/c1-5-9-23(25)12-8-19-17-13-15(2)20-14-16(24)6-10-21(20,3)18(17)7-11-22(19,23)4/h14-15,17-19,25H,6-8,10-13H2,1-4H3
InChI_3D	1S/C23H32O2/c1-5-9-23(25)12-8-19-17-13-15(2)20-14-16(24)6-10-21(20,3)18(17)7-11-22(19,23)4/h14-15,17-19,25H,6-8,10-13H2,1-4H3/t15-,17+,18-,19-,21+,22-,23-/m0/s1
AuxInfo	1/0/N:20,21,22,23,2,6,9,8,1,7,11,10,12,3,13,5,16,14,15,4,18,19,17,24,25/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s5;s6;;;s8;s9;;s4s12;s9;s8;s12s14s15;s1s10;s4s7s14;s11s15s17;s2;s13;s18;s19;d5;s17;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;/rC:4.0908,4.366,0;3.4464,5.1306,0;.8679,-.4977,0;1.7371,0,0;;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4748,.0023,0;2.6037,-.4989,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.8019,5.8952,0;3.7278,-1.8401,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;6.3461,4.3663,0;.8677,-.9977,0;-.4922,.9178,0;-.1728,1.4748,0;.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;3.9673,.0885,0;3.6452,-.4678,0;2.2824,-.882,0;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;3.1842,6.2175,0;2.4196,5.573,0;2.4796,6.2775,0;3.3446,-2.1613,0;4.049,-2.2233,0;4.111,-1.519,0;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;6.176,4.8365,0;
Duplicates	ChEBI4606
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4606.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4606.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4606.sdf