CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12350 (10103)

Formula C₂₃H₃₄O₄

MW 374.52

InChIKey AEAPORIZZWBIEX-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 4

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 3.9857

PSA 73.83

MR 104.63

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.62199

PM7_Total_Energy_ev -4465.95215

PM7_Electronic_Energy_ev -42827.30377

PM7_Dipole_Debye 2.276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.112

PM7_LUMO_Energy_ev 0.688

PM7_COSMO_Area_square_ang 352.57

PM7_COSMO_Volue_cubic_ang 469.87

PM7_Electron_Affinity_ev -0.688

PM7_Ionization_Energy_ev 9.112

PM7_Energy_Gap_ev 9.8

PM7_Global_Hardness_ev 4.9

PM7_Global_Softness_ev 0.20408163265306123

PM7_Chemical_Potential_ev -4.212

PM7_Electronigativity_ev 4.212

PM7_Back_Donation_Energy_ev -1.225

PM7_Electrophilicity_ev 1.8103004081632652

OPENEYE_Name (3~{S},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-(3-furyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,14,17-triol

SMILES c1cocc1C2(CCC3(C2(CCC4C3CCC5C4(CCC(C5)O)C)C)O)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@]2(O)c1ccoc1)C)C

InChI 1/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3

InChI_3D 1S/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3/t15-,17+,18+,19-,20+,21-,22+,23+/m1/s1

AuxInfo 1/0/N:22,23,5,6,8,7,1,11,10,9,12,2,13,3,14,4,17,15,16,19,20,18,21,25,26,27,24/rA:61cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s5;;;;s7;s8;s9;;s5s13;s7;s6s15;s8s13;s4s9;s11s14s15;s10s18;s12s16s20;s19;s20;s2s3;s17;s18;s21;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s25;s26;s27;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.3795,-5.125,0;3.5473,-4.5616,0;4.6064,-2.115,0;7.0859,-3.8141,0;1.1194,-1.8637,0;3.7679,-1.5483,0;6.2573,-3.2444,0;1.0471,-2.8712,0;6.1108,-5.2502,0;5.2802,-4.6905,0;4.5285,-3.1193,0;3.6194,-3.5594,0;7.0127,-4.8171,0;2.0284,-1.417,0;5.3547,-3.6877,0;2.8587,-1.9885,0;2.7864,-2.9959,0;4.453,-4.1199,0;1.9574,-2.4218,0;.5008,1.5426,0;7.4865,-6.5017,0;3.2508,-.1647,0;2.2141,-4.6497,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;4.0313,-5.4838,0;4.672,-5.5305,0;3.0623,-4.4398,0;3.3431,-5.018,0;5.0909,-2.2385,0;4.8112,-1.6589,0;7.5704,-3.9376,0;7.2925,-3.3588,0;.9809,-1.3832,0;.6221,-1.9158,0;4.1158,-1.1892,0;3.4749,-1.1431,0;6.6065,-2.8865,0;5.9639,-2.8395,0;.5483,-2.8354,0;1.0113,-3.3699,0;5.7629,-5.6093,0;6.4031,-5.6559,0;5.73,-4.4722,0;4.9798,-2.9039,0;3.6553,-3.0607,0;7.5101,-4.7668,0;4.2368,-3.6691,0;4.6691,-4.5708,0;4.0021,-4.3361,0;1.7408,-1.9712,0;2.1741,-2.8725,0;1.5068,-2.6385,0;7.971,-6.6251,0;3.1155,.3167,0;1.7231,-4.7443,0;

Duplicates DB12350

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12350.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12350.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12350.sdf

Formula	C₂₃H₃₄O₄
MW	374.52
InChIKey	AEAPORIZZWBIEX-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	4
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	3.9857
PSA	73.83
MR	104.63
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.62199
PM7_Total_Energy_ev	-4465.95215
PM7_Electronic_Energy_ev	-42827.30377
PM7_Dipole_Debye	2.276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.112
PM7_LUMO_Energy_ev	0.688
PM7_COSMO_Area_square_ang	352.57
PM7_COSMO_Volue_cubic_ang	469.87
PM7_Electron_Affinity_ev	-0.688
PM7_Ionization_Energy_ev	9.112
PM7_Energy_Gap_ev	9.8
PM7_Global_Hardness_ev	4.9
PM7_Global_Softness_ev	0.20408163265306123
PM7_Chemical_Potential_ev	-4.212
PM7_Electronigativity_ev	4.212
PM7_Back_Donation_Energy_ev	-1.225
PM7_Electrophilicity_ev	1.8103004081632652
OPENEYE_Name	(3~{S},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-(3-furyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,14,17-triol
SMILES	c1cocc1C2(CCC3(C2(CCC4C3CCC5C4(CCC(C5)O)C)C)O)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@]2(O)c1ccoc1)C)C
InChI	1/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3
InChI_3D	1S/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3/t15-,17+,18+,19-,20+,21-,22+,23+/m1/s1
AuxInfo	1/0/N:22,23,5,6,8,7,1,11,10,9,12,2,13,3,14,4,17,15,16,19,20,18,21,25,26,27,24/rA:61cCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;s5;;;;s7;s8;s9;;s5s13;s7;s6s15;s8s13;s4s9;s11s14s15;s10s18;s12s16s20;s19;s20;s2s3;s17;s18;s21;s1;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s22;s22;s22;s23;s23;s23;s25;s26;s27;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.3795,-5.125,0;3.5473,-4.5616,0;4.6064,-2.115,0;7.0859,-3.8141,0;1.1194,-1.8637,0;3.7679,-1.5483,0;6.2573,-3.2444,0;1.0471,-2.8712,0;6.1108,-5.2502,0;5.2802,-4.6905,0;4.5285,-3.1193,0;3.6194,-3.5594,0;7.0127,-4.8171,0;2.0284,-1.417,0;5.3547,-3.6877,0;2.8587,-1.9885,0;2.7864,-2.9959,0;4.453,-4.1199,0;1.9574,-2.4218,0;.5008,1.5426,0;7.4865,-6.5017,0;3.2508,-.1647,0;2.2141,-4.6497,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;4.0313,-5.4838,0;4.672,-5.5305,0;3.0623,-4.4398,0;3.3431,-5.018,0;5.0909,-2.2385,0;4.8112,-1.6589,0;7.5704,-3.9376,0;7.2925,-3.3588,0;.9809,-1.3832,0;.6221,-1.9158,0;4.1158,-1.1892,0;3.4749,-1.1431,0;6.6065,-2.8865,0;5.9639,-2.8395,0;.5483,-2.8354,0;1.0113,-3.3699,0;5.7629,-5.6093,0;6.4031,-5.6559,0;5.73,-4.4722,0;4.9798,-2.9039,0;3.6553,-3.0607,0;7.5101,-4.7668,0;4.2368,-3.6691,0;4.6691,-4.5708,0;4.0021,-4.3361,0;1.7408,-1.9712,0;2.1741,-2.8725,0;1.5068,-2.6385,0;7.971,-6.6251,0;3.1155,.3167,0;1.7231,-4.7443,0;
Duplicates	DB12350
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12350.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12350.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12350.sdf