CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102480_m2_p0_t0 (2624)

Formula C₂₂H₂₅N₆

MW 373.48

InChIKey YJMOIQWLZVUSSB-DXAUXPAJNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

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 5.1

logP 3.4658

PSA 58.12

MR 123.686

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 293.99604

PM7_Total_Energy_ev -4147.74869

PM7_Electronic_Energy_ev -32389.62954

PM7_Dipole_Debye 20.95794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.024

PM7_LUMO_Energy_ev -4.388

PM7_COSMO_Area_square_ang 429

PM7_COSMO_Volue_cubic_ang 460.43

PM7_Electron_Affinity_ev 4.388

PM7_Ionization_Energy_ev 10.024

PM7_Energy_Gap_ev 5.636

PM7_Global_Hardness_ev 2.818

PM7_Global_Softness_ev 0.35486160397445

PM7_Chemical_Potential_ev -7.206

PM7_Electronigativity_ev 7.206

PM7_Back_Donation_Energy_ev -0.7045

PM7_Electrophilicity_ev 9.21334918381831

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

SMILES c1cc(ccc1C=Cc2cn3c([n+]2C)ccc(c3)C)C=NNC4=NCCCN4

Canonical_SMILES Cc1ccc2n(c1)cc(n2C)/C=C/c1ccc(cc1)/C=N/NC1=NCCCN1

InChI 1/C22H25N6/c1-17-4-11-21-27(2)20(16-28(21)15-17)10-9-18-5-7-19(8-6-18)14-25-26-22-23-12-3-13-24-22/h4-11,14-16H,3,12-13H2,1-2H3,(H2,23,24,26)/q+1/f/h23,26H

InChI_3D 1S/C22H25N6/c1-17-4-11-21-27(2)20(16-28(21)15-17)10-9-18-5-7-19(8-6-18)14-25-26-22-23-12-3-13-24-22/h4-11,14-16H,3,12-13H2,1-2H3,(H2,23,24,26)/b10-9+,25-14+

AuxInfo 1/1/N:21,22,18,11,1,2,3,4,15,17,10,19,20,16,12,5,13,6,7,8,9,14,23,27,24,28,26,25/E:(5,6)(7,8)(12,13)(23,24)/F:21,22,18,11,1,2,3,4,15,17,10,20,19,16,12,5,13,6,7,8,9,14,27,23,24,28,26,25/E:(5,6)(7,8)/CRV:27+1/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s9;d10;;s11d12;;s6;s7;s8w15;;s18;s18;s13;;d14s19;w16;s5s9s12;s8d9s22;s14s20;s14s24;s1;s2;s3;s4;s5;s10;s11;s12;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s27;s28;/rC:6.2832,1.2301,0;6.2833,-.5049,0;7.2884,1.2302,0;7.2885,-.5048,0;2.6938,-1.3184,0;5.7857,.3626,0;7.7961,.3627,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;10.796,2.0949,0;4.7857,.3625,0;8.7961,.3627,0;4.2858,-.5035,0;11.7908,3.8357,0;10.7908,3.83,0;12.2959,2.9667,0;-1.5143,-1.8829,0;3.0029,1.262,0;10.2909,2.9639,0;9.2961,1.2288,0;1.736,-1.0071,0;2.6938,.311,0;11.801,2.0921,0;10.2961,1.2289,0;6.0325,1.6627,0;6.0327,-.9376,0;7.5371,1.6639,0;7.5372,-.9386,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.5357,.7955,0;9.0462,-.0703,0;4.5358,-.9365,0;11.7016,4.3277,0;12.2599,4.0085,0;10.3206,4,0;10.8757,4.3227,0;12.6773,3.29,0;12.6811,2.648,0;-1.2637,-2.3156,0;-1.7649,-1.4503,0;-1.947,-2.1335,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;12.0523,1.6598,0;10.5461,.7959,0;

Duplicates CHEMBL102480_m2_p0_t0;CHEMBL1626833_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102480_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102480_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102480_m2_p0_t0.sdf

