CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106199_p7 (6512)

Formula C₁₄H₂₂N₃O

MW 248.35

InChIKey HDIQSVXBCIFGHT-BPLHKNFANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 2.1581

PSA 48.35

MR 81.6144

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.18972

PM7_Total_Energy_ev -2862.33641

PM7_Electronic_Energy_ev -20216.52346

PM7_Dipole_Debye 8.11225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.391

PM7_LUMO_Energy_ev -4.448

PM7_COSMO_Area_square_ang 310.98

PM7_COSMO_Volue_cubic_ang 328.61

PM7_Electron_Affinity_ev 4.448

PM7_Ionization_Energy_ev 12.391

PM7_Energy_Gap_ev 7.943

PM7_Global_Hardness_ev 3.9715

PM7_Global_Softness_ev 0.2517940324814302

PM7_Chemical_Potential_ev -8.4195

PM7_Electronigativity_ev 8.4195

PM7_Back_Donation_Energy_ev -0.992875

PM7_Electrophilicity_ev 8.92458520080574

OPENEYE_Name 1-benzyloxy-~{N}-butyl-4,5-dihydroimidazol-3-ium-2-amine

SMILES c1ccc(cc1)CON2C(=[NH+]CC2)NCCCC

Canonical_SMILES CCCCNC1=[NH]CCN1OCc1ccccc1

InChI 1/C14H21N3O/c1-2-3-9-15-14-16-10-11-17(14)18-12-13-7-5-4-6-8-13/h4-8H,2-3,9-12H2,1H3,(H,15,16)/p+1/fC14H22N3O/h15-16H/q+1

InChI_3D 1S/C14H22N3O/c1-2-3-9-15-14-16-10-11-17(14)18-12-13-7-5-4-6-8-13/h4-8,15-16H,2-3,9-12H2,1H3

AuxInfo 1/1/N:10,12,13,1,2,3,4,5,14,8,9,11,6,7,17,15,16,18/E:(5,6)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s6;s10;s12;s13;d7s8;s7s9;s7s14;s11s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s15;/rC:3.9692,4.5531,0;3.9736,3.5531,0;3.1038,5.0543,0;3.1039,3.0492,0;2.2341,4.5504,0;2.2297,3.5452,0;1.3131,.9519,0;;-.3065,.9519,0;5.2336,-1.4208,0;1.3644,3.0439,0;4.4913,-.7507,0;3.7491,-.0806,0;3.0068,.5895,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;.4992,2.5426,0;4.4018,4.8038,0;4.4074,3.3044,0;3.1038,5.5543,0;3.1061,2.5492,0;1.8014,4.801,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.8985,-1.7919,0;5.5686,-1.0497,0;5.6047,-1.7559,0;1.6151,2.6113,0;1.1138,3.4766,0;4.8264,-.3796,0;4.1563,-1.1218,0;4.0841,.2905,0;3.414,-.4517,0;3.3419,.9607,0;2.6718,.2184,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates CHEMBL106199_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106199_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106199_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106199_p7.sdf

Formula	C₁₄H₂₂N₃O
MW	248.35
InChIKey	HDIQSVXBCIFGHT-BPLHKNFANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	2.1581
PSA	48.35
MR	81.6144
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.18972
PM7_Total_Energy_ev	-2862.33641
PM7_Electronic_Energy_ev	-20216.52346
PM7_Dipole_Debye	8.11225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.391
PM7_LUMO_Energy_ev	-4.448
PM7_COSMO_Area_square_ang	310.98
PM7_COSMO_Volue_cubic_ang	328.61
PM7_Electron_Affinity_ev	4.448
PM7_Ionization_Energy_ev	12.391
PM7_Energy_Gap_ev	7.943
PM7_Global_Hardness_ev	3.9715
PM7_Global_Softness_ev	0.2517940324814302
PM7_Chemical_Potential_ev	-8.4195
PM7_Electronigativity_ev	8.4195
PM7_Back_Donation_Energy_ev	-0.992875
PM7_Electrophilicity_ev	8.92458520080574
OPENEYE_Name	1-benzyloxy-~{N}-butyl-4,5-dihydroimidazol-3-ium-2-amine
SMILES	c1ccc(cc1)CON2C(=[NH+]CC2)NCCCC
Canonical_SMILES	CCCCNC1=[NH]CCN1OCc1ccccc1
InChI	1/C14H21N3O/c1-2-3-9-15-14-16-10-11-17(14)18-12-13-7-5-4-6-8-13/h4-8H,2-3,9-12H2,1H3,(H,15,16)/p+1/fC14H22N3O/h15-16H/q+1
InChI_3D	1S/C14H22N3O/c1-2-3-9-15-14-16-10-11-17(14)18-12-13-7-5-4-6-8-13/h4-8,15-16H,2-3,9-12H2,1H3
AuxInfo	1/1/N:10,12,13,1,2,3,4,5,14,8,9,11,6,7,17,15,16,18/E:(5,6)(7,8)/F:m/E:m/rA:40nCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s6;s10;s12;s13;d7s8;s7s9;s7s14;s11s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s15;/rC:3.9692,4.5531,0;3.9736,3.5531,0;3.1038,5.0543,0;3.1039,3.0492,0;2.2341,4.5504,0;2.2297,3.5452,0;1.3131,.9519,0;;-.3065,.9519,0;5.2336,-1.4208,0;1.3644,3.0439,0;4.4913,-.7507,0;3.7491,-.0806,0;3.0068,.5895,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;.4992,2.5426,0;4.4018,4.8038,0;4.4074,3.3044,0;3.1038,5.5543,0;3.1061,2.5492,0;1.8014,4.801,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.8985,-1.7919,0;5.5686,-1.0497,0;5.6047,-1.7559,0;1.6151,2.6113,0;1.1138,3.4766,0;4.8264,-.3796,0;4.1563,-1.1218,0;4.0841,.2905,0;3.414,-.4517,0;3.3419,.9607,0;2.6718,.2184,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	CHEMBL106199_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106199_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106199_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106199_p7.sdf