CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34749 (11226)

Formula C₂₁H₂₈O₂

MW 312.45

InChIKey CHNXZKVNWQUJIB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 6

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 3.63

logP 3.8826

PSA 37.3

MR 93.1728

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.74555

PM7_Total_Energy_ev -3547.47222

PM7_Electronic_Energy_ev -30919.05188

PM7_Dipole_Debye 4.47761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.769

PM7_LUMO_Energy_ev -0.011

PM7_COSMO_Area_square_ang 325.29

PM7_COSMO_Volue_cubic_ang 409.93

PM7_Electron_Affinity_ev 0.011

PM7_Ionization_Energy_ev 9.769

PM7_Energy_Gap_ev 9.758

PM7_Global_Hardness_ev 4.879

PM7_Global_Softness_ev 0.20496003279360525

PM7_Chemical_Potential_ev -4.89

PM7_Electronigativity_ev 4.89

PM7_Back_Donation_Energy_ev -1.21975

PM7_Electrophilicity_ev 2.4505124000819842

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

SMILES C#CC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC43C)C)O

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

InChI 1/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3

InChI_3D 1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1

AuxInfo 1/0/N:1,20,21,2,6,8,7,11,10,9,13,12,3,4,5,14,15,16,18,19,17,22,23/rA:51cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;s5;s6;s7;;;s10;s11;s8;s11s14;s10s14;s2s12;s4s9s15;s13s16s17;s18;s19;d5;s17;s1;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s23;/rC:3.4464,5.1306,0;4.0908,4.366,0;.8679,-.4977,0;1.7371,0,0;;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;-.8653,-.5013,0;6.3461,4.3663,0;3.1241,5.5129,0;.8677,-.9977,0;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;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 ChEBI34749

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34749.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34749.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34749.sdf

Formula	C₂₁H₂₈O₂
MW	312.45
InChIKey	CHNXZKVNWQUJIB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	6
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	3.63
logP	3.8826
PSA	37.3
MR	93.1728
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.74555
PM7_Total_Energy_ev	-3547.47222
PM7_Electronic_Energy_ev	-30919.05188
PM7_Dipole_Debye	4.47761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.769
PM7_LUMO_Energy_ev	-0.011
PM7_COSMO_Area_square_ang	325.29
PM7_COSMO_Volue_cubic_ang	409.93
PM7_Electron_Affinity_ev	0.011
PM7_Ionization_Energy_ev	9.769
PM7_Energy_Gap_ev	9.758
PM7_Global_Hardness_ev	4.879
PM7_Global_Softness_ev	0.20496003279360525
PM7_Chemical_Potential_ev	-4.89
PM7_Electronigativity_ev	4.89
PM7_Back_Donation_Energy_ev	-1.21975
PM7_Electrophilicity_ev	2.4505124000819842
OPENEYE_Name	(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-ethynyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-3-one
SMILES	C#CC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC43C)C)O
Canonical_SMILES	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI	1/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3
InChI_3D	1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
AuxInfo	1/0/N:1,20,21,2,6,8,7,11,10,9,13,12,3,4,5,14,15,16,18,19,17,22,23/rA:51cCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;s5;s6;s7;;;s10;s11;s8;s11s14;s10s14;s2s12;s4s9s15;s13s16s17;s18;s19;d5;s17;s1;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s23;/rC:3.4464,5.1306,0;4.0908,4.366,0;.8679,-.4977,0;1.7371,0,0;;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;-.8653,-.5013,0;6.3461,4.3663,0;3.1241,5.5129,0;.8677,-.9977,0;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;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	ChEBI34749
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34749.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34749.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34749.sdf