CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106387_m2_p7_t0 (6723)

Formula C₁₈H₂₈N₆O

MW 344.46

InChIKey DFHBFAJOSVFOCA-AJNIESAYNA-O

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 3.1286

PSA 79.36

MR 103.269

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 367.38814

PM7_Total_Energy_ev -3985.65724

PM7_Electronic_Energy_ev -30899.72817

PM7_Dipole_Debye 3.87286

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.992

PM7_LUMO_Energy_ev -6.068

PM7_COSMO_Area_square_ang 417.02

PM7_COSMO_Volue_cubic_ang 443.29

PM7_Electron_Affinity_ev 6.068

PM7_Ionization_Energy_ev 13.992

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -10.03

PM7_Electronigativity_ev 10.03

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 12.695721857647653

OPENEYE_Name (~{E})-[[(2~{E})-2-[[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methylene]hydrazino]-(ethylamino)methylene]-ethyl-ammonium

SMILES c1cc(ccc1C=NNC(=[NH+]CC)NCC)OCc2n(cc[n+]2C)C

Canonical_SMILES CCN/C(=[NH]CC)/N/N=C/c1ccc(cc1)OCc1n(C)ccn1C

InChI 1/C18H27N6O/c1-5-19-18(20-6-2)22-21-13-15-7-9-16(10-8-15)25-14-17-23(3)11-12-24(17)4/h7-13H,5-6,14H2,1-4H3,(H2,19,20,22)/q+1/p+1/fC18H28N6O/h19-20,22H/q+2

InChI_3D 1S/C18H28N6O/c1-5-19-18(20-6-2)22-21-13-15-7-9-16(10-8-15)25-14-17-23(3)11-12-24(17)4/h7-13,19-20,22H,5-6,14H2,1-4H3/b19-18+,21-13+

AuxInfo 1/1/N:12,13,14,15,17,18,1,2,3,4,5,6,10,16,7,8,9,11,20,23,19,24,21,22,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(19,20)(23,24)/F:m/E:m/CRV:24+1/rA:53nCCCCCCCCCCCCCCCCCCNN+NN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s7;;;;;;s9;s12;s13;w10;w11s17;s5s9s14;s6d9s15;s11s18;s11s19;s8s16;s1;s2;s3;s4;s5;s6;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s23;s24;s20;/rC:4.4999,-.7604,0;5.6626,.5274,0;3.7538,-.0868,0;4.9165,1.201,0;;-.3065,.9519,0;5.4505,-.4499,0;3.9583,.8973,0;1.3131,.9519,0;6.1928,-1.12,0;6.5166,-3.7459,0;5.1467,-6.0094,0;6.8404,-6.3717,0;1.5883,-.8097,0;.4992,2.5426,0;2.2646,1.2597,0;5.3559,-5.0315,0;7.0497,-5.3939,0;5.9836,-2.0979,0;5.5651,-4.0536,0;1.0014,0,0;.5007,1.5426,0;7.2589,-4.416,0;6.7258,-2.768,0;3.216,1.5674,0;4.396,-1.2495,0;6.1385,.6806,0;3.2785,-.2421,0;5.0225,1.6896,0;-.2944,-.4041,0;-.7821,1.1062,0;6.6685,-.9661,0;5.6357,-6.114,0;4.6578,-5.9048,0;5.0421,-6.4983,0;6.3515,-6.2671,0;7.3294,-6.4763,0;6.7358,-6.8607,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.1107,1.7354,0;2.4184,.7839,0;4.867,-4.9269,0;5.8449,-5.1361,0;7.5386,-5.4985,0;6.5607,-5.2893,0;7.7346,-4.2621,0;7.2016,-2.6141,0;5.194,-3.7186,0;

Duplicates CHEMBL106387_m2_p7_t0;CHEMBL1626719_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106387_m2_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106387_m2_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106387_m2_p7_t0.sdf

