CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105577_m2_p7_t0 (5777)

Formula C₂₀H₂₄N₆

MW 348.45

InChIKey LGOLAWOQQXFVSH-UKLUUVSUNA-O

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.47

logP 2.9515

PSA 70.13

MR 114.603

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 439.25544

PM7_Total_Energy_ev -3881.87724

PM7_Electronic_Energy_ev -31102.43702

PM7_Dipole_Debye 6.00554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.536

PM7_LUMO_Energy_ev -6.224

PM7_COSMO_Area_square_ang 388.81

PM7_COSMO_Volue_cubic_ang 430.46

PM7_Electron_Affinity_ev 6.224

PM7_Ionization_Energy_ev 14.536

PM7_Energy_Gap_ev 8.312

PM7_Global_Hardness_ev 4.156

PM7_Global_Softness_ev 0.24061597690086622

PM7_Chemical_Potential_ev -10.38

PM7_Electronigativity_ev 10.38

PM7_Back_Donation_Energy_ev -1.039

PM7_Electrophilicity_ev 12.962512030798845

OPENEYE_Name ~{N}-[(~{E})-[4-[(3-methylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyleneamino]-1,4,5,6-tetrahydropyrimidin-3-ium-2-amine

SMILES c1ccc2c(c1)n(c[n+]2Cc3ccc(cc3)C=NNC4=[NH+]CCCN4)C

Canonical_SMILES Cn1cn(c2c1cccc2)Cc1ccc(cc1)/C=N/NC1=[NH]CCCN1

InChI 1/C20H23N6/c1-25-15-26(19-6-3-2-5-18(19)25)14-17-9-7-16(8-10-17)13-23-24-20-21-11-4-12-22-20/h2-3,5-10,13,15H,4,11-12,14H2,1H3,(H2,21,22,24)/q+1/p+1/fC20H24N6/h21-22,24H/q+2

InChI_3D 1S/C20H24N6/c1-25-15-26(19-6-3-2-5-18(19)25)14-17-9-7-16(8-10-17)13-23-24-20-21-11-4-12-22-20/h2-3,5-10,13,15,21-22,24H,4,11-12,14H2,1H3/b23-13+

AuxInfo 1/1/N:19,1,2,16,7,8,3,4,5,6,17,18,15,20,9,10,11,12,13,14,21,25,22,26,23,24/E:(7,8)(9,10)(11,12)(21,22)/F:m/E:m/CRV:26+1/rA:50nCCCCCCCCCCCCCCCCCCCCN+NNN+NNHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d7;d8s12;;s10;;s16;s16;;s11;d14s17;w15;s9s12s19;d9s13s20;s14s18;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s25;s26;s21;/rC:;0,-1.0058,0;2.9541,-4.9275,0;4.6042,-4.3914,0;2.6436,-3.9714,0;4.2937,-3.4354,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;3.9329,-5.1326,0;3.3117,-3.2205,0;1.736,0,0;1.736,-1.0071,0;6.5071,-7.4506,0;4.2419,-6.0836,0;8.47,-7.8589,0;7.7996,-8.6078,0;8.1557,-6.9096,0;3.0029,1.262,0;3.0028,-2.2695,0;6.8149,-8.4073,0;5.22,-6.2916,0;2.6938,.311,0;2.6938,-1.3184,0;7.1775,-6.7018,0;5.529,-7.2427,0;-.4337,.2487,0;-.4327,-1.2564,0;2.6201,-5.2995,0;5.0932,-4.4961,0;2.1542,-3.8689,0;4.6293,-3.0648,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;3.9073,-6.4552,0;8.9104,-7.6221,0;8.7793,-8.2518,0;8.2249,-8.8707,0;7.6154,-9.0726,0;8.1722,-6.4099,0;8.6506,-6.8382,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;2.5272,-2.424,0;3.4783,-2.115,0;7.0223,-6.2265,0;5.1944,-7.6142,0;6.4813,-8.7798,0;

Duplicates CHEMBL105577_m2_p7_t0;CHEMBL1626678_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105577_m2_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105577_m2_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105577_m2_p7_t0.sdf

