CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6722 (3011)

Formula C₂₂H₃₀O₃

MW 342.48

InChIKey VXIMPSPISRVBPZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

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 2.9

logP 4.0045

PSA 54.37

MR 99.5438

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.07557

PM7_Total_Energy_ev -3993.85413

PM7_Electronic_Energy_ev -35737.7193

PM7_Dipole_Debye 3.20831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.346

PM7_LUMO_Energy_ev -0.543

PM7_COSMO_Area_square_ang 344.39

PM7_COSMO_Volue_cubic_ang 437.29

PM7_Electron_Affinity_ev 0.543

PM7_Ionization_Energy_ev 9.346

PM7_Energy_Gap_ev 8.803

PM7_Global_Hardness_ev 4.4015

PM7_Global_Softness_ev 0.22719527433829376

PM7_Chemical_Potential_ev -4.9445

PM7_Electronigativity_ev 4.9445

PM7_Back_Donation_Energy_ev -1.100375

PM7_Electrophilicity_ev 2.7772441497216858

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

SMILES C1=C2C(=CC3C(C2(CCC1=O)C)CCC4(C3CCC4(C(=O)C)O)C)C

Canonical_SMILES O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C)C

InChI 1/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3

InChI_3D 1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3/t16-,17+,18+,20-,21+,22+/m1/s1

AuxInfo 1/0/N:19,20,21,22,7,10,9,8,12,11,2,1,4,6,5,13,14,15,3,16,18,17,24,23,25/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;;s5;s7;;;s9;s10;s2;s10s13;s9s13;s3s8s14;s6s11;s12s15s17;s4;s6;s16;s18;d5;d6;s17;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:.8679,-.4977,0;3.4748,.0023,0;1.7371,0,0;2.6037,-.4989,0;;6.3461,4.3663,0;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;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6036,-1.4989,0;7.3306,4.1908,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;6.0059,5.3067,0;4.0908,4.366,0;.8677,-.9977,0;3.9075,-.2483,0;-.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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;2.1036,-1.4988,0;3.1036,-1.499,0;2.6035,-1.9989,0;7.4184,4.6831,0;7.2428,3.6986,0;7.8228,4.1031,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;4.2608,4.8362,0;

Duplicates ChEBI6722

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6722.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6722.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6722.sdf

Formula	C₂₂H₃₀O₃
MW	342.48
InChIKey	VXIMPSPISRVBPZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
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	2.9
logP	4.0045
PSA	54.37
MR	99.5438
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.07557
PM7_Total_Energy_ev	-3993.85413
PM7_Electronic_Energy_ev	-35737.7193
PM7_Dipole_Debye	3.20831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.346
PM7_LUMO_Energy_ev	-0.543
PM7_COSMO_Area_square_ang	344.39
PM7_COSMO_Volue_cubic_ang	437.29
PM7_Electron_Affinity_ev	0.543
PM7_Ionization_Energy_ev	9.346
PM7_Energy_Gap_ev	8.803
PM7_Global_Hardness_ev	4.4015
PM7_Global_Softness_ev	0.22719527433829376
PM7_Chemical_Potential_ev	-4.9445
PM7_Electronigativity_ev	4.9445
PM7_Back_Donation_Energy_ev	-1.100375
PM7_Electrophilicity_ev	2.7772441497216858
OPENEYE_Name	(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1~{H}-cyclopenta[a]phenanthren-3-one
SMILES	C1=C2C(=CC3C(C2(CCC1=O)C)CCC4(C3CCC4(C(=O)C)O)C)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C)C
InChI	1/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3
InChI_3D	1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3/t16-,17+,18+,20-,21+,22+/m1/s1
AuxInfo	1/0/N:19,20,21,22,7,10,9,8,12,11,2,1,4,6,5,13,14,15,3,16,18,17,24,23,25/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;;s5;s7;;;s9;s10;s2;s10s13;s9s13;s3s8s14;s6s11;s12s15s17;s4;s6;s16;s18;d5;d6;s17;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:.8679,-.4977,0;3.4748,.0023,0;1.7371,0,0;2.6037,-.4989,0;;6.3461,4.3663,0;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;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6036,-1.4989,0;7.3306,4.1908,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;6.0059,5.3067,0;4.0908,4.366,0;.8677,-.9977,0;3.9075,-.2483,0;-.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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;2.1036,-1.4988,0;3.1036,-1.499,0;2.6035,-1.9989,0;7.4184,4.6831,0;7.2428,3.6986,0;7.8228,4.1031,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;4.2608,4.8362,0;
Duplicates	ChEBI6722
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6722.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6722.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6722.sdf