Formula	C₁₈H₂₈N₆O
MW	344.46
InChIKey	DFHBFAJOSVFOCA-AJNIESAYNA-O
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	3.1286
PSA	79.36
MR	103.269
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	367.38814
PM7_Total_Energy_ev	-3985.65724
PM7_Electronic_Energy_ev	-30899.72817
PM7_Dipole_Debye	3.87286
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.992
PM7_LUMO_Energy_ev	-6.068
PM7_COSMO_Area_square_ang	417.02
PM7_COSMO_Volue_cubic_ang	443.29
PM7_Electron_Affinity_ev	6.068
PM7_Ionization_Energy_ev	13.992
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-10.03
PM7_Electronigativity_ev	10.03
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	12.695721857647653
OPENEYE_Name	(~{E})-[[(2~{E})-2-[[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methylene]hydrazino]-(ethylamino)methylene]-ethyl-ammonium
SMILES	c1cc(ccc1C=NNC(=[NH+]CC)NCC)OCc2n(cc[n+]2C)C
Canonical_SMILES	CCN/C(=[NH]CC)/N/N=C/c1ccc(cc1)OCc1n(C)ccn1C
InChI	1/C18H27N6O/c1-5-19-18(20-6-2)22-21-13-15-7-9-16(10-8-15)25-14-17-23(3)11-12-24(17)4/h7-13H,5-6,14H2,1-4H3,(H2,19,20,22)/q+1/p+1/fC18H28N6O/h19-20,22H/q+2
InChI_3D	1S/C18H28N6O/c1-5-19-18(20-6-2)22-21-13-15-7-9-16(10-8-15)25-14-17-23(3)11-12-24(17)4/h7-13,19-20,22H,5-6,14H2,1-4H3/b19-18+,21-13+
AuxInfo	1/1/N:12,13,14,15,17,18,1,2,3,4,5,6,10,16,7,8,9,11,20,23,19,24,21,22,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(19,20)(23,24)/F:m/E:m/CRV:24+1/rA:53nCCCCCCCCCCCCCCCCCCNN+NN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s7;;;;;;s9;s12;s13;w10;w11s17;s5s9s14;s6d9s15;s11s18;s11s19;s8s16;s1;s2;s3;s4;s5;s6;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s23;s24;s20;/rC:4.4999,-.7604,0;5.6626,.5274,0;3.7538,-.0868,0;4.9165,1.201,0;;-.3065,.9519,0;5.4505,-.4499,0;3.9583,.8973,0;1.3131,.9519,0;6.1928,-1.12,0;6.5166,-3.7459,0;5.1467,-6.0094,0;6.8404,-6.3717,0;1.5883,-.8097,0;.4992,2.5426,0;2.2646,1.2597,0;5.3559,-5.0315,0;7.0497,-5.3939,0;5.9836,-2.0979,0;5.5651,-4.0536,0;1.0014,0,0;.5007,1.5426,0;7.2589,-4.416,0;6.7258,-2.768,0;3.216,1.5674,0;4.396,-1.2495,0;6.1385,.6806,0;3.2785,-.2421,0;5.0225,1.6896,0;-.2944,-.4041,0;-.7821,1.1062,0;6.6685,-.9661,0;5.6357,-6.114,0;4.6578,-5.9048,0;5.0421,-6.4983,0;6.3515,-6.2671,0;7.3294,-6.4763,0;6.7358,-6.8607,0;1.1834,-1.1031,0;1.8817,-1.2145,0;1.9931,-.5163,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.1107,1.7354,0;2.4184,.7839,0;4.867,-4.9269,0;5.8449,-5.1361,0;7.5386,-5.4985,0;6.5607,-5.2893,0;7.7346,-4.2621,0;7.2016,-2.6141,0;5.194,-3.7186,0;
Duplicates	CHEMBL106387_m2_p7_t0;CHEMBL1626719_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106387_m2_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106387_m2_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106387_m2_p7_t0.sdf