CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08803_p7 (8440)

Formula C₁₄H₂₁N₂O

MW 233.33

InChIKey QRORCRWSRPKEHR-QEDHGFIQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 39

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 1.92

logP 2.4775

PSA 45.11

MR 79.4774

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.25048

PM7_Total_Energy_ev -2664.19292

PM7_Electronic_Energy_ev -18681.96476

PM7_Dipole_Debye 13.48773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.604

PM7_LUMO_Energy_ev -4.46

PM7_COSMO_Area_square_ang 286.87

PM7_COSMO_Volue_cubic_ang 305.41

PM7_Electron_Affinity_ev 4.46

PM7_Ionization_Energy_ev 11.604

PM7_Energy_Gap_ev 7.144

PM7_Global_Hardness_ev 3.572

PM7_Global_Softness_ev 0.2799552071668533

PM7_Chemical_Potential_ev -8.032

PM7_Electronigativity_ev 8.032

PM7_Back_Donation_Energy_ev -0.893

PM7_Electrophilicity_ev 9.03037849944009

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

SMILES c1cc(c(cc1C)OCC2=[NH+]CCN2)C(C)C

Canonical_SMILES Cc1ccc(c(c1)OCC1=[NH]CCN1)C(C)C

InChI 1/C14H20N2O/c1-10(2)12-5-4-11(3)8-13(12)17-9-14-15-6-7-16-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,16)/p+1/fC14H21N2O/h15-16H/q+1

InChI_3D 1S/C14H21N2O/c1-10(2)12-5-4-11(3)8-13(12)17-9-14-15-6-7-16-14/h4-5,8,10,15-16H,6-7,9H2,1-3H3

AuxInfo 1/1/N:11,12,10,1,2,8,9,3,13,14,4,5,6,7,15,16,17/E:(1,2)(6,7)(15,16)/F:m/E:m/rA:38nCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s4;;;s7;s5s11s12;d7s8;s7s9;s6s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s16;s15;/rC:5.4505,-.4499,0;5.6626,.5274,0;3.7538,-.0868,0;4.4999,-.7604,0;4.9165,1.201,0;3.9583,.8973,0;1.3131,.9519,0;;-.3065,.9519,0;4.2921,-1.7386,0;6.2649,2.6991,0;4.3104,3.1233,0;2.2646,1.2597,0;5.2876,2.9112,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;5.8216,-.785,0;6.1385,.6806,0;3.2785,-.2421,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.7812,-1.8425,0;3.803,-1.6347,0;4.1882,-2.2277,0;6.3709,3.1877,0;6.1588,2.2104,0;6.7535,2.593,0;4.2043,2.6346,0;4.4164,3.6119,0;3.8218,3.2293,0;2.1107,1.7354,0;2.4184,.7839,0;5.3937,3.3998,0;.4999,2.0426,0;1.2948,-.4048,0;

Duplicates DB08803_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08803_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08803_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08803_p7.sdf

Formula	C₁₄H₂₁N₂O
MW	233.33
InChIKey	QRORCRWSRPKEHR-QEDHGFIQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	39
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	1.92
logP	2.4775
PSA	45.11
MR	79.4774
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.25048
PM7_Total_Energy_ev	-2664.19292
PM7_Electronic_Energy_ev	-18681.96476
PM7_Dipole_Debye	13.48773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.604
PM7_LUMO_Energy_ev	-4.46
PM7_COSMO_Area_square_ang	286.87
PM7_COSMO_Volue_cubic_ang	305.41
PM7_Electron_Affinity_ev	4.46
PM7_Ionization_Energy_ev	11.604
PM7_Energy_Gap_ev	7.144
PM7_Global_Hardness_ev	3.572
PM7_Global_Softness_ev	0.2799552071668533
PM7_Chemical_Potential_ev	-8.032
PM7_Electronigativity_ev	8.032
PM7_Back_Donation_Energy_ev	-0.893
PM7_Electrophilicity_ev	9.03037849944009
OPENEYE_Name	2-[(2-isopropyl-5-methyl-phenoxy)methyl]-4,5-dihydro-1~{H}-imidazol-3-ium
SMILES	c1cc(c(cc1C)OCC2=[NH+]CCN2)C(C)C
Canonical_SMILES	Cc1ccc(c(c1)OCC1=[NH]CCN1)C(C)C
InChI	1/C14H20N2O/c1-10(2)12-5-4-11(3)8-13(12)17-9-14-15-6-7-16-14/h4-5,8,10H,6-7,9H2,1-3H3,(H,15,16)/p+1/fC14H21N2O/h15-16H/q+1
InChI_3D	1S/C14H21N2O/c1-10(2)12-5-4-11(3)8-13(12)17-9-14-15-6-7-16-14/h4-5,8,10,15-16H,6-7,9H2,1-3H3
AuxInfo	1/1/N:11,12,10,1,2,8,9,3,13,14,4,5,6,7,15,16,17/E:(1,2)(6,7)(15,16)/F:m/E:m/rA:38nCCCCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s8;s4;;;s7;s5s11s12;d7s8;s7s9;s6s13;s1;s2;s3;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s16;s15;/rC:5.4505,-.4499,0;5.6626,.5274,0;3.7538,-.0868,0;4.4999,-.7604,0;4.9165,1.201,0;3.9583,.8973,0;1.3131,.9519,0;;-.3065,.9519,0;4.2921,-1.7386,0;6.2649,2.6991,0;4.3104,3.1233,0;2.2646,1.2597,0;5.2876,2.9112,0;1.0014,0,0;.5007,1.5426,0;3.216,1.5674,0;5.8216,-.785,0;6.1385,.6806,0;3.2785,-.2421,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.7812,-1.8425,0;3.803,-1.6347,0;4.1882,-2.2277,0;6.3709,3.1877,0;6.1588,2.2104,0;6.7535,2.593,0;4.2043,2.6346,0;4.4164,3.6119,0;3.8218,3.2293,0;2.1107,1.7354,0;2.4184,.7839,0;5.3937,3.3998,0;.4999,2.0426,0;1.2948,-.4048,0;
Duplicates	DB08803_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08803_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08803_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08803_p7.sdf