CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08956_t0 (8578)

Formula C₂₁H₃₂O₃

MW 332.48

InChIKey USPYDUPOCUYHQL-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 3

Unbranched_Chain 2

Chiral_Centers 7

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 3.26

logP 3.7758

PSA 54.37

MR 95.6468

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.40258

PM7_Total_Energy_ev -3898.77354

PM7_Electronic_Energy_ev -34907.70444

PM7_Dipole_Debye 1.91729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.982

PM7_LUMO_Energy_ev 0.304

PM7_COSMO_Area_square_ang 336.58

PM7_COSMO_Volue_cubic_ang 430.55

PM7_Electron_Affinity_ev -0.304

PM7_Ionization_Energy_ev 9.982

PM7_Energy_Gap_ev 10.286

PM7_Global_Hardness_ev 5.143

PM7_Global_Softness_ev 0.19443904335990667

PM7_Chemical_Potential_ev -4.839

PM7_Electronigativity_ev 4.839

PM7_Back_Donation_Energy_ev -1.28575

PM7_Electrophilicity_ev 2.2764846393155747

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

SMILES C1(=O)CCC2(C(C1)CCC3C2CCC4(C3CCC4C(=O)CO)C)C

Canonical_SMILES OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2

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

InChI_3D 1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15+,16+,17+,18-,20+,21+/m1/s1

AuxInfo 1/0/N:19,20,8,9,7,6,3,10,5,11,4,21,13,1,14,15,16,12,2,17,18,24,22,23/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;;s6;;s8;;s10;s2s6;s4s8;s9;s7s14;s10s14;s5s13s16;s11s12s15;s17;s18;s2;d1;d2;s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s24;/rC:;6.3461,4.3663,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;5.2187,3.0279,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;6.0059,5.3067,0;-.8653,-.5013,0;7.3306,4.1908,0;5.6657,6.247,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.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;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.5357,5.1366,0;6.4761,5.4768,0;5.1734,6.3348,0;

Duplicates DB08956_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08956_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08956_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08956_t0.sdf

Formula	C₂₁H₃₂O₃
MW	332.48
InChIKey	USPYDUPOCUYHQL-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	3
Unbranched_Chain	2
Chiral_Centers	7
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	3.26
logP	3.7758
PSA	54.37
MR	95.6468
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.40258
PM7_Total_Energy_ev	-3898.77354
PM7_Electronic_Energy_ev	-34907.70444
PM7_Dipole_Debye	1.91729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.982
PM7_LUMO_Energy_ev	0.304
PM7_COSMO_Area_square_ang	336.58
PM7_COSMO_Volue_cubic_ang	430.55
PM7_Electron_Affinity_ev	-0.304
PM7_Ionization_Energy_ev	9.982
PM7_Energy_Gap_ev	10.286
PM7_Global_Hardness_ev	5.143
PM7_Global_Softness_ev	0.19443904335990667
PM7_Chemical_Potential_ev	-4.839
PM7_Electronigativity_ev	4.839
PM7_Back_Donation_Energy_ev	-1.28575
PM7_Electrophilicity_ev	2.2764846393155747
OPENEYE_Name	(5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES	C1(=O)CCC2(C(C1)CCC3C2CCC4(C3CCC4C(=O)CO)C)C
Canonical_SMILES	OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2
InChI	1/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3
InChI_3D	1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15+,16+,17+,18-,20+,21+/m1/s1
AuxInfo	1/0/N:19,20,8,9,7,6,3,10,5,11,4,21,13,1,14,15,16,12,2,17,18,24,22,23/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;;s6;;s8;;s10;s2s6;s4s8;s9;s7s14;s10s14;s5s13s16;s11s12s15;s17;s18;s2;d1;d2;s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s24;/rC:;6.3461,4.3663,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;3.4743,3.0237,0;5.2187,3.0279,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;6.0059,5.3067,0;-.8653,-.5013,0;7.3306,4.1908,0;5.6657,6.247,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.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;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.5357,5.1366,0;6.4761,5.4768,0;5.1734,6.3348,0;
Duplicates	DB08956_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08956_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08956_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08956_t0.sdf