Formula	C₂₀H₂₄N₆
MW	348.45
InChIKey	LGOLAWOQQXFVSH-UKLUUVSUNA-O
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.47
logP	2.9515
PSA	70.13
MR	114.603
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	439.25544
PM7_Total_Energy_ev	-3881.87724
PM7_Electronic_Energy_ev	-31102.43702
PM7_Dipole_Debye	6.00554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.536
PM7_LUMO_Energy_ev	-6.224
PM7_COSMO_Area_square_ang	388.81
PM7_COSMO_Volue_cubic_ang	430.46
PM7_Electron_Affinity_ev	6.224
PM7_Ionization_Energy_ev	14.536
PM7_Energy_Gap_ev	8.312
PM7_Global_Hardness_ev	4.156
PM7_Global_Softness_ev	0.24061597690086622
PM7_Chemical_Potential_ev	-10.38
PM7_Electronigativity_ev	10.38
PM7_Back_Donation_Energy_ev	-1.039
PM7_Electrophilicity_ev	12.962512030798845
OPENEYE_Name	~{N}-[(~{E})-[4-[(3-methylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyleneamino]-1,4,5,6-tetrahydropyrimidin-3-ium-2-amine
SMILES	c1ccc2c(c1)n(c[n+]2Cc3ccc(cc3)C=NNC4=[NH+]CCCN4)C
Canonical_SMILES	Cn1cn(c2c1cccc2)Cc1ccc(cc1)/C=N/NC1=[NH]CCCN1
InChI	1/C20H23N6/c1-25-15-26(19-6-3-2-5-18(19)25)14-17-9-7-16(8-10-17)13-23-24-20-21-11-4-12-22-20/h2-3,5-10,13,15H,4,11-12,14H2,1H3,(H2,21,22,24)/q+1/p+1/fC20H24N6/h21-22,24H/q+2
InChI_3D	1S/C20H24N6/c1-25-15-26(19-6-3-2-5-18(19)25)14-17-9-7-16(8-10-17)13-23-24-20-21-11-4-12-22-20/h2-3,5-10,13,15,21-22,24H,4,11-12,14H2,1H3/b23-13+
AuxInfo	1/1/N:19,1,2,16,7,8,3,4,5,6,17,18,15,20,9,10,11,12,13,14,21,25,22,26,23,24/E:(7,8)(9,10)(11,12)(21,22)/F:m/E:m/CRV:26+1/rA:50nCCCCCCCCCCCCCCCCCCCCN+NNN+NNHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;;s3d4;s5d6;d7;d8s12;;s10;;s16;s16;;s11;d14s17;w15;s9s12s19;d9s13s20;s14s18;s14s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s25;s26;s21;/rC:;0,-1.0058,0;2.9541,-4.9275,0;4.6042,-4.3914,0;2.6436,-3.9714,0;4.2937,-3.4354,0;.868,.5079,0;.868,-1.5037,0;3.2858,-.5036,0;3.9329,-5.1326,0;3.3117,-3.2205,0;1.736,0,0;1.736,-1.0071,0;6.5071,-7.4506,0;4.2419,-6.0836,0;8.47,-7.8589,0;7.7996,-8.6078,0;8.1557,-6.9096,0;3.0029,1.262,0;3.0028,-2.2695,0;6.8149,-8.4073,0;5.22,-6.2916,0;2.6938,.311,0;2.6938,-1.3184,0;7.1775,-6.7018,0;5.529,-7.2427,0;-.4337,.2487,0;-.4327,-1.2564,0;2.6201,-5.2995,0;5.0932,-4.4961,0;2.1542,-3.8689,0;4.6293,-3.0648,0;.868,1.0079,0;.8677,-2.0037,0;3.7858,-.5036,0;3.9073,-6.4552,0;8.9104,-7.6221,0;8.7793,-8.2518,0;8.2249,-8.8707,0;7.6154,-9.0726,0;8.1722,-6.4099,0;8.6506,-6.8382,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;2.5272,-2.424,0;3.4783,-2.115,0;7.0223,-6.2265,0;5.1944,-7.6142,0;6.4813,-8.7798,0;
Duplicates	CHEMBL105577_m2_p7_t0;CHEMBL1626678_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105577_m2_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105577_m2_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105577_m2_p7_t0.sdf