CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103374_m2_p0_t0 (3480)

Formula C₂₂H₂₇N₆

MW 375.5

InChIKey PEXXPRPYYDKZDH-DXAUXPAJNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

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 5.68

logP 4.42

PSA 58.12

MR 118.4

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 292.31627

PM7_Total_Energy_ev -4174.45671

PM7_Electronic_Energy_ev -32947.96678

PM7_Dipole_Debye 22.52397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.952

PM7_LUMO_Energy_ev -4.522

PM7_COSMO_Area_square_ang 449.85

PM7_COSMO_Volue_cubic_ang 476.83

PM7_Electron_Affinity_ev 4.522

PM7_Ionization_Energy_ev 9.952

PM7_Energy_Gap_ev 5.43

PM7_Global_Hardness_ev 2.715

PM7_Global_Softness_ev 0.3683241252302026

PM7_Chemical_Potential_ev -7.237

PM7_Electronigativity_ev 7.237

PM7_Back_Donation_Energy_ev -0.67875

PM7_Electrophilicity_ev 9.645334990791897

OPENEYE_Name 1,2-diethyl-3-[(~{E})-[4-[(~{E})-2-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)vinyl]phenyl]methyleneamino]guanidine

SMILES c1cc(ccc1C=Cc2cn3c([n+]2C)cccc3)C=NNC(=NCC)NCC

Canonical_SMILES CCN/C(=NCC)/N/N=C/c1ccc(cc1)/C=C/c1cn2c(n1C)cccc2

InChI 1/C22H27N6/c1-4-23-22(24-5-2)26-25-16-19-11-9-18(10-12-19)13-14-20-17-28-15-7-6-8-21(28)27(20)3/h6-17H,4-5H2,1-3H3,(H2,23,24,26)/q+1/f/h23,26H

InChI_3D 1S/C22H27N6/c1-4-23-22(24-5-2)26-25-16-19-11-9-18(10-12-19)13-14-20-17-28-15-7-6-8-21(28)27(20)3/h6-17H,4-5H2,1-3H3,(H2,23,24,26)/b14-13+,25-16+

AuxInfo 1/1/N:18,19,20,21,22,11,12,10,1,2,3,4,14,16,13,15,5,6,7,8,9,17,24,27,23,28,26,25/E:(1,2)(4,5)(9,10)(11,12)(23,24)/F:19,18,20,22,21,11,12,10,1,2,3,4,14,16,13,15,5,6,7,8,9,17,27,24,23,28,26,25/E:(9,10)(11,12)/CRV:27+1/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s9;d10;s11;d12;s6;s7;s8w14;;;;;s18;s19;w15;w17s21;s5s9s13;s8d9s20;s17s22;s17s23;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s27;s28;/rC:6.2833,-.5049,0;6.2832,1.2301,0;7.2885,-.5048,0;7.2884,1.2302,0;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;4.7857,.3625,0;8.7961,.3627,0;4.2858,-.5035,0;10.7962,-1.3692,0;8.2963,-2.2354,0;12.7964,-3.1011,0;3.0029,1.262,0;9.2963,-2.2353,0;12.2963,-2.2351,0;9.2962,-.5033,0;10.2963,-2.2352,0;1.736,-1.0071,0;2.6938,.311,0;11.7962,-1.3691,0;10.2962,-.5032,0;6.0327,-.9376,0;6.0325,1.6627,0;7.5372,-.9386,0;7.5371,1.6639,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;4.5357,.7955,0;9.0461,.7958,0;4.5358,-.9365,0;8.2963,-1.7354,0;8.2963,-2.7354,0;7.7963,-2.2354,0;12.3634,-3.3511,0;13.2293,-2.8511,0;13.0464,-3.5341,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;9.2963,-2.7353,0;9.2963,-1.7353,0;12.7293,-1.9851,0;11.8633,-2.4852,0;12.0462,-.9361,0;10.5462,-.0702,0;

Duplicates CHEMBL103374_m2_p0_t0;CHEMBL1626801_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103374_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103374_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103374_m2_p0_t0.sdf

