CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103184_m2_p0_t0 (3289)

Formula C₁₉H₂₇N₆

MW 339.46

InChIKey WMXLVRNBFURJNO-YMDPMWDJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.01

logP 3.5058

PSA 58.64

MR 106.697

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 259.50944

PM7_Total_Energy_ev -3806.61898

PM7_Electronic_Energy_ev -29253.38085

PM7_Dipole_Debye 20.78647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.126

PM7_LUMO_Energy_ev -4.197

PM7_COSMO_Area_square_ang 416.53

PM7_COSMO_Volue_cubic_ang 440.04

PM7_Electron_Affinity_ev 4.197

PM7_Ionization_Energy_ev 10.126

PM7_Energy_Gap_ev 5.929

PM7_Global_Hardness_ev 2.9645

PM7_Global_Softness_ev 0.33732501264968795

PM7_Chemical_Potential_ev -7.1615

PM7_Electronigativity_ev 7.1615

PM7_Back_Donation_Energy_ev -0.741125

PM7_Electrophilicity_ev 8.650207834373418

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

SMILES c1cc(ccc1C=Cc2n(cc[n+]2C)C)C=NNC(=NCC)NCC

Canonical_SMILES CCN/C(=NCC)/N/N=C/c1ccc(cc1)/C=C/c1n(C)ccn1C

InChI 1/C19H26N6/c1-5-20-19(21-6-2)23-22-15-17-9-7-16(8-10-17)11-12-18-24(3)13-14-25(18)4/h7-15H,5-6H2,1-4H3,(H,20,21)/p+1/fC19H27N6/h20,23H/q+1

InChI_3D 1S/C19H27N6/c1-5-20-19(21-6-2)23-22-15-17-9-7-16(8-10-17)11-12-18-24(3)13-14-25(18)4/h7-15H,5-6H2,1-4H3,(H2,20,21,23)/b12-11+,22-15+

AuxInfo 1/5/N:14,15,16,17,18,19,1,2,3,4,10,12,5,6,11,7,8,9,13,21,24,20,25,22,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(20,21)(24,25)/F:15,14,16,17,19,18,1,2,3,4,10,12,5,6,11,7,8,9,13,24,21,20,25,22,23/E:(3,4)(7,8)(9,10)(13,14)(24,25)/rA:52nCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s7;s8;s9w10;;;;;;s14;s15;w11;w13s18;s5s9s16;s6d9s17;s13s19;s13s20;s1;s2;s3;s4;s5;s6;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s24;s25;/rC:3.6316,3.5238,0;4.1656,1.873,0;4.588,3.8331,0;5.122,2.1823,0;;-.3065,.9519,0;3.4252,2.5453,0;5.3381,3.164,0;1.3131,.9519,0;2.4738,2.2375,0;7.0031,3.7026,0;2.2646,1.2597,0;8.2784,1.3845,0;9.6483,3.648,0;9.5537,-.9336,0;1.5883,-.8097,0;.4992,2.5426,0;9.4391,2.6701,0;8.8115,-.2635,0;7.7454,3.0324,0;9.2299,1.6922,0;1.0014,0,0;.5007,1.5426,0;8.0692,.4066,0;7.5362,2.0546,0;3.26,3.8583,0;4.0603,1.3842,0;4.6912,4.3224,0;5.4921,1.8462,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1026,2.5726,0;7.1077,4.1915,0;2.6357,.9246,0;9.1594,3.7526,0;10.1373,3.5433,0;9.7529,4.1369,0;9.8888,-.5625,0;9.2187,-1.3048,0;9.9249,-1.2687,0;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;9.928,2.5655,0;8.9502,2.7747,0;8.4764,-.6347,0;9.1465,.1076,0;7.5935,.2527,0;7.0604,1.9007,0;

Duplicates CHEMBL103184_m2_p0_t0;CHEMBL1626853_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103184_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103184_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103184_m2_p0_t0.sdf

