CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13736_p7 (11519)

Formula C₁₃H₁₉N₂O

MW 219.31

InChIKey GFYSWQDCHLWRMQ-RPFIAWJINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.1691

PSA 45.11

MR 74.5114

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.69715

PM7_Total_Energy_ev -2514.01015

PM7_Electronic_Energy_ev -16952.77889

PM7_Dipole_Debye 12.90916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.862

PM7_LUMO_Energy_ev -4.499

PM7_COSMO_Area_square_ang 267.72

PM7_COSMO_Volue_cubic_ang 285.37

PM7_Electron_Affinity_ev 4.499

PM7_Ionization_Energy_ev 11.862

PM7_Energy_Gap_ev 7.363

PM7_Global_Hardness_ev 3.6815

PM7_Global_Softness_ev 0.2716284123319299

PM7_Chemical_Potential_ev -8.1805

PM7_Electronigativity_ev 8.1805

PM7_Back_Donation_Energy_ev -0.920375

PM7_Electrophilicity_ev 9.088765482819502

OPENEYE_Name 2-[(2-isopropylphenoxy)methyl]-4,5-dihydro-1~{H}-imidazol-3-ium

SMILES c1ccc(c(c1)C(C)C)OCC2=[NH+]CCN2

Canonical_SMILES CC(c1ccccc1OCC1=[NH]CCN1)C

InChI 1/C13H18N2O/c1-10(2)11-5-3-4-6-12(11)16-9-13-14-7-8-15-13/h3-6,10H,7-9H2,1-2H3,(H,14,15)/p+1/fC13H19N2O/h14-15H/q+1

InChI_3D 1S/C13H19N2O/c1-10(2)11-5-3-4-6-12(11)16-9-13-14-7-8-15-13/h3-6,10,14-15H,7-9H2,1-2H3

AuxInfo 1/1/N:10,11,1,2,3,4,8,9,12,13,5,6,7,14,15,16/E:(1,2)(7,8)(14,15)/F:m/E:m/rA:35nCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s7;s5s10s11;d7s8;s7s9;s6s12;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s15;s14;/rC:6.0072,-.9525,0;5.0566,-1.263,0;6.2193,.0248,0;4.3105,-.5894,0;5.4731,.6984,0;4.515,.3947,0;1.3131,.9519,0;;-.3065,.9519,0;4.708,1.8877,0;6.6625,1.4635,0;2.2646,1.2597,0;5.6852,1.6756,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;6.3783,-1.2876,0;4.9527,-1.7521,0;6.6952,.178,0;3.8352,-.7447,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.6019,1.3991,0;4.814,2.3764,0;4.2194,1.9938,0;6.7685,1.9522,0;6.5564,.9749,0;7.1511,1.3575,0;2.1107,1.7354,0;2.4184,.7839,0;5.7913,2.1643,0;.4999,2.0426,0;1.2948,-.4048,0;

Duplicates DB13736_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13736_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13736_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13736_p7.sdf

Formula	C₁₃H₁₉N₂O
MW	219.31
InChIKey	GFYSWQDCHLWRMQ-RPFIAWJINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.1691
PSA	45.11
MR	74.5114
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.69715
PM7_Total_Energy_ev	-2514.01015
PM7_Electronic_Energy_ev	-16952.77889
PM7_Dipole_Debye	12.90916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.862
PM7_LUMO_Energy_ev	-4.499
PM7_COSMO_Area_square_ang	267.72
PM7_COSMO_Volue_cubic_ang	285.37
PM7_Electron_Affinity_ev	4.499
PM7_Ionization_Energy_ev	11.862
PM7_Energy_Gap_ev	7.363
PM7_Global_Hardness_ev	3.6815
PM7_Global_Softness_ev	0.2716284123319299
PM7_Chemical_Potential_ev	-8.1805
PM7_Electronigativity_ev	8.1805
PM7_Back_Donation_Energy_ev	-0.920375
PM7_Electrophilicity_ev	9.088765482819502
OPENEYE_Name	2-[(2-isopropylphenoxy)methyl]-4,5-dihydro-1~{H}-imidazol-3-ium
SMILES	c1ccc(c(c1)C(C)C)OCC2=[NH+]CCN2
Canonical_SMILES	CC(c1ccccc1OCC1=[NH]CCN1)C
InChI	1/C13H18N2O/c1-10(2)11-5-3-4-6-12(11)16-9-13-14-7-8-15-13/h3-6,10H,7-9H2,1-2H3,(H,14,15)/p+1/fC13H19N2O/h14-15H/q+1
InChI_3D	1S/C13H19N2O/c1-10(2)11-5-3-4-6-12(11)16-9-13-14-7-8-15-13/h3-6,10,14-15H,7-9H2,1-2H3
AuxInfo	1/1/N:10,11,1,2,3,4,8,9,12,13,5,6,7,14,15,16/E:(1,2)(7,8)(14,15)/F:m/E:m/rA:35nCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s7;s5s10s11;d7s8;s7s9;s6s12;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s15;s14;/rC:6.0072,-.9525,0;5.0566,-1.263,0;6.2193,.0248,0;4.3105,-.5894,0;5.4731,.6984,0;4.515,.3947,0;1.3131,.9519,0;;-.3065,.9519,0;4.708,1.8877,0;6.6625,1.4635,0;2.2646,1.2597,0;5.6852,1.6756,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;6.3783,-1.2876,0;4.9527,-1.7521,0;6.6952,.178,0;3.8352,-.7447,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.6019,1.3991,0;4.814,2.3764,0;4.2194,1.9938,0;6.7685,1.9522,0;6.5564,.9749,0;7.1511,1.3575,0;2.1107,1.7354,0;2.4184,.7839,0;5.7913,2.1643,0;.4999,2.0426,0;1.2948,-.4048,0;
Duplicates	DB13736_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13736_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13736_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13736_p7.sdf