Formula	C₂₂H₂₇N₆
MW	375.5
InChIKey	PEXXPRPYYDKZDH-DXAUXPAJNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
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	5.68
logP	4.42
PSA	58.12
MR	118.4
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	292.31627
PM7_Total_Energy_ev	-4174.45671
PM7_Electronic_Energy_ev	-32947.96678
PM7_Dipole_Debye	22.52397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.952
PM7_LUMO_Energy_ev	-4.522
PM7_COSMO_Area_square_ang	449.85
PM7_COSMO_Volue_cubic_ang	476.83
PM7_Electron_Affinity_ev	4.522
PM7_Ionization_Energy_ev	9.952
PM7_Energy_Gap_ev	5.43
PM7_Global_Hardness_ev	2.715
PM7_Global_Softness_ev	0.3683241252302026
PM7_Chemical_Potential_ev	-7.237
PM7_Electronigativity_ev	7.237
PM7_Back_Donation_Energy_ev	-0.67875
PM7_Electrophilicity_ev	9.645334990791897
OPENEYE_Name	1,2-diethyl-3-[(~{E})-[4-[(~{E})-2-(1-methylimidazo[1,2-a]pyridin-1-ium-2-yl)vinyl]phenyl]methyleneamino]guanidine
SMILES	c1cc(ccc1C=Cc2cn3c([n+]2C)cccc3)C=NNC(=NCC)NCC
Canonical_SMILES	CCN/C(=NCC)/N/N=C/c1ccc(cc1)/C=C/c1cn2c(n1C)cccc2
InChI	1/C22H27N6/c1-4-23-22(24-5-2)26-25-16-19-11-9-18(10-12-19)13-14-20-17-28-15-7-6-8-21(28)27(20)3/h6-17H,4-5H2,1-3H3,(H2,23,24,26)/q+1/f/h23,26H
InChI_3D	1S/C22H27N6/c1-4-23-22(24-5-2)26-25-16-19-11-9-18(10-12-19)13-14-20-17-28-15-7-6-8-21(28)27(20)3/h6-17H,4-5H2,1-3H3,(H2,23,24,26)/b14-13+,25-16+
AuxInfo	1/1/N:18,19,20,21,22,11,12,10,1,2,3,4,14,16,13,15,5,6,7,8,9,17,24,27,23,28,26,25/E:(1,2)(4,5)(9,10)(11,12)(23,24)/F:19,18,20,22,21,11,12,10,1,2,3,4,14,16,13,15,5,6,7,8,9,17,27,24,23,28,26,25/E:(9,10)(11,12)/CRV:27+1/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;s9;d10;s11;d12;s6;s7;s8w14;;;;;s18;s19;w15;w17s21;s5s9s13;s8d9s20;s17s22;s17s23;s1;s2;s3;s4;s5;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s27;s28;/rC:6.2833,-.5049,0;6.2832,1.2301,0;7.2885,-.5048,0;7.2884,1.2302,0;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;4.7857,.3625,0;8.7961,.3627,0;4.2858,-.5035,0;10.7962,-1.3692,0;8.2963,-2.2354,0;12.7964,-3.1011,0;3.0029,1.262,0;9.2963,-2.2353,0;12.2963,-2.2351,0;9.2962,-.5033,0;10.2963,-2.2352,0;1.736,-1.0071,0;2.6938,.311,0;11.7962,-1.3691,0;10.2962,-.5032,0;6.0327,-.9376,0;6.0325,1.6627,0;7.5372,-.9386,0;7.5371,1.6639,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;4.5357,.7955,0;9.0461,.7958,0;4.5358,-.9365,0;8.2963,-1.7354,0;8.2963,-2.7354,0;7.7963,-2.2354,0;12.3634,-3.3511,0;13.2293,-2.8511,0;13.0464,-3.5341,0;2.5273,1.4166,0;3.4784,1.1075,0;3.1574,1.7376,0;9.2963,-2.7353,0;9.2963,-1.7353,0;12.7293,-1.9851,0;11.8633,-2.4852,0;12.0462,-.9361,0;10.5462,-.0702,0;
Duplicates	CHEMBL103374_m2_p0_t0;CHEMBL1626801_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103374_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103374_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103374_m2_p0_t0.sdf