CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108704_p0_t0 (9324)

Formula C₁₅H₂₂N₄O₃

MW 306.36

InChIKey QSUQTTMGYCRJAQ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 2.6568

PSA 86.52

MR 92.7002

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.53947

PM7_Total_Energy_ev -3765.15589

PM7_Electronic_Energy_ev -28969.04137

PM7_Dipole_Debye 4.45126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.684

PM7_LUMO_Energy_ev -1.522

PM7_COSMO_Area_square_ang 315.9

PM7_COSMO_Volue_cubic_ang 386.33

PM7_Electron_Affinity_ev 1.522

PM7_Ionization_Energy_ev 8.684

PM7_Energy_Gap_ev 7.162

PM7_Global_Hardness_ev 3.581

PM7_Global_Softness_ev 0.27925160569673274

PM7_Chemical_Potential_ev -5.103

PM7_Electronigativity_ev 5.103

PM7_Back_Donation_Energy_ev -0.89525

PM7_Electrophilicity_ev 3.6359409382853953

OPENEYE_Name 1-[(4-nitrophenyl)methoxy]-~{N}-pentyl-4,5-dihydroimidazol-2-amine

SMILES c1cc(ccc1CON2C(=NCC2)NCCCCC)[N+](=O)[O-]

Canonical_SMILES CCCCCNC1=NCCN1OCc1ccc(cc1)[N](=O)O

InChI 1/C15H22N4O3/c1-2-3-4-9-16-15-17-10-11-18(15)22-12-13-5-7-14(8-6-13)19(20)21/h5-8H,2-4,9-12H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H23N4O3/c1-2-3-4-9-16-15-17-10-11-18(15)22-12-13-5-7-14(8-6-13)19(20)21/h5-8H,2-4,9-12H2,1H3,(H,16,17)(H,20,21)

AuxInfo 1/1/N:10,12,13,14,1,2,3,4,15,8,9,11,5,6,7,18,16,17,19,20,21,22/E:(5,6)(7,8)(20,21)/F:m/E:m/CRV:19.5/rA:44nCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5;s10;s12;s13;s14;d7s8;s7s9;s7s15;s6;s19;d19;s11s17;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;/rC:2.2253,4.5453,0;3.0951,3.044,0;3.095,5.0492,0;3.9648,3.548,0;2.2297,3.5452,0;3.9692,4.5531,0;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;4.8345,5.0544,0;4.8329,6.0544,0;5.7013,4.5558,0;.4992,2.5426,0;1.7915,4.794,0;3.0951,2.544,0;3.0928,5.5492,0;4.3975,3.2974,0;.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;

Duplicates CHEMBL108704_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108704_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108704_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108704_p0_t0.sdf

Formula	C₁₅H₂₂N₄O₃
MW	306.36
InChIKey	QSUQTTMGYCRJAQ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	2.6568
PSA	86.52
MR	92.7002
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.53947
PM7_Total_Energy_ev	-3765.15589
PM7_Electronic_Energy_ev	-28969.04137
PM7_Dipole_Debye	4.45126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.684
PM7_LUMO_Energy_ev	-1.522
PM7_COSMO_Area_square_ang	315.9
PM7_COSMO_Volue_cubic_ang	386.33
PM7_Electron_Affinity_ev	1.522
PM7_Ionization_Energy_ev	8.684
PM7_Energy_Gap_ev	7.162
PM7_Global_Hardness_ev	3.581
PM7_Global_Softness_ev	0.27925160569673274
PM7_Chemical_Potential_ev	-5.103
PM7_Electronigativity_ev	5.103
PM7_Back_Donation_Energy_ev	-0.89525
PM7_Electrophilicity_ev	3.6359409382853953
OPENEYE_Name	1-[(4-nitrophenyl)methoxy]-~{N}-pentyl-4,5-dihydroimidazol-2-amine
SMILES	c1cc(ccc1CON2C(=NCC2)NCCCCC)[N+](=O)[O-]
Canonical_SMILES	CCCCCNC1=NCCN1OCc1ccc(cc1)[N](=O)O
InChI	1/C15H22N4O3/c1-2-3-4-9-16-15-17-10-11-18(15)22-12-13-5-7-14(8-6-13)19(20)21/h5-8H,2-4,9-12H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H23N4O3/c1-2-3-4-9-16-15-17-10-11-18(15)22-12-13-5-7-14(8-6-13)19(20)21/h5-8H,2-4,9-12H2,1H3,(H,16,17)(H,20,21)
AuxInfo	1/1/N:10,12,13,14,1,2,3,4,15,8,9,11,5,6,7,18,16,17,19,20,21,22/E:(5,6)(7,8)(20,21)/F:m/E:m/CRV:19.5/rA:44nCCCCCCCCCCCCCCCNNNN+O-OOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;;s5;s10;s12;s13;s14;d7s8;s7s9;s7s15;s6;s19;d19;s11s17;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;/rC:2.2253,4.5453,0;3.0951,3.044,0;3.095,5.0492,0;3.9648,3.548,0;2.2297,3.5452,0;3.9692,4.5531,0;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;4.8345,5.0544,0;4.8329,6.0544,0;5.7013,4.5558,0;.4992,2.5426,0;1.7915,4.794,0;3.0951,2.544,0;3.0928,5.5492,0;4.3975,3.2974,0;.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;
Duplicates	CHEMBL108704_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108704_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108704_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108704_p0_t0.sdf