CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09342_p7 (8963)

Formula C₁₆H₂₇N₂O₃

MW 295.4

InChIKey CAJIGINSTLKQMM-KOAGVUFCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 1.7203

PSA 65.99

MR 86.4206

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.56475

PM7_Total_Energy_ev -3582.0707

PM7_Electronic_Energy_ev -27055.62695

PM7_Dipole_Debye 14.3601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.789

PM7_LUMO_Energy_ev -3.837

PM7_COSMO_Area_square_ang 355.65

PM7_COSMO_Volue_cubic_ang 393.23

PM7_Electron_Affinity_ev 3.837

PM7_Ionization_Energy_ev 10.789

PM7_Energy_Gap_ev 6.952

PM7_Global_Hardness_ev 3.476

PM7_Global_Softness_ev 0.28768699654775604

PM7_Chemical_Potential_ev -7.313

PM7_Electronigativity_ev 7.313

PM7_Back_Donation_Energy_ev -0.869

PM7_Electrophilicity_ev 7.69274582853855

OPENEYE_Name 2-(4-amino-2-propoxy-benzoyl)oxyethyl-diethyl-ammonium

SMILES c1cc(cc(c1C(=O)OCC[NH+](CC)CC)OCCC)N

Canonical_SMILES CCCOc1cc(N)ccc1C(=O)OCC[NH+](CC)CC

InChI 1/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3/p+1/fC16H27N2O3/h18H/q+1

InChI_3D 1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3/p+1

AuxInfo 1/1/N:8,9,10,11,12,13,2,1,14,15,16,3,5,4,6,7,17,18,19,20,21/E:(2,3)(5,6)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;;s8;s9;s10;;s11;s14;s5;s12s13s14;d7;s6s15;s7s16;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;2.5981,4.5104,0;-3.3456,6.2275,0;-6.0754,5.4874,0;1.7321,4.0104,0;-3.843,5.36,0;-5.2079,4.9899,0;-3.4729,3.995,0;.866,3.5104,0;-2.6054,3.4976,0;1.7328,-.0038,0;-4.3404,4.4925,0;-2.5995,1.4976,0;0,3.0104,0;-1.7379,3.0001,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;2.8481,4.0774,0;2.3481,4.9434,0;3.0311,4.7604,0;-2.9118,5.9787,0;-3.7793,6.4762,0;-3.0968,6.6612,0;-6.3242,5.0536,0;-5.8267,5.9211,0;-6.5092,5.7361,0;1.4821,4.4434,0;1.9821,3.5774,0;-4.2767,5.6087,0;-3.4092,5.1112,0;-4.9592,5.4237,0;-5.4567,4.5562,0;-3.2242,4.4288,0;-3.7217,3.5613,0;.616,3.9434,0;1.116,3.0774,0;-2.8542,3.0638,0;-2.3567,3.9313,0;2.1662,.2456,0;1.7321,-.5038,0;-4.5892,4.0587,0;

Duplicates DB09342_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09342_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09342_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09342_p7.sdf

Formula	C₁₆H₂₇N₂O₃
MW	295.4
InChIKey	CAJIGINSTLKQMM-KOAGVUFCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	1.7203
PSA	65.99
MR	86.4206
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.56475
PM7_Total_Energy_ev	-3582.0707
PM7_Electronic_Energy_ev	-27055.62695
PM7_Dipole_Debye	14.3601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.789
PM7_LUMO_Energy_ev	-3.837
PM7_COSMO_Area_square_ang	355.65
PM7_COSMO_Volue_cubic_ang	393.23
PM7_Electron_Affinity_ev	3.837
PM7_Ionization_Energy_ev	10.789
PM7_Energy_Gap_ev	6.952
PM7_Global_Hardness_ev	3.476
PM7_Global_Softness_ev	0.28768699654775604
PM7_Chemical_Potential_ev	-7.313
PM7_Electronigativity_ev	7.313
PM7_Back_Donation_Energy_ev	-0.869
PM7_Electrophilicity_ev	7.69274582853855
OPENEYE_Name	2-(4-amino-2-propoxy-benzoyl)oxyethyl-diethyl-ammonium
SMILES	c1cc(cc(c1C(=O)OCC[NH+](CC)CC)OCCC)N
Canonical_SMILES	CCCOc1cc(N)ccc1C(=O)OCC[NH+](CC)CC
InChI	1/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3/p+1/fC16H27N2O3/h18H/q+1
InChI_3D	1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3/p+1
AuxInfo	1/1/N:8,9,10,11,12,13,2,1,14,15,16,3,5,4,6,7,17,18,19,20,21/E:(2,3)(5,6)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;;;s8;s9;s10;;s11;s14;s5;s12s13s14;d7;s6s15;s7s16;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;2.5981,4.5104,0;-3.3456,6.2275,0;-6.0754,5.4874,0;1.7321,4.0104,0;-3.843,5.36,0;-5.2079,4.9899,0;-3.4729,3.995,0;.866,3.5104,0;-2.6054,3.4976,0;1.7328,-.0038,0;-4.3404,4.4925,0;-2.5995,1.4976,0;0,3.0104,0;-1.7379,3.0001,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;2.8481,4.0774,0;2.3481,4.9434,0;3.0311,4.7604,0;-2.9118,5.9787,0;-3.7793,6.4762,0;-3.0968,6.6612,0;-6.3242,5.0536,0;-5.8267,5.9211,0;-6.5092,5.7361,0;1.4821,4.4434,0;1.9821,3.5774,0;-4.2767,5.6087,0;-3.4092,5.1112,0;-4.9592,5.4237,0;-5.4567,4.5562,0;-3.2242,4.4288,0;-3.7217,3.5613,0;.616,3.9434,0;1.116,3.0774,0;-2.8542,3.0638,0;-2.3567,3.9313,0;2.1662,.2456,0;1.7321,-.5038,0;-4.5892,4.0587,0;
Duplicates	DB09342_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09342_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09342_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09342_p7.sdf