CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106387_m2_p0_t0 (6721)

Formula C₁₈H₂₇N₆O

MW 343.45

InChIKey DFHBFAJOSVFOCA-YGZLFCMANA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 2.9144

PSA 67.87

MR 102.306

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 215.45192

PM7_Total_Energy_ev -3978.9423

PM7_Electronic_Energy_ev -30490.05447

PM7_Dipole_Debye 22.76097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.985

PM7_LUMO_Energy_ev -4.401

PM7_COSMO_Area_square_ang 413.54

PM7_COSMO_Volue_cubic_ang 439.4

PM7_Electron_Affinity_ev 4.401

PM7_Ionization_Energy_ev 9.985

PM7_Energy_Gap_ev 5.584

PM7_Global_Hardness_ev 2.792

PM7_Global_Softness_ev 0.35816618911174786

PM7_Chemical_Potential_ev -7.193

PM7_Electronigativity_ev 7.193

PM7_Back_Donation_Energy_ev -0.698

PM7_Electrophilicity_ev 9.265624820916905

OPENEYE_Name 1-[(~{E})-[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methyleneamino]-2,3-diethyl-guanidine

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

Canonical_SMILES CCN/C(=NCC)/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/f/h19,22H

InChI_3D 1S/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)/b21-13+

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:13,12,14,15,18,17,1,2,3,4,5,6,10,16,7,8,9,11,23,20,19,24,21,22,25/E:(3,4)(7,8)(9,10)(11,12)(23,24)/CRV:24+1/rA:52nCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL106387_m2_p0_t0;CHEMBL1626719_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106387_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106387_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106387_m2_p0_t0.sdf

Formula	C₁₈H₂₇N₆O
MW	343.45
InChIKey	DFHBFAJOSVFOCA-YGZLFCMANA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	2.9144
PSA	67.87
MR	102.306
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	215.45192
PM7_Total_Energy_ev	-3978.9423
PM7_Electronic_Energy_ev	-30490.05447
PM7_Dipole_Debye	22.76097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.985
PM7_LUMO_Energy_ev	-4.401
PM7_COSMO_Area_square_ang	413.54
PM7_COSMO_Volue_cubic_ang	439.4
PM7_Electron_Affinity_ev	4.401
PM7_Ionization_Energy_ev	9.985
PM7_Energy_Gap_ev	5.584
PM7_Global_Hardness_ev	2.792
PM7_Global_Softness_ev	0.35816618911174786
PM7_Chemical_Potential_ev	-7.193
PM7_Electronigativity_ev	7.193
PM7_Back_Donation_Energy_ev	-0.698
PM7_Electrophilicity_ev	9.265624820916905
OPENEYE_Name	1-[(~{E})-[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methyleneamino]-2,3-diethyl-guanidine
SMILES	c1cc(ccc1C=NNC(=NCC)NCC)OCc2n(cc[n+]2C)C
Canonical_SMILES	CCN/C(=NCC)/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/f/h19,22H
InChI_3D	1S/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)/b21-13+
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:13,12,14,15,18,17,1,2,3,4,5,6,10,16,7,8,9,11,23,20,19,24,21,22,25/E:(3,4)(7,8)(9,10)(11,12)(23,24)/CRV:24+1/rA:52nCCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL106387_m2_p0_t0;CHEMBL1626719_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106387_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106387_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106387_m2_p0_t0.sdf