CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103146_m2_p0_t1 (3252)

Formula C₁₈H₂₄N₆

MW 324.43

InChIKey PKHMPZTVDLARLP-IKAKULTLNA-O

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 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 2.82

logP 3.0952

PSA 70.46

MR 106.349

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 451.59567

PM7_Total_Energy_ev -3635.23646

PM7_Electronic_Energy_ev -27437.01066

PM7_Dipole_Debye 3.70405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.496

PM7_LUMO_Energy_ev -7.191

PM7_COSMO_Area_square_ang 381.61

PM7_COSMO_Volue_cubic_ang 406.2

PM7_Electron_Affinity_ev 7.191

PM7_Ionization_Energy_ev 14.496

PM7_Energy_Gap_ev 7.305

PM7_Global_Hardness_ev 3.6525

PM7_Global_Softness_ev 0.2737850787132101

PM7_Chemical_Potential_ev -10.8435

PM7_Electronigativity_ev 10.8435

PM7_Back_Donation_Energy_ev -0.913125

PM7_Electrophilicity_ev 16.096029055441477

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

SMILES c1cc(ccc1C=Cc2n(cc[n+]2C)C)CN=NC3=[NH+]CCCN3

Canonical_SMILES Cn1ccn(c1/C=C/c1ccc(cc1)C/N=N/C1=[NH]CCCN1)C

InChI 1/C18H23N6/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/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,19,20)/q+1/p+1/fC18H24N6/h19-20H/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/h4-9,12-13,19-20H,3,10-11,14H2,1-2H3/b9-8+,22-21+

AuxInfo 1/1/N:16,17,13,1,2,3,4,11,12,14,15,5,6,18,7,8,9,10,23,24,20,19,21,22/E:(1,2)(4,5)(6,7)(10,11)(12,13)(19,20)(23,24)/F:m/E:m/CRV:24+1/rA:48nCCCCCCCCCCCCCCCCCCNNNN+NN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;s7;s9w11;;s13;s13;;;s8;s10;s18w19;s5s9s16;s6d9s17;s10s14;d10s15;s1;s2;s3;s4;s5;s6;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s23;s24;/rC:6.0841,3.4977,0;5.2209,5.0028,0;5.2121,2.9976,0;4.3489,4.5027,0;9.7719,6.1926,0;10.2683,5.3245,0;6.084,4.4977,0;4.3401,3.4976,0;8.6836,4.9902,0;1.7348,1.0051,0;6.9515,4.9952,0;7.8161,4.4927,0;;0,1.0051,0;.8674,-.4976,0;8.0508,6.6571,0;9.8083,3.6018,0;3.4726,3.0001,0;2.6023,1.5026,0;2.6052,2.5026,0;8.7921,5.986,0;9.6004,4.5799,0;.8674,1.5126,0;1.7348,0,0;6.5167,3.2471,0;5.2231,5.5028,0;5.2121,2.4976,0;3.9174,4.7552,0;9.9766,6.6488,0;10.7655,5.2716,0;6.953,5.4952,0;7.8146,3.9927,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;7.7152,6.2864,0;8.3863,7.0278,0;7.6801,6.9927,0;9.3192,3.4978,0;10.2973,3.7057,0;9.9122,3.1127,0;3.7214,2.5664,0;3.2239,3.4338,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates CHEMBL103146_m2_p0_t1;CHEMBL103146_m2_p7_t1;CHEMBL1626746_p0_t1;CHEMBL1626746_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103146_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103146_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103146_m2_p0_t1.sdf

Formula	C₁₈H₂₄N₆
MW	324.43
InChIKey	PKHMPZTVDLARLP-IKAKULTLNA-O
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	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	2.82
logP	3.0952
PSA	70.46
MR	106.349
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	451.59567
PM7_Total_Energy_ev	-3635.23646
PM7_Electronic_Energy_ev	-27437.01066
PM7_Dipole_Debye	3.70405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.496
PM7_LUMO_Energy_ev	-7.191
PM7_COSMO_Area_square_ang	381.61
PM7_COSMO_Volue_cubic_ang	406.2
PM7_Electron_Affinity_ev	7.191
PM7_Ionization_Energy_ev	14.496
PM7_Energy_Gap_ev	7.305
PM7_Global_Hardness_ev	3.6525
PM7_Global_Softness_ev	0.2737850787132101
PM7_Chemical_Potential_ev	-10.8435
PM7_Electronigativity_ev	10.8435
PM7_Back_Donation_Energy_ev	-0.913125
PM7_Electrophilicity_ev	16.096029055441477
OPENEYE_Name	(~{E})-[4-[(~{E})-2-(1,3-dimethylimidazol-1-ium-2-yl)vinyl]phenyl]methyl-(1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)diazene
SMILES	c1cc(ccc1C=Cc2n(cc[n+]2C)C)CN=NC3=[NH+]CCCN3
Canonical_SMILES	Cn1ccn(c1/C=C/c1ccc(cc1)C/N=N/C1=[NH]CCCN1)C
InChI	1/C18H23N6/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/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,19,20)/q+1/p+1/fC18H24N6/h19-20H/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/h4-9,12-13,19-20H,3,10-11,14H2,1-2H3/b9-8+,22-21+
AuxInfo	1/1/N:16,17,13,1,2,3,4,11,12,14,15,5,6,18,7,8,9,10,23,24,20,19,21,22/E:(1,2)(4,5)(6,7)(10,11)(12,13)(19,20)(23,24)/F:m/E:m/CRV:24+1/rA:48nCCCCCCCCCCCCCCCCCCNNNN+NN+HHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;s7;s9w11;;s13;s13;;;s8;s10;s18w19;s5s9s16;s6d9s17;s10s14;d10s15;s1;s2;s3;s4;s5;s6;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s23;s24;/rC:6.0841,3.4977,0;5.2209,5.0028,0;5.2121,2.9976,0;4.3489,4.5027,0;9.7719,6.1926,0;10.2683,5.3245,0;6.084,4.4977,0;4.3401,3.4976,0;8.6836,4.9902,0;1.7348,1.0051,0;6.9515,4.9952,0;7.8161,4.4927,0;;0,1.0051,0;.8674,-.4976,0;8.0508,6.6571,0;9.8083,3.6018,0;3.4726,3.0001,0;2.6023,1.5026,0;2.6052,2.5026,0;8.7921,5.986,0;9.6004,4.5799,0;.8674,1.5126,0;1.7348,0,0;6.5167,3.2471,0;5.2231,5.5028,0;5.2121,2.4976,0;3.9174,4.7552,0;9.9766,6.6488,0;10.7655,5.2716,0;6.953,5.4952,0;7.8146,3.9927,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9173,0;-.1728,1.4743,0;1.1884,-.8809,0;.5464,-.8809,0;7.7152,6.2864,0;8.3863,7.0278,0;7.6801,6.9927,0;9.3192,3.4978,0;10.2973,3.7057,0;9.9122,3.1127,0;3.7214,2.5664,0;3.2239,3.4338,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	CHEMBL103146_m2_p0_t1;CHEMBL103146_m2_p7_t1;CHEMBL1626746_p0_t1;CHEMBL1626746_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103146_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103146_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103146_m2_p0_t1.sdf