CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04177 (4482)

Formula C₂₃H₃₄O₄

MW 374.52

InChIKey XZTUSOXSLKTKJQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 3.6043

PSA 66.76

MR 104.758

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.99867

PM7_Total_Energy_ev -4466.33296

PM7_Electronic_Energy_ev -42250.34849

PM7_Dipole_Debye 6.36973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.046

PM7_LUMO_Energy_ev -0.139

PM7_COSMO_Area_square_ang 356.67

PM7_COSMO_Volue_cubic_ang 468.98

PM7_Electron_Affinity_ev 0.139

PM7_Ionization_Energy_ev 10.046

PM7_Energy_Gap_ev 9.907

PM7_Global_Hardness_ev 4.9535

PM7_Global_Softness_ev 0.2018774603815484

PM7_Chemical_Potential_ev -5.0925

PM7_Electronigativity_ev 5.0925

PM7_Back_Donation_Energy_ev -1.238375

PM7_Electrophilicity_ev 2.617700237206016

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

SMILES C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5C4(CCC(C5)O)C)C)O

Canonical_SMILES O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C

InChI 1/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3

InChI_3D 1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1

AuxInfo 1/0/N:23,22,6,7,9,8,5,11,10,12,1,13,4,2,15,18,14,16,17,3,20,19,21,26,24,27,25/rA:61cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;;s8;s9;s5;;s2s5;s6s13;s8;s7s16;s9s13;s10s14;s11s15s16;s12s17s19;s19;s20;d3;s3s4;s18;s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s26;s27;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.6793,-1.2564,0;3.9394,-4.5177,0;3.1071,-3.9543,0;4.1663,-1.5077,0;6.6458,-3.2069,0;3.3278,-.941,0;5.8172,-2.6371,0;.607,-2.2639,0;5.6707,-4.6429,0;1.5883,-.8097,0;4.8401,-4.0832,0;4.0884,-2.512,0;3.1793,-2.9521,0;6.5725,-4.2098,0;2.4186,-1.3812,0;4.9146,-3.0804,0;2.3463,-2.3886,0;1.5173,-1.8145,0;5.7432,-3.6403,0;-1.2577,1.2604,0;.5008,1.5426,0;7.0464,-5.8944,0;1.774,-4.0424,0;-.2944,-.4041,0;1.5638,1.3845,0;1.7697,.7476,0;.5408,-.7759,0;.182,-1.3085,0;3.5912,-4.8765,0;4.2319,-4.9232,0;2.6222,-3.8325,0;2.903,-4.4108,0;4.6508,-1.6313,0;4.3711,-1.0516,0;7.1303,-3.3303,0;6.8524,-2.7515,0;3.6757,-.5819,0;3.0348,-.5358,0;6.1664,-2.2792,0;5.5238,-2.2322,0;.1082,-2.2281,0;.5712,-2.7626,0;5.3228,-5.002,0;5.963,-5.0486,0;1.9375,-.4519,0;4.4268,-3.8018,0;4.0505,-3.0106,0;3.2152,-2.4534,0;7.07,-4.1595,0;1.3007,-1.3639,0;1.0667,-2.0312,0;1.734,-2.2652,0;6.0231,-3.226,0;6.1575,-3.9202,0;5.4633,-4.0546,0;7.5309,-6.0178,0;1.283,-4.137,0;

Duplicates DB04177

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04177.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04177.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04177.sdf

Formula	C₂₃H₃₄O₄
MW	374.52
InChIKey	XZTUSOXSLKTKJQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	3.6043
PSA	66.76
MR	104.758
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.99867
PM7_Total_Energy_ev	-4466.33296
PM7_Electronic_Energy_ev	-42250.34849
PM7_Dipole_Debye	6.36973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.046
PM7_LUMO_Energy_ev	-0.139
PM7_COSMO_Area_square_ang	356.67
PM7_COSMO_Volue_cubic_ang	468.98
PM7_Electron_Affinity_ev	0.139
PM7_Ionization_Energy_ev	10.046
PM7_Energy_Gap_ev	9.907
PM7_Global_Hardness_ev	4.9535
PM7_Global_Softness_ev	0.2018774603815484
PM7_Chemical_Potential_ev	-5.0925
PM7_Electronigativity_ev	5.0925
PM7_Back_Donation_Energy_ev	-1.238375
PM7_Electrophilicity_ev	2.617700237206016
OPENEYE_Name	3-[(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one
SMILES	C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5C4(CCC(C5)O)C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C
InChI	1/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3
InChI_3D	1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
AuxInfo	1/0/N:23,22,6,7,9,8,5,11,10,12,1,13,4,2,15,18,14,16,17,3,20,19,21,26,24,27,25/rA:61cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s6;;;s8;s9;s5;;s2s5;s6s13;s8;s7s16;s9s13;s10s14;s11s15s16;s12s17s19;s19;s20;d3;s3s4;s18;s21;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s26;s27;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.6793,-1.2564,0;3.9394,-4.5177,0;3.1071,-3.9543,0;4.1663,-1.5077,0;6.6458,-3.2069,0;3.3278,-.941,0;5.8172,-2.6371,0;.607,-2.2639,0;5.6707,-4.6429,0;1.5883,-.8097,0;4.8401,-4.0832,0;4.0884,-2.512,0;3.1793,-2.9521,0;6.5725,-4.2098,0;2.4186,-1.3812,0;4.9146,-3.0804,0;2.3463,-2.3886,0;1.5173,-1.8145,0;5.7432,-3.6403,0;-1.2577,1.2604,0;.5008,1.5426,0;7.0464,-5.8944,0;1.774,-4.0424,0;-.2944,-.4041,0;1.5638,1.3845,0;1.7697,.7476,0;.5408,-.7759,0;.182,-1.3085,0;3.5912,-4.8765,0;4.2319,-4.9232,0;2.6222,-3.8325,0;2.903,-4.4108,0;4.6508,-1.6313,0;4.3711,-1.0516,0;7.1303,-3.3303,0;6.8524,-2.7515,0;3.6757,-.5819,0;3.0348,-.5358,0;6.1664,-2.2792,0;5.5238,-2.2322,0;.1082,-2.2281,0;.5712,-2.7626,0;5.3228,-5.002,0;5.963,-5.0486,0;1.9375,-.4519,0;4.4268,-3.8018,0;4.0505,-3.0106,0;3.2152,-2.4534,0;7.07,-4.1595,0;1.3007,-1.3639,0;1.0667,-2.0312,0;1.734,-2.2652,0;6.0231,-3.226,0;6.1575,-3.9202,0;5.4633,-4.0546,0;7.5309,-6.0178,0;1.283,-4.137,0;
Duplicates	DB04177
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04177.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04177.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04177.sdf