CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102886_m2_p0_t0 (2996)

Formula C₂₂H₂₅N₆

MW 373.48

InChIKey IUDYTYIPRIGXDY-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 5.04

logP 3.4658

PSA 58.12

MR 123.686

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 293.46497

PM7_Total_Energy_ev -4147.76111

PM7_Electronic_Energy_ev -32616.52107

PM7_Dipole_Debye 20.19834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.034

PM7_LUMO_Energy_ev -4.35

PM7_COSMO_Area_square_ang 427.85

PM7_COSMO_Volue_cubic_ang 462.37

PM7_Electron_Affinity_ev 4.35

PM7_Ionization_Energy_ev 10.034

PM7_Energy_Gap_ev 5.684

PM7_Global_Hardness_ev 2.842

PM7_Global_Softness_ev 0.3518648838845883

PM7_Chemical_Potential_ev -7.192

PM7_Electronigativity_ev 7.192

PM7_Back_Donation_Energy_ev -0.7105

PM7_Electrophilicity_ev 9.100081632653062

OPENEYE_Name ~{N}-[(~{E})-[4-[(~{E})-2-(1,5-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)cccc3C)C=NNC4=NCCCN4

Canonical_SMILES Cn1c(/C=C/c2ccc(cc2)/C=N/NC2=NCCCN2)cn2c1cccc2C

InChI 1/C22H25N6/c1-17-5-3-6-21-27(2)20(16-28(17)21)12-11-18-7-9-19(10-8-18)15-25-26-22-23-13-4-14-24-22/h3,5-12,15-16H,4,13-14H2,1-2H3,(H2,23,24,26)/q+1/f/h23,26H

InChI_3D 1S/C22H25N6/c1-17-5-3-6-21-27(2)20(16-28(17)21)12-11-18-7-9-19(10-8-18)15-25-26-22-23-13-4-14-24-22/h3,5-12,15-16H,4,13-14H2,1-2H3,(H2,23,24,26)/b12-11+,25-15+

AuxInfo 1/1/N:21,22,11,18,12,10,1,2,3,4,15,17,19,20,16,5,13,6,7,8,9,14,23,27,24,28,26,25/E:(7,8)(9,10)(13,14)(23,24)/F:21,22,11,18,12,10,1,2,3,4,15,17,20,19,16,5,13,6,7,8,9,14,27,23,24,28,26,25/E:(7,8)(9,10)/CRV:27+1/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s9;d10;s11;d12;;s6;s7;s8w15;;s18;s18;s13;;d14s19;w16;s5s9s13;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;;0,-1.0058,0;.868,-1.5037,0;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;.867,-3.2537,0;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;-.4327,-1.2564,0;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;1.367,-3.254,0;.367,-3.2534,0;.8667,-3.7537,0;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 CHEMBL102886_m2_p0_t0;CHEMBL1626748_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102886_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102886_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102886_m2_p0_t0.sdf

Formula	C₂₂H₂₅N₆
MW	373.48
InChIKey	IUDYTYIPRIGXDY-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	5.04
logP	3.4658
PSA	58.12
MR	123.686
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	293.46497
PM7_Total_Energy_ev	-4147.76111
PM7_Electronic_Energy_ev	-32616.52107
PM7_Dipole_Debye	20.19834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.034
PM7_LUMO_Energy_ev	-4.35
PM7_COSMO_Area_square_ang	427.85
PM7_COSMO_Volue_cubic_ang	462.37
PM7_Electron_Affinity_ev	4.35
PM7_Ionization_Energy_ev	10.034
PM7_Energy_Gap_ev	5.684
PM7_Global_Hardness_ev	2.842
PM7_Global_Softness_ev	0.3518648838845883
PM7_Chemical_Potential_ev	-7.192
PM7_Electronigativity_ev	7.192
PM7_Back_Donation_Energy_ev	-0.7105
PM7_Electrophilicity_ev	9.100081632653062
OPENEYE_Name	~{N}-[(~{E})-[4-[(~{E})-2-(1,5-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)cccc3C)C=NNC4=NCCCN4
Canonical_SMILES	Cn1c(/C=C/c2ccc(cc2)/C=N/NC2=NCCCN2)cn2c1cccc2C
InChI	1/C22H25N6/c1-17-5-3-6-21-27(2)20(16-28(17)21)12-11-18-7-9-19(10-8-18)15-25-26-22-23-13-4-14-24-22/h3,5-12,15-16H,4,13-14H2,1-2H3,(H2,23,24,26)/q+1/f/h23,26H
InChI_3D	1S/C22H25N6/c1-17-5-3-6-21-27(2)20(16-28(17)21)12-11-18-7-9-19(10-8-18)15-25-26-22-23-13-4-14-24-22/h3,5-12,15-16H,4,13-14H2,1-2H3,(H2,23,24,26)/b12-11+,25-15+
AuxInfo	1/1/N:21,22,11,18,12,10,1,2,3,4,15,17,19,20,16,5,13,6,7,8,9,14,23,27,24,28,26,25/E:(7,8)(9,10)(13,14)(23,24)/F:21,22,11,18,12,10,1,2,3,4,15,17,20,19,16,5,13,6,7,8,9,14,27,23,24,28,26,25/E:(7,8)(9,10)/CRV:27+1/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s9;d10;s11;d12;;s6;s7;s8w15;;s18;s18;s13;;d14s19;w16;s5s9s13;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;;0,-1.0058,0;.868,-1.5037,0;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;.867,-3.2537,0;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;-.4327,-1.2564,0;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;1.367,-3.254,0;.367,-3.2534,0;.8667,-3.7537,0;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	CHEMBL102886_m2_p0_t0;CHEMBL1626748_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102886_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102886_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102886_m2_p0_t0.sdf