Formula	C₂₂H₂₅N₆
MW	373.48
InChIKey	YJMOIQWLZVUSSB-DXAUXPAJNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
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	5.1
logP	3.4658
PSA	58.12
MR	123.686
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	293.99604
PM7_Total_Energy_ev	-4147.74869
PM7_Electronic_Energy_ev	-32389.62954
PM7_Dipole_Debye	20.95794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.024
PM7_LUMO_Energy_ev	-4.388
PM7_COSMO_Area_square_ang	429
PM7_COSMO_Volue_cubic_ang	460.43
PM7_Electron_Affinity_ev	4.388
PM7_Ionization_Energy_ev	10.024
PM7_Energy_Gap_ev	5.636
PM7_Global_Hardness_ev	2.818
PM7_Global_Softness_ev	0.35486160397445
PM7_Chemical_Potential_ev	-7.206
PM7_Electronigativity_ev	7.206
PM7_Back_Donation_Energy_ev	-0.7045
PM7_Electrophilicity_ev	9.21334918381831
OPENEYE_Name	~{N}-[(~{E})-[4-[(~{E})-2-(1,6-dimethylimidazo[1,2-a]pyridin-1-ium-2-yl)vinyl]phenyl]methyleneamino]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILES	c1cc(ccc1C=Cc2cn3c([n+]2C)ccc(c3)C)C=NNC4=NCCCN4
Canonical_SMILES	Cc1ccc2n(c1)cc(n2C)/C=C/c1ccc(cc1)/C=N/NC1=NCCCN1
InChI	1/C22H25N6/c1-17-4-11-21-27(2)20(16-28(21)15-17)10-9-18-5-7-19(8-6-18)14-25-26-22-23-12-3-13-24-22/h4-11,14-16H,3,12-13H2,1-2H3,(H2,23,24,26)/q+1/f/h23,26H
InChI_3D	1S/C22H25N6/c1-17-4-11-21-27(2)20(16-28(21)15-17)10-9-18-5-7-19(8-6-18)14-25-26-22-23-12-3-13-24-22/h4-11,14-16H,3,12-13H2,1-2H3,(H2,23,24,26)/b10-9+,25-14+
AuxInfo	1/1/N:21,22,18,11,1,2,3,4,15,17,10,19,20,16,12,5,13,6,7,8,9,14,23,27,24,28,26,25/E:(5,6)(7,8)(12,13)(23,24)/F:21,22,18,11,1,2,3,4,15,17,10,20,19,16,12,5,13,6,7,8,9,14,27,23,24,28,26,25/E:(5,6)(7,8)/CRV:27+1/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s9;d10;;s11d12;;s6;s7;s8w15;;s18;s18;s13;;d14s19;w16;s5s9s12;s8d9s22;s14s20;s14s24;s1;s2;s3;s4;s5;s10;s11;s12;s15;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s27;s28;/rC:6.2832,1.2301,0;6.2833,-.5049,0;7.2884,1.2302,0;7.2885,-.5048,0;2.6938,-1.3184,0;5.7857,.3626,0;7.7961,.3627,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;10.796,2.0949,0;4.7857,.3625,0;8.7961,.3627,0;4.2858,-.5035,0;11.7908,3.8357,0;10.7908,3.83,0;12.2959,2.9667,0;-1.5143,-1.8829,0;3.0029,1.262,0;10.2909,2.9639,0;9.2961,1.2288,0;1.736,-1.0071,0;2.6938,.311,0;11.801,2.0921,0;10.2961,1.2289,0;6.0325,1.6627,0;6.0327,-.9376,0;7.5371,1.6639,0;7.5372,-.9386,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;4.5357,.7955,0;9.0462,-.0703,0;4.5358,-.9365,0;11.7016,4.3277,0;12.2599,4.0085,0;10.3206,4,0;10.8757,4.3227,0;12.6773,3.29,0;12.6811,2.648,0;-1.2637,-2.3156,0;-1.7649,-1.4503,0;-1.947,-2.1335,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;12.0523,1.6598,0;10.5461,.7959,0;
Duplicates	CHEMBL102480_m2_p0_t0;CHEMBL1626833_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102480_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102480_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102480_m2_p0_t0.sdf