CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01168 (1365)

Formula C₁₂H₁₉N₃O

MW 221.3

InChIKey CPTBDICYNRMXFX-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.2215

PSA 53.16

MR 64.4286

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.07112

PM7_Total_Energy_ev -2583.89015

PM7_Electronic_Energy_ev -16379.84843

PM7_Dipole_Debye 6.19278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.471

PM7_LUMO_Energy_ev -0.399

PM7_COSMO_Area_square_ang 284.1

PM7_COSMO_Volue_cubic_ang 293.76

PM7_Electron_Affinity_ev 0.399

PM7_Ionization_Energy_ev 9.471

PM7_Energy_Gap_ev 9.072

PM7_Global_Hardness_ev 4.536

PM7_Global_Softness_ev 0.2204585537918871

PM7_Chemical_Potential_ev -4.935

PM7_Electronigativity_ev 4.935

PM7_Back_Donation_Energy_ev -1.134

PM7_Electrophilicity_ev 2.684548611111111

OPENEYE_Name ~{N}-isopropyl-4-[(2-methylhydrazino)methyl]benzamide

SMILES c1cc(ccc1C(=O)NC(C)C)CNNC

Canonical_SMILES CNNCc1ccc(cc1)C(=O)NC(C)C

InChI 1/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)/f/h15H

InChI_3D 1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)

AuxInfo 1/1/N:8,9,10,3,4,1,2,11,12,6,5,7,14,15,13,16/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s6;s8s9;s7s12;s10;s11s14;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.134,-2.5,0;-1.866,-2.5,0;.866,5.5104,0;0,3.0104,0;-.866,-2.5,0;-.866,-1.5,0;.866,4.5104,0;0,4.0104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.134,-3,0;.134,-2,0;.634,-2.5,0;-1.866,-2,0;-1.866,-3,0;-2.366,-2.5,0;.366,5.5104,0;1.366,5.5104,0;.866,6.0104,0;.5,3.0104,0;-.5,3.0104,0;-.866,-3,0;-1.299,-1.25,0;1.299,4.2604,0;-.433,4.2604,0;

Duplicates DB01168

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01168.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01168.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01168.sdf

Formula	C₁₂H₁₉N₃O
MW	221.3
InChIKey	CPTBDICYNRMXFX-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.2215
PSA	53.16
MR	64.4286
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.07112
PM7_Total_Energy_ev	-2583.89015
PM7_Electronic_Energy_ev	-16379.84843
PM7_Dipole_Debye	6.19278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.471
PM7_LUMO_Energy_ev	-0.399
PM7_COSMO_Area_square_ang	284.1
PM7_COSMO_Volue_cubic_ang	293.76
PM7_Electron_Affinity_ev	0.399
PM7_Ionization_Energy_ev	9.471
PM7_Energy_Gap_ev	9.072
PM7_Global_Hardness_ev	4.536
PM7_Global_Softness_ev	0.2204585537918871
PM7_Chemical_Potential_ev	-4.935
PM7_Electronigativity_ev	4.935
PM7_Back_Donation_Energy_ev	-1.134
PM7_Electrophilicity_ev	2.684548611111111
OPENEYE_Name	~{N}-isopropyl-4-[(2-methylhydrazino)methyl]benzamide
SMILES	c1cc(ccc1C(=O)NC(C)C)CNNC
Canonical_SMILES	CNNCc1ccc(cc1)C(=O)NC(C)C
InChI	1/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)/f/h15H
InChI_3D	1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16)
AuxInfo	1/1/N:8,9,10,3,4,1,2,11,12,6,5,7,14,15,13,16/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:35nCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s6;s8s9;s7s12;s10;s11s14;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s13;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.134,-2.5,0;-1.866,-2.5,0;.866,5.5104,0;0,3.0104,0;-.866,-2.5,0;-.866,-1.5,0;.866,4.5104,0;0,4.0104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.134,-3,0;.134,-2,0;.634,-2.5,0;-1.866,-2,0;-1.866,-3,0;-2.366,-2.5,0;.366,5.5104,0;1.366,5.5104,0;.866,6.0104,0;.5,3.0104,0;-.5,3.0104,0;-.866,-3,0;-1.299,-1.25,0;1.299,4.2604,0;-.433,4.2604,0;
Duplicates	DB01168
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01168.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01168.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01168.sdf