CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00253 (204)

Formula C₂₂H₃₂O₃

MW 344.49

InChIKey GZENKSODFLBBHQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

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 2.97

logP 3.9403

PSA 54.37

MR 99.9798

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.92701

PM7_Total_Energy_ev -4021.18575

PM7_Electronic_Energy_ev -36843.09983

PM7_Dipole_Debye 3.20499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.766

PM7_LUMO_Energy_ev 0.005

PM7_COSMO_Area_square_ang 347.15

PM7_COSMO_Volue_cubic_ang 446.52

PM7_Electron_Affinity_ev -0.005

PM7_Ionization_Energy_ev 9.766

PM7_Energy_Gap_ev 9.771

PM7_Global_Hardness_ev 4.8855

PM7_Global_Softness_ev 0.20468734008801556

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -1.221375

PM7_Electrophilicity_ev 2.437752558591751

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

SMILES C1=C2C(CC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)C(=O)C)C

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

InChI 1/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3

InChI_3D 1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1

AuxInfo 1/0/N:20,19,21,22,7,8,5,6,9,1,10,11,4,3,14,12,13,2,16,15,17,18,24,23,25/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;s5;;s7;;;s2s9;s4s7;s8;s9s13;s14;s10s15;s2s6s15;s10s12s13;s4;s11;s17;s18;d3;d4;s16;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;5.2187,3.0279,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;6.0059,5.3067,0;3.7278,-1.8401,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;7.3306,4.1908,0;1.9981,4.1641,0;.8677,-.9977,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.2824,-.882,0;4.8965,3.4102,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;2.1045,2.4317,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;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;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;1.5057,4.2509,0;

Duplicates DB00253

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00253.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00253.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00253.sdf

Formula	C₂₂H₃₂O₃
MW	344.49
InChIKey	GZENKSODFLBBHQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
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	2.97
logP	3.9403
PSA	54.37
MR	99.9798
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.92701
PM7_Total_Energy_ev	-4021.18575
PM7_Electronic_Energy_ev	-36843.09983
PM7_Dipole_Debye	3.20499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.766
PM7_LUMO_Energy_ev	0.005
PM7_COSMO_Area_square_ang	347.15
PM7_COSMO_Volue_cubic_ang	446.52
PM7_Electron_Affinity_ev	-0.005
PM7_Ionization_Energy_ev	9.766
PM7_Energy_Gap_ev	9.771
PM7_Global_Hardness_ev	4.8855
PM7_Global_Softness_ev	0.20468734008801556
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-1.221375
PM7_Electrophilicity_ev	2.437752558591751
OPENEYE_Name	(6~{S},8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{S})-17-acetyl-11-hydroxy-6,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=C2C(CC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)C(=O)C)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
InChI	1/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3
InChI_3D	1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1
AuxInfo	1/0/N:20,19,21,22,7,8,5,6,9,1,10,11,4,3,14,12,13,2,16,15,17,18,24,23,25/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;s5;;s7;;;s2s9;s4s7;s8;s9s13;s14;s10s15;s2s6s15;s10s12s13;s4;s11;s17;s18;d3;d4;s16;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;5.2187,3.0279,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;6.0059,5.3067,0;3.7278,-1.8401,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;7.3306,4.1908,0;1.9981,4.1641,0;.8677,-.9977,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.2824,-.882,0;4.8965,3.4102,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;2.1045,2.4317,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;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;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;1.5057,4.2509,0;
Duplicates	DB00253
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00253.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00253.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00253.sdf