CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01035_p7 (1210)

Formula C₁₃H₂₂N₃O

MW 236.34

InChIKey REQCZEXYDRLIBE-OKNFOKGQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 0.8954

PSA 59.56

MR 72.0313

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 103.30175

PM7_Total_Energy_ev -2742.05669

PM7_Electronic_Energy_ev -18756.9487

PM7_Dipole_Debye 11.26872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.841

PM7_LUMO_Energy_ev -3.53

PM7_COSMO_Area_square_ang 291.31

PM7_COSMO_Volue_cubic_ang 314.86

PM7_Electron_Affinity_ev 3.53

PM7_Ionization_Energy_ev 10.841

PM7_Energy_Gap_ev 7.311

PM7_Global_Hardness_ev 3.6555

PM7_Global_Softness_ev 0.2735603884557516

PM7_Chemical_Potential_ev -7.1855

PM7_Electronigativity_ev 7.1855

PM7_Back_Donation_Energy_ev -0.913875

PM7_Electrophilicity_ev 7.062154322254138

OPENEYE_Name 2-[(4-aminobenzoyl)amino]ethyl-diethyl-ammonium

SMILES c1cc(ccc1C(=O)NCC[NH+](CC)CC)N

Canonical_SMILES CC[NH+](CCNC(=O)c1ccc(cc1)N)CC

InChI 1/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)/p+1/fC13H22N3O/h15-16H/q+1

InChI_3D 1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)/p+1

AuxInfo 1/1/N:8,9,10,11,1,2,3,4,12,13,5,6,7,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:39nCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;;s12;s6;s7s12;s10s11s13;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;2.866,-4.5,0;.866,-6.5,0;1.866,-4.5,0;.866,-5.5,0;.866,-2.5,0;.866,-3.5,0;0,3.0104,0;.866,-1.5,0;.866,-4.5,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.866,-4,0;2.866,-5,0;3.366,-4.5,0;.366,-6.5,0;1.366,-6.5,0;.866,-7,0;1.866,-5,0;1.866,-4,0;.366,-5.5,0;1.366,-5.5,0;.366,-2.5,0;1.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;-.433,3.2604,0;.433,3.2604,0;1.299,-1.25,0;.366,-4.5,0;

Duplicates DB01035_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01035_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01035_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01035_p7.sdf

Formula	C₁₃H₂₂N₃O
MW	236.34
InChIKey	REQCZEXYDRLIBE-OKNFOKGQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	0.8954
PSA	59.56
MR	72.0313
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	103.30175
PM7_Total_Energy_ev	-2742.05669
PM7_Electronic_Energy_ev	-18756.9487
PM7_Dipole_Debye	11.26872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.841
PM7_LUMO_Energy_ev	-3.53
PM7_COSMO_Area_square_ang	291.31
PM7_COSMO_Volue_cubic_ang	314.86
PM7_Electron_Affinity_ev	3.53
PM7_Ionization_Energy_ev	10.841
PM7_Energy_Gap_ev	7.311
PM7_Global_Hardness_ev	3.6555
PM7_Global_Softness_ev	0.2735603884557516
PM7_Chemical_Potential_ev	-7.1855
PM7_Electronigativity_ev	7.1855
PM7_Back_Donation_Energy_ev	-0.913875
PM7_Electrophilicity_ev	7.062154322254138
OPENEYE_Name	2-[(4-aminobenzoyl)amino]ethyl-diethyl-ammonium
SMILES	c1cc(ccc1C(=O)NCC[NH+](CC)CC)N
Canonical_SMILES	CC[NH+](CCNC(=O)c1ccc(cc1)N)CC
InChI	1/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)/p+1/fC13H22N3O/h15-16H/q+1
InChI_3D	1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)/p+1
AuxInfo	1/1/N:8,9,10,11,1,2,3,4,12,13,5,6,7,14,15,16,17/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:39nCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s8;s9;;s12;s6;s7s12;s10s11s13;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;2.866,-4.5,0;.866,-6.5,0;1.866,-4.5,0;.866,-5.5,0;.866,-2.5,0;.866,-3.5,0;0,3.0104,0;.866,-1.5,0;.866,-4.5,0;-.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.866,-4,0;2.866,-5,0;3.366,-4.5,0;.366,-6.5,0;1.366,-6.5,0;.866,-7,0;1.866,-5,0;1.866,-4,0;.366,-5.5,0;1.366,-5.5,0;.366,-2.5,0;1.366,-2.5,0;1.366,-3.5,0;.366,-3.5,0;-.433,3.2604,0;.433,3.2604,0;1.299,-1.25,0;.366,-4.5,0;
Duplicates	DB01035_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01035_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01035_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01035_p7.sdf