CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107990_p7 (8552)

Formula C₁₇H₂₈N₃O

MW 290.43

InChIKey HDOZLNMOMAYHFZ-ABVCTZESNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 10

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 3.28

logP 2.9808

PSA 48.35

MR 96.0354

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.27718

PM7_Total_Energy_ev -3312.23931

PM7_Electronic_Energy_ev -25500.57077

PM7_Dipole_Debye 12.62784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.55

PM7_LUMO_Energy_ev -4.474

PM7_COSMO_Area_square_ang 367.77

PM7_COSMO_Volue_cubic_ang 392.87

PM7_Electron_Affinity_ev 4.474

PM7_Ionization_Energy_ev 11.55

PM7_Energy_Gap_ev 7.076

PM7_Global_Hardness_ev 3.538

PM7_Global_Softness_ev 0.2826455624646693

PM7_Chemical_Potential_ev -8.012

PM7_Electronigativity_ev 8.012

PM7_Back_Donation_Energy_ev -0.8845

PM7_Electrophilicity_ev 9.071812323346524

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

SMILES c1ccc(cc1)CCCON2C(=[NH+]CC2)NCCCCC

Canonical_SMILES CCCCCNC1=[NH]CCN1OCCCc1ccccc1

InChI 1/C17H27N3O/c1-2-3-7-12-18-17-19-13-14-20(17)21-15-8-11-16-9-5-4-6-10-16/h4-6,9-10H,2-3,7-8,11-15H2,1H3,(H,18,19)/p+1/fC17H28N3O/h18-19H/q+1

InChI_3D 1S/C17H28N3O/c1-2-3-7-12-18-17-19-13-14-20(17)21-15-8-11-16-9-5-4-6-10-16/h4-6,9-10,18-19H,2-3,7-8,11-15H2,1H3

AuxInfo 1/1/N:10,12,14,1,2,3,15,13,4,5,11,16,8,9,17,6,7,20,18,19,21/E:(5,6)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s6;s10;s11;s12;s14;s15;s13;d7s8;s7s9;s7s16;s17s19;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s18;/rC:5.6997,5.5558,0;5.7042,4.5557,0;4.8344,6.057,0;4.8344,4.0518,0;3.9646,5.553,0;3.9602,4.5479,0;1.3131,.9519,0;;-.3065,.9519,0;5.9758,-2.0909,0;3.095,4.0466,0;5.2336,-1.4208,0;2.2297,3.5452,0;4.4913,-.7507,0;3.7491,-.0806,0;3.0068,.5895,0;1.3644,3.0439,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;.4992,2.5426,0;6.1324,5.8064,0;6.1379,4.307,0;4.8343,6.557,0;4.8366,3.5518,0;3.532,5.8036,0;.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;3.3456,3.6139,0;2.8443,4.4792,0;4.8985,-1.7919,0;5.5686,-1.0497,0;2.4804,3.1126,0;1.979,3.9779,0;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;1.6151,2.6113,0;1.1138,3.4766,0;2.3692,1.7486,0;1.2948,-.4048,0;

Duplicates CHEMBL107990_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107990_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107990_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107990_p7.sdf

Formula	C₁₇H₂₈N₃O
MW	290.43
InChIKey	HDOZLNMOMAYHFZ-ABVCTZESNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	10
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	3.28
logP	2.9808
PSA	48.35
MR	96.0354
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.27718
PM7_Total_Energy_ev	-3312.23931
PM7_Electronic_Energy_ev	-25500.57077
PM7_Dipole_Debye	12.62784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.55
PM7_LUMO_Energy_ev	-4.474
PM7_COSMO_Area_square_ang	367.77
PM7_COSMO_Volue_cubic_ang	392.87
PM7_Electron_Affinity_ev	4.474
PM7_Ionization_Energy_ev	11.55
PM7_Energy_Gap_ev	7.076
PM7_Global_Hardness_ev	3.538
PM7_Global_Softness_ev	0.2826455624646693
PM7_Chemical_Potential_ev	-8.012
PM7_Electronigativity_ev	8.012
PM7_Back_Donation_Energy_ev	-0.8845
PM7_Electrophilicity_ev	9.071812323346524
OPENEYE_Name	~{N}-pentyl-1-(3-phenylpropoxy)-4,5-dihydroimidazol-3-ium-2-amine
SMILES	c1ccc(cc1)CCCON2C(=[NH+]CC2)NCCCCC
Canonical_SMILES	CCCCCNC1=[NH]CCN1OCCCc1ccccc1
InChI	1/C17H27N3O/c1-2-3-7-12-18-17-19-13-14-20(17)21-15-8-11-16-9-5-4-6-10-16/h4-6,9-10H,2-3,7-8,11-15H2,1H3,(H,18,19)/p+1/fC17H28N3O/h18-19H/q+1
InChI_3D	1S/C17H28N3O/c1-2-3-7-12-18-17-19-13-14-20(17)21-15-8-11-16-9-5-4-6-10-16/h4-6,9-10,18-19H,2-3,7-8,11-15H2,1H3
AuxInfo	1/1/N:10,12,14,1,2,3,15,13,4,5,11,16,8,9,17,6,7,20,18,19,21/E:(5,6)(9,10)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s6;s10;s11;s12;s14;s15;s13;d7s8;s7s9;s7s16;s17s19;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s20;s18;/rC:5.6997,5.5558,0;5.7042,4.5557,0;4.8344,6.057,0;4.8344,4.0518,0;3.9646,5.553,0;3.9602,4.5479,0;1.3131,.9519,0;;-.3065,.9519,0;5.9758,-2.0909,0;3.095,4.0466,0;5.2336,-1.4208,0;2.2297,3.5452,0;4.4913,-.7507,0;3.7491,-.0806,0;3.0068,.5895,0;1.3644,3.0439,0;1.0014,0,0;.5007,1.5426,0;2.2646,1.2597,0;.4992,2.5426,0;6.1324,5.8064,0;6.1379,4.307,0;4.8343,6.557,0;4.8366,3.5518,0;3.532,5.8036,0;.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;3.3456,3.6139,0;2.8443,4.4792,0;4.8985,-1.7919,0;5.5686,-1.0497,0;2.4804,3.1126,0;1.979,3.9779,0;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;1.6151,2.6113,0;1.1138,3.4766,0;2.3692,1.7486,0;1.2948,-.4048,0;
Duplicates	CHEMBL107990_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107990_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107990_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107990_p7.sdf