CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11371 (9136)

Formula C₂₁H₃₂O₃

MW 332.48

InChIKey DUHUCHOQIDJXAT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 59

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 3.2

logP 3.7742

PSA 54.37

MR 95.6468

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.3804

PM7_Total_Energy_ev -3898.9732

PM7_Electronic_Energy_ev -35215.52461

PM7_Dipole_Debye 2.61774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.722

PM7_LUMO_Energy_ev 0.71

PM7_COSMO_Area_square_ang 334.59

PM7_COSMO_Volue_cubic_ang 429.73

PM7_Electron_Affinity_ev -0.71

PM7_Ionization_Energy_ev 9.722

PM7_Energy_Gap_ev 10.432

PM7_Global_Hardness_ev 5.216

PM7_Global_Softness_ev 0.19171779141104295

PM7_Chemical_Potential_ev -4.506

PM7_Electronigativity_ev 4.506

PM7_Back_Donation_Energy_ev -1.304

PM7_Electrophilicity_ev 1.9463224693251533

OPENEYE_Name (3~{R},5~{S},8~{S},9~{S},10~{S},13~{S},14~{S},17~{S})-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one

SMILES C1(=O)CC2(C(CCC2C3C1C4(CCC(CC4CC3)O)C)C(=O)C)C

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

InChI 1/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3

InChI_3D 1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1

AuxInfo 1/0/N:19,21,20,6,7,4,5,8,9,10,3,2,13,16,14,12,15,1,11,18,17,23,24,22/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;s6;;s8;;s1;s2s4;s6s10;s7s11;s5s14;s8s10;s3s12s15;s9s11s13;s2;s17;s18;d1;d2;s16;s3;s3;s4;s4;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;s24;/rC:2.5967,2.5196,0;6.3461,4.3663,0;3.4743,3.0237,0;6.0928,2.5162,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;;4.349,2.5184,0;1.7358,1.0056,0;6.0059,5.3067,0;5.2163,2.0206,0;1.7356,2.7556,0;1.7301,3.0186,0;7.3306,4.1908,0;-.5953,-1.6456,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.6027,1.0123,0;4.8965,3.4102,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;-.4925,.0863,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7768,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;-1.0876,-1.7334,0;

Duplicates DB11371

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11371.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11371.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11371.sdf

Formula	C₂₁H₃₂O₃
MW	332.48
InChIKey	DUHUCHOQIDJXAT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	59
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	3.2
logP	3.7742
PSA	54.37
MR	95.6468
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.3804
PM7_Total_Energy_ev	-3898.9732
PM7_Electronic_Energy_ev	-35215.52461
PM7_Dipole_Debye	2.61774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.722
PM7_LUMO_Energy_ev	0.71
PM7_COSMO_Area_square_ang	334.59
PM7_COSMO_Volue_cubic_ang	429.73
PM7_Electron_Affinity_ev	-0.71
PM7_Ionization_Energy_ev	9.722
PM7_Energy_Gap_ev	10.432
PM7_Global_Hardness_ev	5.216
PM7_Global_Softness_ev	0.19171779141104295
PM7_Chemical_Potential_ev	-4.506
PM7_Electronigativity_ev	4.506
PM7_Back_Donation_Energy_ev	-1.304
PM7_Electrophilicity_ev	1.9463224693251533
OPENEYE_Name	(3~{R},5~{S},8~{S},9~{S},10~{S},13~{S},14~{S},17~{S})-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
SMILES	C1(=O)CC2(C(CCC2C3C1C4(CCC(CC4CC3)O)C)C(=O)C)C
Canonical_SMILES	O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
InChI	1/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3
InChI_3D	1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1
AuxInfo	1/0/N:19,21,20,6,7,4,5,8,9,10,3,2,13,16,14,12,15,1,11,18,17,23,24,22/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;s6;;s8;;s1;s2s4;s6s10;s7s11;s5s14;s8s10;s3s12s15;s9s11s13;s2;s17;s18;d1;d2;s16;s3;s3;s4;s4;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;s24;/rC:2.5967,2.5196,0;6.3461,4.3663,0;3.4743,3.0237,0;6.0928,2.5162,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;;4.349,2.5184,0;1.7358,1.0056,0;6.0059,5.3067,0;5.2163,2.0206,0;1.7356,2.7556,0;1.7301,3.0186,0;7.3306,4.1908,0;-.5953,-1.6456,0;3.1535,3.4072,0;3.796,3.4064,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.6027,1.0123,0;4.8965,3.4102,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;-.4925,.0863,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7768,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;-1.0876,-1.7334,0;
Duplicates	DB11371
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11371.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11371.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11371.sdf