CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00750_s0_p7 (843)

Formula C₁₃H₂₁N₂O

MW 221.32

InChIKey MVFGUOIZUNYYSO-OANZZWKLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 1.3684

PSA 45.71

MR 69.0081

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.40327

PM7_Total_Energy_ev -2542.2331

PM7_Electronic_Energy_ev -17144.98417

PM7_Dipole_Debye 11.43829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.772

PM7_LUMO_Energy_ev -3.807

PM7_COSMO_Area_square_ang 282.63

PM7_COSMO_Volue_cubic_ang 300

PM7_Electron_Affinity_ev 3.807

PM7_Ionization_Energy_ev 11.772

PM7_Energy_Gap_ev 7.965

PM7_Global_Hardness_ev 3.9825

PM7_Global_Softness_ev 0.25109855618330196

PM7_Chemical_Potential_ev -7.7895

PM7_Electronigativity_ev 7.7895

PM7_Back_Donation_Energy_ev -0.995625

PM7_Electrophilicity_ev 7.617866949152543

OPENEYE_Name [(1~{S})-1-methyl-2-(2-methylanilino)-2-oxo-ethyl]-propyl-ammonium

SMILES c1ccc(c(c1)C)NC(=O)C(C)[NH2+]CCC

Canonical_SMILES CCC[NH2+][C@H](C(=O)Nc1ccccc1C)C

InChI 1/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)/p+1/fC13H21N2O/h14-15H/q+1

InChI_3D 1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)/p+1/t11-/m0/s1

AuxInfo 1/1/N:9,8,10,11,1,2,3,4,12,5,13,6,7,15,14,16/F:m/rA:37cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;;s9;s11;s7s10;s6s7;s12s13;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;2.3856,2.3732,0;3.134,4.5104,0;-1.866,4.5104,0;2.134,4.5104,0;1.134,4.5104,0;-.866,4.5104,0;0,3.0104,0;.134,4.5104,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;3.134,4.0104,0;3.134,5.0104,0;3.634,4.5104,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;2.134,5.0104,0;2.134,4.0104,0;1.134,5.0104,0;1.134,4.0104,0;-.866,5.0104,0;.433,3.2604,0;.134,5.0104,0;.134,4.0104,0;

Duplicates DB00750_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00750_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00750_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00750_s0_p7.sdf

Formula	C₁₃H₂₁N₂O
MW	221.32
InChIKey	MVFGUOIZUNYYSO-OANZZWKLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	1.3684
PSA	45.71
MR	69.0081
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.40327
PM7_Total_Energy_ev	-2542.2331
PM7_Electronic_Energy_ev	-17144.98417
PM7_Dipole_Debye	11.43829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.772
PM7_LUMO_Energy_ev	-3.807
PM7_COSMO_Area_square_ang	282.63
PM7_COSMO_Volue_cubic_ang	300
PM7_Electron_Affinity_ev	3.807
PM7_Ionization_Energy_ev	11.772
PM7_Energy_Gap_ev	7.965
PM7_Global_Hardness_ev	3.9825
PM7_Global_Softness_ev	0.25109855618330196
PM7_Chemical_Potential_ev	-7.7895
PM7_Electronigativity_ev	7.7895
PM7_Back_Donation_Energy_ev	-0.995625
PM7_Electrophilicity_ev	7.617866949152543
OPENEYE_Name	[(1~{S})-1-methyl-2-(2-methylanilino)-2-oxo-ethyl]-propyl-ammonium
SMILES	c1ccc(c(c1)C)NC(=O)C(C)[NH2+]CCC
Canonical_SMILES	CCC[NH2+][C@H](C(=O)Nc1ccccc1C)C
InChI	1/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)/p+1/fC13H21N2O/h14-15H/q+1
InChI_3D	1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)/p+1/t11-/m0/s1
AuxInfo	1/1/N:9,8,10,11,1,2,3,4,12,5,13,6,7,15,14,16/F:m/rA:37cCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;;;s9;s11;s7s10;s6s7;s12s13;d7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;2.3856,2.3732,0;3.134,4.5104,0;-1.866,4.5104,0;2.134,4.5104,0;1.134,4.5104,0;-.866,4.5104,0;0,3.0104,0;.134,4.5104,0;-1.7321,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;3.134,4.0104,0;3.134,5.0104,0;3.634,4.5104,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;2.134,5.0104,0;2.134,4.0104,0;1.134,5.0104,0;1.134,4.0104,0;-.866,5.0104,0;.433,3.2604,0;.134,5.0104,0;.134,4.0104,0;
Duplicates	DB00750_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00750_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00750_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00750_s0_p7.sdf