CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103146_m2_p7_t0 (3253)

Formula C₁₈H₂₄N₆

MW 324.43

InChIKey CPPHJZDQEWWXQG-UQCXIHDPNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

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 4.14

logP 2.4574

PSA 70.13

MR 107.98

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 429.84042

PM7_Total_Energy_ev -3636.1704

PM7_Electronic_Energy_ev -27286.22521

PM7_Dipole_Debye 0.80977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.3

PM7_LUMO_Energy_ev -6.323

PM7_COSMO_Area_square_ang 380.65

PM7_COSMO_Volue_cubic_ang 406.5

PM7_Electron_Affinity_ev 6.323

PM7_Ionization_Energy_ev 14.3

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -10.3115

PM7_Electronigativity_ev 10.3115

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 13.329200482637583

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

SMILES c1cc(ccc1C=Cc2n(cc[n+]2C)C)C=NNC3=[NH+]CCCN3

Canonical_SMILES Cn1ccn(c1/C=C/c1ccc(cc1)/C=N/NC1=[NH]CCCN1)C

InChI 1/C18H22N6/c1-23-12-13-24(2)17(23)9-8-15-4-6-16(7-5-15)14-21-22-18-19-10-3-11-20-18/h4-9,12-14H,3,10-11H2,1-2H3,(H,19,20)/p+2/fC18H24N6/h19-20,22H/q+2

InChI_3D 1S/C18H24N6/c1-23-12-13-24(2)17(23)9-8-15-4-6-16(7-5-15)14-21-22-18-19-10-3-11-20-18/h4-9,12-14,19-20,22H,3,10-11H2,1-2H3/b9-8+,21-14+

AuxInfo 1/5/N:17,18,14,1,2,3,4,11,13,15,16,5,6,12,7,8,9,10,19,23,20,24,21,22/E:(1,2)(4,5)(6,7)(10,11)(12,13)(19,20)(23,24)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCN+NNN+NNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;s7;s8;s9w11;;s14;s14;;;d10s15;w12;s5s9s17;s6d9s18;s10s16;s10s20;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s23;s24;s19;/rC:3.4741,4.013,0;5.2091,4.008,0;3.4712,3.0078,0;5.2062,3.0028,0;5.7223,8.5463,0;4.7223,8.5479,0;4.343,4.508,0;4.3372,2.4976,0;5.2163,7.0055,0;1.7348,1.0051,0;4.3459,5.508,0;4.3343,1.4976,0;5.2134,6.0055,0;;0,1.0051,0;.8674,-.4976,0;6.9778,7.2807,0;3.4531,7.2954,0;.8674,1.5126,0;3.4668,1.0001,0;6.0277,7.5926,0;4.4059,7.599,0;1.7348,0,0;2.6023,1.5026,0;3.0422,4.2649,0;5.6424,4.2573,0;3.0367,2.7603,0;5.6392,2.7528,0;6.0174,8.95,0;4.4302,8.9537,0;3.9136,5.7592,0;4.7666,1.2463,0;5.6457,5.7542,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;6.8219,6.8057,0;7.1338,7.7558,0;7.4529,7.1247,0;3.3013,7.7719,0;3.6049,6.819,0;2.9767,7.1437,0;2.1675,-.2506,0;2.6037,2.0026,0;.8674,2.0126,0;

Duplicates CHEMBL103146_m2_p7_t0;CHEMBL1626746_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103146_m2_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103146_m2_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103146_m2_p7_t0.sdf

Formula	C₁₈H₂₄N₆
MW	324.43
InChIKey	CPPHJZDQEWWXQG-UQCXIHDPNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
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	4.14
logP	2.4574
PSA	70.13
MR	107.98
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	429.84042
PM7_Total_Energy_ev	-3636.1704
PM7_Electronic_Energy_ev	-27286.22521
PM7_Dipole_Debye	0.80977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.3
PM7_LUMO_Energy_ev	-6.323
PM7_COSMO_Area_square_ang	380.65
PM7_COSMO_Volue_cubic_ang	406.5
PM7_Electron_Affinity_ev	6.323
PM7_Ionization_Energy_ev	14.3
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-10.3115
PM7_Electronigativity_ev	10.3115
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	13.329200482637583
OPENEYE_Name	~{N}-[(~{E})-[4-[(~{E})-2-(1,3-dimethylimidazol-1-ium-2-yl)vinyl]phenyl]methyleneamino]-1,4,5,6-tetrahydropyrimidin-3-ium-2-amine
SMILES	c1cc(ccc1C=Cc2n(cc[n+]2C)C)C=NNC3=[NH+]CCCN3
Canonical_SMILES	Cn1ccn(c1/C=C/c1ccc(cc1)/C=N/NC1=[NH]CCCN1)C
InChI	1/C18H22N6/c1-23-12-13-24(2)17(23)9-8-15-4-6-16(7-5-15)14-21-22-18-19-10-3-11-20-18/h4-9,12-14H,3,10-11H2,1-2H3,(H,19,20)/p+2/fC18H24N6/h19-20,22H/q+2
InChI_3D	1S/C18H24N6/c1-23-12-13-24(2)17(23)9-8-15-4-6-16(7-5-15)14-21-22-18-19-10-3-11-20-18/h4-9,12-14,19-20,22H,3,10-11H2,1-2H3/b9-8+,21-14+
AuxInfo	1/5/N:17,18,14,1,2,3,4,11,13,15,16,5,6,12,7,8,9,10,19,23,20,24,21,22/E:(1,2)(4,5)(6,7)(10,11)(12,13)(19,20)(23,24)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCN+NNN+NNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;s7;s8;s9w11;;s14;s14;;;d10s15;w12;s5s9s17;s6d9s18;s10s16;s10s20;s1;s2;s3;s4;s5;s6;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s23;s24;s19;/rC:3.4741,4.013,0;5.2091,4.008,0;3.4712,3.0078,0;5.2062,3.0028,0;5.7223,8.5463,0;4.7223,8.5479,0;4.343,4.508,0;4.3372,2.4976,0;5.2163,7.0055,0;1.7348,1.0051,0;4.3459,5.508,0;4.3343,1.4976,0;5.2134,6.0055,0;;0,1.0051,0;.8674,-.4976,0;6.9778,7.2807,0;3.4531,7.2954,0;.8674,1.5126,0;3.4668,1.0001,0;6.0277,7.5926,0;4.4059,7.599,0;1.7348,0,0;2.6023,1.5026,0;3.0422,4.2649,0;5.6424,4.2573,0;3.0367,2.7603,0;5.6392,2.7528,0;6.0174,8.95,0;4.4302,8.9537,0;3.9136,5.7592,0;4.7666,1.2463,0;5.6457,5.7542,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;6.8219,6.8057,0;7.1338,7.7558,0;7.4529,7.1247,0;3.3013,7.7719,0;3.6049,6.819,0;2.9767,7.1437,0;2.1675,-.2506,0;2.6037,2.0026,0;.8674,2.0126,0;
Duplicates	CHEMBL103146_m2_p7_t0;CHEMBL1626746_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103146_m2_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103146_m2_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103146_m2_p7_t0.sdf