CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107193_p7 (7651)

Formula C₁₅H₂₄N₃O

MW 262.37

InChIKey DQMIMXPYDFCWMV-CQRHQVNSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 6

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 2.7

logP 2.5482

PSA 48.35

MR 86.4214

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.11831

PM7_Total_Energy_ev -3012.53206

PM7_Electronic_Energy_ev -23303.9367

PM7_Dipole_Debye 7.82403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.716

PM7_LUMO_Energy_ev -4.409

PM7_COSMO_Area_square_ang 297.8

PM7_COSMO_Volue_cubic_ang 356.37

PM7_Electron_Affinity_ev 4.409

PM7_Ionization_Energy_ev 12.716

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -8.5625

PM7_Electronigativity_ev 8.5625

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 8.825858462742266

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

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

Canonical_SMILES CCCCCNC1=[NH]CCN1OCc1ccccc1

InChI 1/C15H23N3O/c1-2-3-7-10-16-15-17-11-12-18(15)19-13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3,(H,16,17)/p+1/fC15H24N3O/h16-17H/q+1

InChI_3D 1S/C15H24N3O/c1-2-3-7-10-16-15-17-11-12-18(15)19-13-14-8-5-4-6-9-14/h4-6,8-9,16-17H,2-3,7,10-13H2,1H3

AuxInfo 1/1/N:10,12,13,1,2,3,14,4,5,15,8,9,11,6,7,18,16,17,19/E:(5,6)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s6;s10;s12;s13;s14;d7s8;s7s9;s7s15;s11s17;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s16;/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;5.9758,-2.0909,0;1.3644,3.0439,0;5.2336,-1.4208,0;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;6.3109,-1.7198,0;5.6408,-2.4621,0;6.347,-2.426,0;1.6151,2.6113,0;1.1138,3.4766,0;4.8985,-1.7919,0;5.5686,-1.0497,0;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 CHEMBL107193_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107193_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107193_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107193_p7.sdf

Formula	C₁₅H₂₄N₃O
MW	262.37
InChIKey	DQMIMXPYDFCWMV-CQRHQVNSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	6
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	2.7
logP	2.5482
PSA	48.35
MR	86.4214
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.11831
PM7_Total_Energy_ev	-3012.53206
PM7_Electronic_Energy_ev	-23303.9367
PM7_Dipole_Debye	7.82403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.716
PM7_LUMO_Energy_ev	-4.409
PM7_COSMO_Area_square_ang	297.8
PM7_COSMO_Volue_cubic_ang	356.37
PM7_Electron_Affinity_ev	4.409
PM7_Ionization_Energy_ev	12.716
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-8.5625
PM7_Electronigativity_ev	8.5625
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	8.825858462742266
OPENEYE_Name	1-benzyloxy-~{N}-pentyl-4,5-dihydroimidazol-3-ium-2-amine
SMILES	c1ccc(cc1)CON2C(=[NH+]CC2)NCCCCC
Canonical_SMILES	CCCCCNC1=[NH]CCN1OCc1ccccc1
InChI	1/C15H23N3O/c1-2-3-7-10-16-15-17-11-12-18(15)19-13-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3,(H,16,17)/p+1/fC15H24N3O/h16-17H/q+1
InChI_3D	1S/C15H24N3O/c1-2-3-7-10-16-15-17-11-12-18(15)19-13-14-8-5-4-6-9-14/h4-6,8-9,16-17H,2-3,7,10-13H2,1H3
AuxInfo	1/1/N:10,12,13,1,2,3,14,4,5,15,8,9,11,6,7,18,16,17,19/E:(5,6)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s6;s10;s12;s13;s14;d7s8;s7s9;s7s15;s11s17;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s16;/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;5.9758,-2.0909,0;1.3644,3.0439,0;5.2336,-1.4208,0;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;6.3109,-1.7198,0;5.6408,-2.4621,0;6.347,-2.426,0;1.6151,2.6113,0;1.1138,3.4766,0;4.8985,-1.7919,0;5.5686,-1.0497,0;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	CHEMBL107193_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107193_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107193_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107193_p7.sdf