CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06680_t1 (5998)

Formula C₂₈H₃₅NO₄

MW 449.59

InChIKey DZKSHTKHHHLSGZ-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 5

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 5.8841

PSA 64.96

MR 129.996

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.59101

PM7_Total_Energy_ev -5276.18905

PM7_Electronic_Energy_ev -52458.13773

PM7_Dipole_Debye 7.60792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.24

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 448.24

PM7_COSMO_Volue_cubic_ang 566.95

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 9.24

PM7_Energy_Gap_ev 8.533

PM7_Global_Hardness_ev 4.2665

PM7_Global_Softness_ev 0.23438415563107934

PM7_Chemical_Potential_ev -4.9735

PM7_Electronigativity_ev 4.9735

PM7_Back_Donation_Energy_ev -1.066625

PM7_Electrophilicity_ev 2.89882834290402

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

SMILES c1cc(ccc1CN=O)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)CN=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/h4-7,14,23-25H,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/h4-7,14,23-25H,8-13,15-17H2,1-3H3/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;s12;d11;d29;s24s26;s27s28;s1;s2;s3;s4;s7;s12;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;/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;.6264,7.9326,0;-.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;.4986,6.8219,0;1.4383,7.1639,0;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;

Duplicates DB06680_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06680_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06680_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06680_t1.sdf

Formula	C₂₈H₃₅NO₄
MW	449.59
InChIKey	DZKSHTKHHHLSGZ-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	5
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	5.8841
PSA	64.96
MR	129.996
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.59101
PM7_Total_Energy_ev	-5276.18905
PM7_Electronic_Energy_ev	-52458.13773
PM7_Dipole_Debye	7.60792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.24
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	448.24
PM7_COSMO_Volue_cubic_ang	566.95
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	9.24
PM7_Energy_Gap_ev	8.533
PM7_Global_Hardness_ev	4.2665
PM7_Global_Softness_ev	0.23438415563107934
PM7_Chemical_Potential_ev	-4.9735
PM7_Electronigativity_ev	4.9735
PM7_Back_Donation_Energy_ev	-1.066625
PM7_Electrophilicity_ev	2.89882834290402
OPENEYE_Name	(8~{S},11~{R},13~{S},14~{S},17~{S})-17-methoxy-17-(methoxymethyl)-13-methyl-11-[4-(nitrosomethyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILES	c1cc(ccc1CN=O)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)CN=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/h4-7,14,23-25H,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/h4-7,14,23-25H,8-13,15-17H2,1-3H3/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;s12;d11;d29;s24s26;s27s28;s1;s2;s3;s4;s7;s12;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;/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;.6264,7.9326,0;-.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;.4986,6.8219,0;1.4383,7.1639,0;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;
Duplicates	DB06680_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06680_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06680_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06680_t1.sdf