CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106387_m2_p0_t1 (6722)

Formula C₁₈H₂₈N₆O

MW 344.46

InChIKey QRTKLGLHGOEMKW-BJNAYCJNNA-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 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 3.7664

PSA 79.69

MR 101.638

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 387.22643

PM7_Total_Energy_ev -3984.80082

PM7_Electronic_Energy_ev -31102.15964

PM7_Dipole_Debye 3.69009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.19

PM7_LUMO_Energy_ev -7.026

PM7_COSMO_Area_square_ang 416.44

PM7_COSMO_Volue_cubic_ang 442.57

PM7_Electron_Affinity_ev 7.026

PM7_Ionization_Energy_ev 14.19

PM7_Energy_Gap_ev 7.164

PM7_Global_Hardness_ev 3.582

PM7_Global_Softness_ev 0.27917364600781686

PM7_Chemical_Potential_ev -10.608

PM7_Electronigativity_ev 10.608

PM7_Back_Donation_Energy_ev -0.8955

PM7_Electrophilicity_ev 15.707658291457287

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

SMILES c1cc(ccc1CN=NC(=[NH+]CC)NCC)OCc2n(cc[n+]2C)C

Canonical_SMILES CCN/C(=[NH]/CC)/N=N/Cc1ccc(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/h7-12H,5-6,13-14H2,1-4H3,(H,19,20)/q+1/p+1/fC18H28N6O/h19-20H/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/h7-12,19-20H,5-6,13-14H2,1-4H3/b19-18-,22-21+

AuxInfo 1/1/N:11,12,13,14,17,18,1,2,3,4,5,6,15,16,7,8,9,10,23,24,20,19,21,22,25/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:53nCCCCCCCCCCCCCCCCCCNNNN+NN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;;;;;s7;s9;s11;s12;s10;s15w19;s5s9s13;s6d9s14;s10s17;w10s18;s8s16;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;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;8.6288,-2.1525,0;11.0647,-3.185,0;9.9041,-4.4706,0;1.5883,-.8097,0;.4992,2.5426,0;6.1928,-1.12,0;2.2646,1.2597,0;10.3225,-2.5149,0;9.1618,-3.8005,0;7.8865,-1.4824,0;6.935,-1.7901,0;1.0014,0,0;.5007,1.5426,0;9.5802,-1.8448,0;8.4195,-3.1304,0;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;11.3998,-2.8139,0;10.7297,-3.5561,0;11.4359,-3.52,0;10.2391,-4.0995,0;9.569,-4.8417,0;10.2752,-4.8057,0;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;6.5278,-.7489,0;5.8577,-1.4912,0;2.1107,1.7354,0;2.4184,.7839,0;9.9874,-2.886,0;10.6575,-2.1437,0;8.8267,-4.1716,0;9.4969,-3.4294,0;9.6848,-1.3558,0;7.9438,-3.2843,0;

Duplicates CHEMBL106387_m2_p0_t1;CHEMBL106387_m2_p7_t1;CHEMBL1626719_p0_t1;CHEMBL1626719_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106387_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106387_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106387_m2_p0_t1.sdf

Formula	C₁₈H₂₈N₆O
MW	344.46
InChIKey	QRTKLGLHGOEMKW-BJNAYCJNNA-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	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	3.7664
PSA	79.69
MR	101.638
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	387.22643
PM7_Total_Energy_ev	-3984.80082
PM7_Electronic_Energy_ev	-31102.15964
PM7_Dipole_Debye	3.69009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.19
PM7_LUMO_Energy_ev	-7.026
PM7_COSMO_Area_square_ang	416.44
PM7_COSMO_Volue_cubic_ang	442.57
PM7_Electron_Affinity_ev	7.026
PM7_Ionization_Energy_ev	14.19
PM7_Energy_Gap_ev	7.164
PM7_Global_Hardness_ev	3.582
PM7_Global_Softness_ev	0.27917364600781686
PM7_Chemical_Potential_ev	-10.608
PM7_Electronigativity_ev	10.608
PM7_Back_Donation_Energy_ev	-0.8955
PM7_Electrophilicity_ev	15.707658291457287
OPENEYE_Name	(~{Z})-[[(~{E})-[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methylazo]-(ethylamino)methylene]-ethyl-ammonium
SMILES	c1cc(ccc1CN=NC(=[NH+]CC)NCC)OCc2n(cc[n+]2C)C
Canonical_SMILES	CCN/C(=[NH]/CC)/N=N/Cc1ccc(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/h7-12H,5-6,13-14H2,1-4H3,(H,19,20)/q+1/p+1/fC18H28N6O/h19-20H/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/h7-12,19-20H,5-6,13-14H2,1-4H3/b19-18-,22-21+
AuxInfo	1/1/N:11,12,13,14,17,18,1,2,3,4,5,6,15,16,7,8,9,10,23,24,20,19,21,22,25/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:53nCCCCCCCCCCCCCCCCCCNNNN+NN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;;;;;s7;s9;s11;s12;s10;s15w19;s5s9s13;s6d9s14;s10s17;w10s18;s8s16;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;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;8.6288,-2.1525,0;11.0647,-3.185,0;9.9041,-4.4706,0;1.5883,-.8097,0;.4992,2.5426,0;6.1928,-1.12,0;2.2646,1.2597,0;10.3225,-2.5149,0;9.1618,-3.8005,0;7.8865,-1.4824,0;6.935,-1.7901,0;1.0014,0,0;.5007,1.5426,0;9.5802,-1.8448,0;8.4195,-3.1304,0;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;11.3998,-2.8139,0;10.7297,-3.5561,0;11.4359,-3.52,0;10.2391,-4.0995,0;9.569,-4.8417,0;10.2752,-4.8057,0;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;6.5278,-.7489,0;5.8577,-1.4912,0;2.1107,1.7354,0;2.4184,.7839,0;9.9874,-2.886,0;10.6575,-2.1437,0;8.8267,-4.1716,0;9.4969,-3.4294,0;9.6848,-1.3558,0;7.9438,-3.2843,0;
Duplicates	CHEMBL106387_m2_p0_t1;CHEMBL106387_m2_p7_t1;CHEMBL1626719_p0_t1;CHEMBL1626719_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106387_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106387_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106387_m2_p0_t1.sdf