CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7628 (3416)

Formula C₂₂H₂₈O₃

MW 340.46

InChIKey IMONTRJLAWHYGT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 4.0633

PSA 43.37

MR 98.363

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.93318

PM7_Total_Energy_ev -3965.81119

PM7_Electronic_Energy_ev -34315.8766

PM7_Dipole_Debye 4.82679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.813

PM7_LUMO_Energy_ev -0.041

PM7_COSMO_Area_square_ang 355.12

PM7_COSMO_Volue_cubic_ang 438.06

PM7_Electron_Affinity_ev 0.041

PM7_Ionization_Energy_ev 9.813

PM7_Energy_Gap_ev 9.772

PM7_Global_Hardness_ev 4.886

PM7_Global_Softness_ev 0.20466639377814164

PM7_Chemical_Potential_ev -4.927

PM7_Electronigativity_ev 4.927

PM7_Back_Donation_Energy_ev -1.2215

PM7_Electrophilicity_ev 2.4841720221039707

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

SMILES C#CC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC43)C)OC(=O)C

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

InChI 1/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3

InChI_3D 1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1

AuxInfo 1/0/N:1,21,22,2,7,8,9,10,12,11,14,13,3,6,4,5,15,17,16,18,20,19,24,23,25/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;s5;s7;s8;;;s11;s12;s4s10;s9;s12s15s16;s11s16;s2s13;s14s18s19;s6;s20;d5;d6;s6s19;s1;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:3.4464,5.1306,0;4.0908,4.366,0;.8679,-.4977,0;1.7371,0,0;;6.0059,5.3067,0;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;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;6.6501,6.0715,0;5.2163,2.0206,0;-.8653,-.5013,0;5.0214,5.4822,0;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;1.3022,.7566,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;6.2677,6.3936,0;7.0325,5.7494,0;6.9722,6.4539,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;

Duplicates ChEBI7628;ChEBI181680_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7628.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7628.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7628.sdf

Formula	C₂₂H₂₈O₃
MW	340.46
InChIKey	IMONTRJLAWHYGT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	4.0633
PSA	43.37
MR	98.363
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.93318
PM7_Total_Energy_ev	-3965.81119
PM7_Electronic_Energy_ev	-34315.8766
PM7_Dipole_Debye	4.82679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.813
PM7_LUMO_Energy_ev	-0.041
PM7_COSMO_Area_square_ang	355.12
PM7_COSMO_Volue_cubic_ang	438.06
PM7_Electron_Affinity_ev	0.041
PM7_Ionization_Energy_ev	9.813
PM7_Energy_Gap_ev	9.772
PM7_Global_Hardness_ev	4.886
PM7_Global_Softness_ev	0.20466639377814164
PM7_Chemical_Potential_ev	-4.927
PM7_Electronigativity_ev	4.927
PM7_Back_Donation_Energy_ev	-1.2215
PM7_Electrophilicity_ev	2.4841720221039707
OPENEYE_Name	[(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILES	C#CC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC43)C)OC(=O)C
Canonical_SMILES	C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)OC(=O)C
InChI	1/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3
InChI_3D	1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1
AuxInfo	1/0/N:1,21,22,2,7,8,9,10,12,11,14,13,3,6,4,5,15,17,16,18,20,19,24,23,25/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;s5;s7;s8;;;s11;s12;s4s10;s9;s12s15s16;s11s16;s2s13;s14s18s19;s6;s20;d5;d6;s6s19;s1;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;/rC:3.4464,5.1306,0;4.0908,4.366,0;.8679,-.4977,0;1.7371,0,0;;6.0059,5.3067,0;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;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;6.6501,6.0715,0;5.2163,2.0206,0;-.8653,-.5013,0;5.0214,5.4822,0;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;1.3022,.7566,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;6.2677,6.3936,0;7.0325,5.7494,0;6.9722,6.4539,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;
Duplicates	ChEBI7628;ChEBI181680_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7628.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7628.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7628.sdf