CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06680_t0 (5997)

Formula C₂₈H₃₅NO₄

MW 449.59

InChIKey GJMNAFGEUJBOCE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.84

logP 5.4258

PSA 68.12

MR 129.673

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.53478

PM7_Total_Energy_ev -5276.9215

PM7_Electronic_Energy_ev -52364.06876

PM7_Dipole_Debye 5.99977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.23

PM7_LUMO_Energy_ev -0.482

PM7_COSMO_Area_square_ang 448.24

PM7_COSMO_Volue_cubic_ang 562.61

PM7_Electron_Affinity_ev 0.482

PM7_Ionization_Energy_ev 9.23

PM7_Energy_Gap_ev 8.748

PM7_Global_Hardness_ev 4.374

PM7_Global_Softness_ev 0.22862368541380887

PM7_Chemical_Potential_ev -4.856

PM7_Electronigativity_ev 4.856

PM7_Back_Donation_Energy_ev -1.0935

PM7_Electrophilicity_ev 2.695557384545039

OPENEYE_Name (1~{E})-4-[(8~{S},11~{R},13~{S},14~{S},17~{S})-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzaldehyde oxime

SMILES c1cc(ccc1C=NO)C2C3=C4C(=CC(=O)CC4)CCC3C5CCC(C5(C2)C)(COC)OC

Canonical_SMILES COC[C@]1(OC)CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)/C=N/O)C1=C3CCC(=O)C=C3CC[C@@H]21

InChI 1/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3

InChI_3D 1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/b29-16+/t23-,24+,25-,27-,28+/m0/s1

AuxInfo 1/0/N:25,27,26,1,2,3,4,13,15,16,14,17,18,7,19,12,28,5,6,8,11,9,21,20,22,10,23,24,29,30,31,33,32/E:(4,5)(6,7)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;d9;s7;s5;s8;s9;s11s14;s13;;s17;;s6s10s19;s10s16;s17s21;s19s22;s18s23;s23;;;s24;w12;d11;s29;s24s26;s27s28;s1;s2;s3;s4;s7;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s31;/rC:2.2959,5.8824,0;.6655,5.289,0;2.6397,4.9378,0;1.0093,4.3444,0;1.3105,6.0532,0;1.9981,4.1641,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5123,0;;.9685,6.9929,0;2.6037,-.4989,0;.8679,1.5135,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.5967,2.5196,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2187,3.0279,0;5.2163,2.0206,0;3.9297,4.5571,0;7.6346,5.896,0;6.3461,4.3663,0;-.0163,7.1665,0;-.8653,-.5013,0;-.3584,8.1062,0;4.5742,3.7925,0;6.9904,5.1312,0;2.6167,6.2659,0;.1732,5.3765,0;3.1323,4.8525,0;.6868,3.9623,0;.8677,-.9977,0;1.2899,7.3759,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.1045,2.4317,0;3.4764,1.5071,0;4.4764,1.0252,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.312,4.8794,0;3.5474,4.2349,0;3.6075,4.9394,0;8.017,5.5739,0;7.2522,6.2181,0;7.9567,6.2784,0;6.7285,4.0442,0;5.9637,4.6885,0;-.8508,8.193,0;

Duplicates DB06680_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06680_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06680_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06680_t0.sdf

Formula	C₂₈H₃₅NO₄
MW	449.59
InChIKey	GJMNAFGEUJBOCE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.84
logP	5.4258
PSA	68.12
MR	129.673
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.53478
PM7_Total_Energy_ev	-5276.9215
PM7_Electronic_Energy_ev	-52364.06876
PM7_Dipole_Debye	5.99977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.23
PM7_LUMO_Energy_ev	-0.482
PM7_COSMO_Area_square_ang	448.24
PM7_COSMO_Volue_cubic_ang	562.61
PM7_Electron_Affinity_ev	0.482
PM7_Ionization_Energy_ev	9.23
PM7_Energy_Gap_ev	8.748
PM7_Global_Hardness_ev	4.374
PM7_Global_Softness_ev	0.22862368541380887
PM7_Chemical_Potential_ev	-4.856
PM7_Electronigativity_ev	4.856
PM7_Back_Donation_Energy_ev	-1.0935
PM7_Electrophilicity_ev	2.695557384545039
OPENEYE_Name	(1~{E})-4-[(8~{S},11~{R},13~{S},14~{S},17~{S})-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzaldehyde oxime
SMILES	c1cc(ccc1C=NO)C2C3=C4C(=CC(=O)CC4)CCC3C5CCC(C5(C2)C)(COC)OC
Canonical_SMILES	COC[C@]1(OC)CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)/C=N/O)C1=C3CCC(=O)C=C3CC[C@@H]21
InChI	1/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3
InChI_3D	1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/b29-16+/t23-,24+,25-,27-,28+/m0/s1
AuxInfo	1/0/N:25,27,26,1,2,3,4,13,15,16,14,17,18,7,19,12,28,5,6,8,11,9,21,20,22,10,23,24,29,30,31,33,32/E:(4,5)(6,7)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;d9;s7;s5;s8;s9;s11s14;s13;;s17;;s6s10s19;s10s16;s17s21;s19s22;s18s23;s23;;;s24;w12;d11;s29;s24s26;s27s28;s1;s2;s3;s4;s7;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s31;/rC:2.2959,5.8824,0;.6655,5.289,0;2.6397,4.9378,0;1.0093,4.3444,0;1.3105,6.0532,0;1.9981,4.1641,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5123,0;;.9685,6.9929,0;2.6037,-.4989,0;.8679,1.5135,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.5967,2.5196,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2187,3.0279,0;5.2163,2.0206,0;3.9297,4.5571,0;7.6346,5.896,0;6.3461,4.3663,0;-.0163,7.1665,0;-.8653,-.5013,0;-.3584,8.1062,0;4.5742,3.7925,0;6.9904,5.1312,0;2.6167,6.2659,0;.1732,5.3765,0;3.1323,4.8525,0;.6868,3.9623,0;.8677,-.9977,0;1.2899,7.3759,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.1045,2.4317,0;3.4764,1.5071,0;4.4764,1.0252,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.312,4.8794,0;3.5474,4.2349,0;3.6075,4.9394,0;8.017,5.5739,0;7.2522,6.2181,0;7.9567,6.2784,0;6.7285,4.0442,0;5.9637,4.6885,0;-.8508,8.193,0;
Duplicates	DB06680_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06680_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06680_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06680_t0.sdf