CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103184_m2_p0_t1 (3290)

Formula C₁₉H₂₈N₆

MW 340.47

InChIKey XFCAGXBXWDANRA-PFWZAHDHNA-O

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.3578

PSA 70.46

MR 106.029

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 433.38034

PM7_Total_Energy_ev -3812.38816

PM7_Electronic_Energy_ev -29855.94598

PM7_Dipole_Debye 3.5862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.496

PM7_LUMO_Energy_ev -7.11

PM7_COSMO_Area_square_ang 419.62

PM7_COSMO_Volue_cubic_ang 444.73

PM7_Electron_Affinity_ev 7.11

PM7_Ionization_Energy_ev 14.496

PM7_Energy_Gap_ev 7.386

PM7_Global_Hardness_ev 3.693

PM7_Global_Softness_ev 0.27078256160303277

PM7_Chemical_Potential_ev -10.803

PM7_Electronigativity_ev 10.803

PM7_Back_Donation_Energy_ev -0.92325

PM7_Electrophilicity_ev 15.800813566206337

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

SMILES c1cc(ccc1C=Cc2n(cc[n+]2C)C)CN=NC(=[NH+]CC)NCC

Canonical_SMILES CCN/C(=[NH]/CC)/N=N/Cc1ccc(cc1)/C=C/c1n(C)ccn1C

InChI 1/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/h7-14H,5-6,15H2,1-4H3,(H,20,21)/q+1/p+1/fC19H28N6/h20-21H/q+2

InChI_3D 1S/C19H28N6/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/h7-14,20-21H,5-6,15H2,1-4H3/b12-11+,20-19-,23-22+

AuxInfo 1/1/N:13,14,15,16,18,19,1,2,3,4,10,11,5,6,17,7,8,9,12,24,25,21,20,22,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(20,21)(24,25)/F:m/E:m/CRV:25+1/rA:53nCCCCCCCCCCCCCCCCCCCNNNN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s7;s9w10;;;;;;s8;s13;s14;s12;s17w20;s5s9s15;s6d9s16;s12s18;w12s19;s1;s2;s3;s4;s5;s6;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;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;2.2646,1.2597,0;8.4017,5.0651,0;7.1264,7.3832,0;8.7255,2.4393,0;1.5883,-.8097,0;.4992,2.5426,0;6.2895,3.4717,0;7.8686,6.7131,0;8.9347,3.4171,0;7.4502,4.7574,0;7.241,3.7795,0;1.0014,0,0;.5007,1.5426,0;8.6109,6.043,0;9.1439,4.395,0;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;2.6357,.9246,0;7.4614,7.7544,0;6.7913,7.0121,0;6.7552,7.7183,0;8.2366,2.5439,0;9.2144,2.3347,0;8.6209,1.9503,0;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;6.4434,2.996,0;6.1357,3.9475,0;7.5336,6.342,0;8.2037,7.0842,0;9.4237,3.3125,0;8.4458,3.5217,0;9.0866,6.1969,0;9.6197,4.5489,0;

Duplicates CHEMBL103184_m2_p0_t1;CHEMBL103184_m2_p7_t1;CHEMBL1626853_p0_t1;CHEMBL1626853_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103184_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103184_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103184_m2_p0_t1.sdf

Formula	C₁₉H₂₈N₆
MW	340.47
InChIKey	XFCAGXBXWDANRA-PFWZAHDHNA-O
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.3578
PSA	70.46
MR	106.029
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	433.38034
PM7_Total_Energy_ev	-3812.38816
PM7_Electronic_Energy_ev	-29855.94598
PM7_Dipole_Debye	3.5862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.496
PM7_LUMO_Energy_ev	-7.11
PM7_COSMO_Area_square_ang	419.62
PM7_COSMO_Volue_cubic_ang	444.73
PM7_Electron_Affinity_ev	7.11
PM7_Ionization_Energy_ev	14.496
PM7_Energy_Gap_ev	7.386
PM7_Global_Hardness_ev	3.693
PM7_Global_Softness_ev	0.27078256160303277
PM7_Chemical_Potential_ev	-10.803
PM7_Electronigativity_ev	10.803
PM7_Back_Donation_Energy_ev	-0.92325
PM7_Electrophilicity_ev	15.800813566206337
OPENEYE_Name	(~{Z})-[[(~{E})-[4-[(~{E})-2-(1,3-dimethylimidazol-1-ium-2-yl)vinyl]phenyl]methylazo]-(ethylamino)methylene]-ethyl-ammonium
SMILES	c1cc(ccc1C=Cc2n(cc[n+]2C)C)CN=NC(=[NH+]CC)NCC
Canonical_SMILES	CCN/C(=[NH]/CC)/N=N/Cc1ccc(cc1)/C=C/c1n(C)ccn1C
InChI	1/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/h7-14H,5-6,15H2,1-4H3,(H,20,21)/q+1/p+1/fC19H28N6/h20-21H/q+2
InChI_3D	1S/C19H28N6/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/h7-14,20-21H,5-6,15H2,1-4H3/b12-11+,20-19-,23-22+
AuxInfo	1/1/N:13,14,15,16,18,19,1,2,3,4,10,11,5,6,17,7,8,9,12,24,25,21,20,22,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(20,21)(24,25)/F:m/E:m/CRV:25+1/rA:53nCCCCCCCCCCCCCCCCCCCNNNN+NN+HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;s7;s9w10;;;;;;s8;s13;s14;s12;s17w20;s5s9s15;s6d9s16;s12s18;w12s19;s1;s2;s3;s4;s5;s6;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;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;2.2646,1.2597,0;8.4017,5.0651,0;7.1264,7.3832,0;8.7255,2.4393,0;1.5883,-.8097,0;.4992,2.5426,0;6.2895,3.4717,0;7.8686,6.7131,0;8.9347,3.4171,0;7.4502,4.7574,0;7.241,3.7795,0;1.0014,0,0;.5007,1.5426,0;8.6109,6.043,0;9.1439,4.395,0;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;2.6357,.9246,0;7.4614,7.7544,0;6.7913,7.0121,0;6.7552,7.7183,0;8.2366,2.5439,0;9.2144,2.3347,0;8.6209,1.9503,0;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;6.4434,2.996,0;6.1357,3.9475,0;7.5336,6.342,0;8.2037,7.0842,0;9.4237,3.3125,0;8.4458,3.5217,0;9.0866,6.1969,0;9.6197,4.5489,0;
Duplicates	CHEMBL103184_m2_p0_t1;CHEMBL103184_m2_p7_t1;CHEMBL1626853_p0_t1;CHEMBL1626853_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103184_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103184_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103184_m2_p0_t1.sdf