Formula	C₁₉H₂₇N₆
MW	339.46
InChIKey	WMXLVRNBFURJNO-YMDPMWDJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.01
logP	3.5058
PSA	58.64
MR	106.697
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	259.50944
PM7_Total_Energy_ev	-3806.61898
PM7_Electronic_Energy_ev	-29253.38085
PM7_Dipole_Debye	20.78647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.126
PM7_LUMO_Energy_ev	-4.197
PM7_COSMO_Area_square_ang	416.53
PM7_COSMO_Volue_cubic_ang	440.04
PM7_Electron_Affinity_ev	4.197
PM7_Ionization_Energy_ev	10.126
PM7_Energy_Gap_ev	5.929
PM7_Global_Hardness_ev	2.9645
PM7_Global_Softness_ev	0.33732501264968795
PM7_Chemical_Potential_ev	-7.1615
PM7_Electronigativity_ev	7.1615
PM7_Back_Donation_Energy_ev	-0.741125
PM7_Electrophilicity_ev	8.650207834373418
OPENEYE_Name	1-[(~{E})-[4-[(~{E})-2-(1,3-dimethylimidazol-1-ium-2-yl)vinyl]phenyl]methyleneamino]-2,3-diethyl-guanidine
SMILES	c1cc(ccc1C=Cc2n(cc[n+]2C)C)C=NNC(=NCC)NCC
Canonical_SMILES	CCN/C(=NCC)/N/N=C/c1ccc(cc1)/C=C/c1n(C)ccn1C
InChI	1/C19H26N6/c1-5-20-19(21-6-2)23-22-15-17-9-7-16(8-10-17)11-12-18-24(3)13-14-25(18)4/h7-15H,5-6H2,1-4H3,(H,20,21)/p+1/fC19H27N6/h20,23H/q+1
InChI_3D	1S/C19H27N6/c1-5-20-19(21-6-2)23-22-15-17-9-7-16(8-10-17)11-12-18-24(3)13-14-25(18)4/h7-15H,5-6H2,1-4H3,(H2,20,21,23)/b12-11+,22-15+
AuxInfo	1/5/N:14,15,16,17,18,19,1,2,3,4,10,12,5,6,11,7,8,9,13,21,24,20,25,22,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(20,21)(24,25)/F:15,14,16,17,19,18,1,2,3,4,10,12,5,6,11,7,8,9,13,24,21,20,25,22,23/E:(3,4)(7,8)(9,10)(13,14)(24,25)/rA:52nCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s7;s8;s9w10;;;;;;s14;s15;w11;w13s18;s5s9s16;s6d9s17;s13s19;s13s20;s1;s2;s3;s4;s5;s6;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s24;s25;/rC:3.6316,3.5238,0;4.1656,1.873,0;4.588,3.8331,0;5.122,2.1823,0;;-.3065,.9519,0;3.4252,2.5453,0;5.3381,3.164,0;1.3131,.9519,0;2.4738,2.2375,0;7.0031,3.7026,0;2.2646,1.2597,0;8.2784,1.3845,0;9.6483,3.648,0;9.5537,-.9336,0;1.5883,-.8097,0;.4992,2.5426,0;9.4391,2.6701,0;8.8115,-.2635,0;7.7454,3.0324,0;9.2299,1.6922,0;1.0014,0,0;.5007,1.5426,0;8.0692,.4066,0;7.5362,2.0546,0;3.26,3.8583,0;4.0603,1.3842,0;4.6912,4.3224,0;5.4921,1.8462,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1026,2.5726,0;7.1077,4.1915,0;2.6357,.9246,0;9.1594,3.7526,0;10.1373,3.5433,0;9.7529,4.1369,0;9.8888,-.5625,0;9.2187,-1.3048,0;9.9249,-1.2687,0;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;9.928,2.5655,0;8.9502,2.7747,0;8.4764,-.6347,0;9.1465,.1076,0;7.5935,.2527,0;7.0604,1.9007,0;
Duplicates	CHEMBL103184_m2_p0_t0;CHEMBL1626853_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103184_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103184_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103184_m2_p0_t0.sdf