CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06682_t0 (5999)

Formula C₁₈H₂₁NO₆

MW 347.37

InChIKey AKFJWRDCWYYTIG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 3.8982

PSA 94.42

MR 93.1425

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.78915

PM7_Total_Energy_ev -4448.44105

PM7_Electronic_Energy_ev -31189.55378

PM7_Dipole_Debye 3.54509

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.559

PM7_LUMO_Energy_ev -0.881

PM7_COSMO_Area_square_ang 384.77

PM7_COSMO_Volue_cubic_ang 414.74

PM7_Electron_Affinity_ev 0.881

PM7_Ionization_Energy_ev 8.559

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 2.90158895545715

OPENEYE_Name 4-nitrooxybutyl (2~{S})-2-(6-methoxy-2-naphthyl)propanoate

SMILES c1cc(cc2c1cc(cc2)OC)C(C(=O)OCCCCO[N+](=O)[O-])C

Canonical_SMILES COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)OCCCCO[N](=O)O)C

InChI 1/C18H21NO6/c1-13(18(20)24-9-3-4-10-25-19(21)22)14-5-6-16-12-17(23-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3

InChI_3D 1S/C18H22NO6/c1-13(18(20)24-9-3-4-10-25-19(21)22)14-5-6-16-12-17(23-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,21,22)/t13-/m0/s1

AuxInfo 1/0/N:12,13,14,15,3,1,2,4,16,17,5,6,18,9,7,8,10,11,19,21,20,22,23,24,25/E:(21,22)/CRV:19.5/rA:46cCCCCCCCCCCCCCCCCCCN+O-OOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;;;;s14;s14;s15;s9s11s12;;s19;d11;d19;s10s13;s11s16;s17s19;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-1.7306,-1.0025,0;-1.3665,.3641,0;5.2056,1.0084,0;-3.4598,-3.0049,0;-4.3251,-3.5061,0;-2.5945,-2.5037,0;-5.1905,-4.0074,0;-.8653,-.5012,0;-6.0544,-5.5086,0;-6.9197,-6.0098,0;-2.5974,-.5037,0;-5.1876,-6.0074,0;4.3394,1.5081,0;-1.7292,-2.0025,0;-6.0558,-4.5086,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6172,.7967,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-3.7105,-2.5723,0;-3.2092,-3.4376,0;-4.0745,-3.9388,0;-4.5758,-3.0735,0;-2.8451,-2.071,0;-2.3439,-2.9363,0;-4.9398,-4.44,0;-5.4411,-3.5747,0;-.6147,-.9339,0;

Duplicates DB06682_t0;DB06682_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06682_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06682_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06682_t0.sdf

Formula	C₁₈H₂₁NO₆
MW	347.37
InChIKey	AKFJWRDCWYYTIG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	3.8982
PSA	94.42
MR	93.1425
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.78915
PM7_Total_Energy_ev	-4448.44105
PM7_Electronic_Energy_ev	-31189.55378
PM7_Dipole_Debye	3.54509
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.559
PM7_LUMO_Energy_ev	-0.881
PM7_COSMO_Area_square_ang	384.77
PM7_COSMO_Volue_cubic_ang	414.74
PM7_Electron_Affinity_ev	0.881
PM7_Ionization_Energy_ev	8.559
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	2.90158895545715
OPENEYE_Name	4-nitrooxybutyl (2~{S})-2-(6-methoxy-2-naphthyl)propanoate
SMILES	c1cc(cc2c1cc(cc2)OC)C(C(=O)OCCCCO[N+](=O)[O-])C
Canonical_SMILES	COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)OCCCCO[N](=O)O)C
InChI	1/C18H21NO6/c1-13(18(20)24-9-3-4-10-25-19(21)22)14-5-6-16-12-17(23-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3
InChI_3D	1S/C18H22NO6/c1-13(18(20)24-9-3-4-10-25-19(21)22)14-5-6-16-12-17(23-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,21,22)/t13-/m0/s1
AuxInfo	1/0/N:12,13,14,15,3,1,2,4,16,17,5,6,18,9,7,8,10,11,19,21,20,22,23,24,25/E:(21,22)/CRV:19.5/rA:46cCCCCCCCCCCCCCCCCCCN+O-OOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;;;;s14;s14;s15;s9s11s12;;s19;d11;d19;s10s13;s11s16;s17s19;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-1.7306,-1.0025,0;-1.3665,.3641,0;5.2056,1.0084,0;-3.4598,-3.0049,0;-4.3251,-3.5061,0;-2.5945,-2.5037,0;-5.1905,-4.0074,0;-.8653,-.5012,0;-6.0544,-5.5086,0;-6.9197,-6.0098,0;-2.5974,-.5037,0;-5.1876,-6.0074,0;4.3394,1.5081,0;-1.7292,-2.0025,0;-6.0558,-4.5086,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-1.7992,.1135,0;-.9339,.6147,0;-1.6172,.7967,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;-3.7105,-2.5723,0;-3.2092,-3.4376,0;-4.0745,-3.9388,0;-4.5758,-3.0735,0;-2.8451,-2.071,0;-2.3439,-2.9363,0;-4.9398,-4.44,0;-5.4411,-3.5747,0;-.6147,-.9339,0;
Duplicates	DB06682_t0;DB06682_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06682_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06682_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06682_t0.sdf