CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06586 (5931)

Formula C₂₅H₃₉NO₃

MW 401.59

InChIKey MVCQKIKWYUURMU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 16

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 8.7

logP 7.3565

PSA 52.33

MR 123.842

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.05366

PM7_Total_Energy_ev -4670.60119

PM7_Electronic_Energy_ev -36318.35663

PM7_Dipole_Debye 3.68249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.249

PM7_LUMO_Energy_ev -0.851

PM7_COSMO_Area_square_ang 513.19

PM7_COSMO_Volue_cubic_ang 545.37

PM7_Electron_Affinity_ev 0.851

PM7_Ionization_Energy_ev 9.249

PM7_Energy_Gap_ev 8.398

PM7_Global_Hardness_ev 4.199

PM7_Global_Softness_ev 0.23815194093831865

PM7_Chemical_Potential_ev -5.05

PM7_Electronigativity_ev 5.05

PM7_Back_Donation_Energy_ev -1.04975

PM7_Electrophilicity_ev 3.0367349368897356

OPENEYE_Name 2-hexadecoxy-6-methyl-3,1-benzoxazin-4-one

SMILES c1cc2c(cc1C)c(=O)oc(n2)OCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCOc1nc2ccc(cc2c(=O)o1)C

InChI 1/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3

InChI_3D 1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3

AuxInfo 1/0/N:10,9,11,12,13,14,15,16,17,18,19,20,21,22,23,24,1,2,25,3,5,4,6,7,8,26,27,29,28/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;s5;;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s6d8;d7;s7s8;s8s25;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:0,-1.0056,0;.8679,-1.5033,0;.8679,.5079,0;1.7358,0,0;;1.7371,-1.0056,0;2.6012,.5067,0;3.4748,-1.0033,0;-.8675,.4975,0;14.0998,7.594,0;14.5997,6.7279,0;15.0997,5.8619,0;15.5996,4.9958,0;14.7335,4.4959,0;13.8675,3.9959,0;13.0014,3.496,0;12.1354,2.9961,0;11.2693,2.4961,0;10.4032,1.9962,0;9.5372,1.4962,0;8.6711,.9963,0;7.805,.4964,0;6.939,-.0036,0;6.0729,-.5035,0;5.2069,-1.0034,0;2.6038,-1.5045,0;2.5985,1.5067,0;3.4735,.0023,0;4.3408,-1.5034,0;-.4326,-1.2562,0;.8677,-2.0033,0;.8679,1.0079,0;-1.1162,.0637,0;-.6188,.9312,0;-1.3012,.7462,0;13.6668,7.344,0;14.5328,7.844,0;13.8498,8.027,0;15.0328,6.9779,0;14.1667,6.478,0;15.5327,6.1118,0;14.6666,5.6119,0;15.8496,4.5628,0;16.0326,5.2458,0;14.9835,4.0628,0;14.4836,4.9289,0;14.1174,3.5629,0;13.6175,4.429,0;13.2514,3.063,0;12.7514,3.929,0;12.3853,2.563,0;11.8854,3.4291,0;11.5193,2.0631,0;11.0193,2.9292,0;10.6532,1.5632,0;10.1533,2.4292,0;9.7871,1.0632,0;9.2872,1.9293,0;8.9211,.5633,0;8.4211,1.4293,0;8.055,.0633,0;7.5551,.9294,0;7.1889,-.4366,0;6.689,.4295,0;6.3229,-.9365,0;5.8229,-.0705,0;5.4568,-1.4365,0;4.9569,-.5704,0;

Duplicates DB06586

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06586.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06586.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06586.sdf

Formula	C₂₅H₃₉NO₃
MW	401.59
InChIKey	MVCQKIKWYUURMU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	16
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	8.7
logP	7.3565
PSA	52.33
MR	123.842
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.05366
PM7_Total_Energy_ev	-4670.60119
PM7_Electronic_Energy_ev	-36318.35663
PM7_Dipole_Debye	3.68249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.249
PM7_LUMO_Energy_ev	-0.851
PM7_COSMO_Area_square_ang	513.19
PM7_COSMO_Volue_cubic_ang	545.37
PM7_Electron_Affinity_ev	0.851
PM7_Ionization_Energy_ev	9.249
PM7_Energy_Gap_ev	8.398
PM7_Global_Hardness_ev	4.199
PM7_Global_Softness_ev	0.23815194093831865
PM7_Chemical_Potential_ev	-5.05
PM7_Electronigativity_ev	5.05
PM7_Back_Donation_Energy_ev	-1.04975
PM7_Electrophilicity_ev	3.0367349368897356
OPENEYE_Name	2-hexadecoxy-6-methyl-3,1-benzoxazin-4-one
SMILES	c1cc2c(cc1C)c(=O)oc(n2)OCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCOc1nc2ccc(cc2c(=O)o1)C
InChI	1/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3
InChI_3D	1S/C25H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-25-26-23-18-17-21(2)20-22(23)24(27)29-25/h17-18,20H,3-16,19H2,1-2H3
AuxInfo	1/0/N:10,9,11,12,13,14,15,16,17,18,19,20,21,22,23,24,1,2,25,3,5,4,6,7,8,26,27,29,28/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;s5;;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s6d8;d7;s7s8;s8s25;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:0,-1.0056,0;.8679,-1.5033,0;.8679,.5079,0;1.7358,0,0;;1.7371,-1.0056,0;2.6012,.5067,0;3.4748,-1.0033,0;-.8675,.4975,0;14.0998,7.594,0;14.5997,6.7279,0;15.0997,5.8619,0;15.5996,4.9958,0;14.7335,4.4959,0;13.8675,3.9959,0;13.0014,3.496,0;12.1354,2.9961,0;11.2693,2.4961,0;10.4032,1.9962,0;9.5372,1.4962,0;8.6711,.9963,0;7.805,.4964,0;6.939,-.0036,0;6.0729,-.5035,0;5.2069,-1.0034,0;2.6038,-1.5045,0;2.5985,1.5067,0;3.4735,.0023,0;4.3408,-1.5034,0;-.4326,-1.2562,0;.8677,-2.0033,0;.8679,1.0079,0;-1.1162,.0637,0;-.6188,.9312,0;-1.3012,.7462,0;13.6668,7.344,0;14.5328,7.844,0;13.8498,8.027,0;15.0328,6.9779,0;14.1667,6.478,0;15.5327,6.1118,0;14.6666,5.6119,0;15.8496,4.5628,0;16.0326,5.2458,0;14.9835,4.0628,0;14.4836,4.9289,0;14.1174,3.5629,0;13.6175,4.429,0;13.2514,3.063,0;12.7514,3.929,0;12.3853,2.563,0;11.8854,3.4291,0;11.5193,2.0631,0;11.0193,2.9292,0;10.6532,1.5632,0;10.1533,2.4292,0;9.7871,1.0632,0;9.2872,1.9293,0;8.9211,.5633,0;8.4211,1.4293,0;8.055,.0633,0;7.5551,.9294,0;7.1889,-.4366,0;6.689,.4295,0;6.3229,-.9365,0;5.8229,-.0705,0;5.4568,-1.4365,0;4.9569,-.5704,0;
Duplicates	DB06586
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06586.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06586.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06586.sdf