CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12831_s0_p7 (10602)

Formula C₁₆H₂₄N₃O₄

MW 322.38

InChIKey YKGYIDJEEQRWQH-XBWVJTLANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 3.2173

PSA 116.67

MR 88.125

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.89276

PM7_Total_Energy_ev -4023.63379

PM7_Electronic_Energy_ev -30405.23263

PM7_Dipole_Debye 14.06927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.514

PM7_LUMO_Energy_ev -3.416

PM7_COSMO_Area_square_ang 351.23

PM7_COSMO_Volue_cubic_ang 398.03

PM7_Electron_Affinity_ev 3.416

PM7_Ionization_Energy_ev 12.514

PM7_Energy_Gap_ev 9.098

PM7_Global_Hardness_ev 4.549

PM7_Global_Softness_ev 0.21982853374367992

PM7_Chemical_Potential_ev -7.965

PM7_Electronigativity_ev 7.965

PM7_Back_Donation_Energy_ev -1.13725

PM7_Electrophilicity_ev 6.973095735326446

OPENEYE_Name [amino-[[6-(4-ethoxycarbonylphenoxy)-6-oxo-hexyl]amino]methylene]ammonium

SMILES c1cc(ccc1C(=O)OCC)OC(=O)CCCCCNC(=[NH2+])N

Canonical_SMILES CCOC(=O)c1ccc(cc1)OC(=O)CCCCCNC(=[NH2])N

InChI 1/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)/p+1/fC16H24N3O4/h19H,17-18H2/q+1

InChI_3D 1S/C16H24N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10,19H,2-6,11,17-18H2,1H3

AuxInfo 1/1/N:10,16,13,12,14,11,1,2,3,4,15,5,6,8,7,9,17,18,19,21,20,23,22/E:(7,8)(9,10)(17,18)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8;s11;s12;s13;s14;s10;d9;s9;s9s15;d7;d8;s6s8;s7s16;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;-.866,3.5104,0;-1.7321,10.0104,0;2.5981,-1.25,0;-.866,4.5104,0;-.866,5.5104,0;-.866,6.5104,0;-.866,7.5104,0;-.866,8.5104,0;1.7321,-1.75,0;-2.5981,9.5104,0;-1.7321,11.0104,0;-.866,9.5104,0;-.866,-2.25,0;-1.7321,3.0104,0;0,3.0104,0;.866,-2.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,-1.683,0;2.3481,-.817,0;3.0311,-1,0;-1.366,4.5104,0;-.366,4.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-1.366,8.5104,0;-.366,8.5104,0;1.4821,-1.317,0;1.9821,-2.183,0;-2.5981,9.0104,0;-2.1651,11.2604,0;-1.299,11.2604,0;-.433,9.7604,0;-3.0311,9.7604,0;

Duplicates DB12831_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12831_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12831_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12831_s0_p7.sdf

Formula	C₁₆H₂₄N₃O₄
MW	322.38
InChIKey	YKGYIDJEEQRWQH-XBWVJTLANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	3.2173
PSA	116.67
MR	88.125
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.89276
PM7_Total_Energy_ev	-4023.63379
PM7_Electronic_Energy_ev	-30405.23263
PM7_Dipole_Debye	14.06927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.514
PM7_LUMO_Energy_ev	-3.416
PM7_COSMO_Area_square_ang	351.23
PM7_COSMO_Volue_cubic_ang	398.03
PM7_Electron_Affinity_ev	3.416
PM7_Ionization_Energy_ev	12.514
PM7_Energy_Gap_ev	9.098
PM7_Global_Hardness_ev	4.549
PM7_Global_Softness_ev	0.21982853374367992
PM7_Chemical_Potential_ev	-7.965
PM7_Electronigativity_ev	7.965
PM7_Back_Donation_Energy_ev	-1.13725
PM7_Electrophilicity_ev	6.973095735326446
OPENEYE_Name	[amino-[[6-(4-ethoxycarbonylphenoxy)-6-oxo-hexyl]amino]methylene]ammonium
SMILES	c1cc(ccc1C(=O)OCC)OC(=O)CCCCCNC(=[NH2+])N
Canonical_SMILES	CCOC(=O)c1ccc(cc1)OC(=O)CCCCCNC(=[NH2])N
InChI	1/C16H23N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10H,2-6,11H2,1H3,(H4,17,18,19)/p+1/fC16H24N3O4/h19H,17-18H2/q+1
InChI_3D	1S/C16H24N3O4/c1-2-22-15(21)12-7-9-13(10-8-12)23-14(20)6-4-3-5-11-19-16(17)18/h7-10,19H,2-6,11,17-18H2,1H3
AuxInfo	1/1/N:10,16,13,12,14,11,1,2,3,4,15,5,6,8,7,9,17,18,19,21,20,23,22/E:(7,8)(9,10)(17,18)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s8;s11;s12;s13;s14;s10;d9;s9;s9s15;d7;d8;s6s8;s7s16;s1;s2;s3;s4;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1.75,0;-.866,3.5104,0;-1.7321,10.0104,0;2.5981,-1.25,0;-.866,4.5104,0;-.866,5.5104,0;-.866,6.5104,0;-.866,7.5104,0;-.866,8.5104,0;1.7321,-1.75,0;-2.5981,9.5104,0;-1.7321,11.0104,0;-.866,9.5104,0;-.866,-2.25,0;-1.7321,3.0104,0;0,3.0104,0;.866,-2.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,-1.683,0;2.3481,-.817,0;3.0311,-1,0;-1.366,4.5104,0;-.366,4.5104,0;-1.366,5.5104,0;-.366,5.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-1.366,7.5104,0;-.366,7.5104,0;-1.366,8.5104,0;-.366,8.5104,0;1.4821,-1.317,0;1.9821,-2.183,0;-2.5981,9.0104,0;-2.1651,11.2604,0;-1.299,11.2604,0;-.433,9.7604,0;-3.0311,9.7604,0;
Duplicates	DB12831_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12831_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12831_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12831_s0_p7.sdf