CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103146_m2_p0_t0 (3251)

Formula C₁₈H₂₃N₆

MW 323.42

InChIKey CPPHJZDQEWWXQG-RTABWXPGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

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 0

XLogP3 0

XLogP 4.14

logP 2.2432

PSA 58.64

MR 107.017

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 272.88716

PM7_Total_Energy_ev -3629.671

PM7_Electronic_Energy_ev -26894.8492

PM7_Dipole_Debye 19.82288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.223

PM7_LUMO_Energy_ev -4.214

PM7_COSMO_Area_square_ang 379.03

PM7_COSMO_Volue_cubic_ang 403.48

PM7_Electron_Affinity_ev 4.214

PM7_Ionization_Energy_ev 10.223

PM7_Energy_Gap_ev 6.009

PM7_Global_Hardness_ev 3.0045

PM7_Global_Softness_ev 0.3328340822100183

PM7_Chemical_Potential_ev -7.2185

PM7_Electronigativity_ev 7.2185

PM7_Back_Donation_Energy_ev -0.751125

PM7_Electrophilicity_ev 8.671449866866368

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

SMILES c1cc(ccc1C=Cc2n(cc[n+]2C)C)C=NNC3=NCCCN3

Canonical_SMILES Cn1ccn(c1/C=C/c1ccc(cc1)/C=N/NC1=NCCCN1)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+1/fC18H23N6/h19,22H/q+1

InChI_3D 1S/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/h4-9,12-14H,3,10-11H2,1-2H3,(H2,19,20,22)/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:17,18,14,1,2,3,4,11,13,16,15,5,6,12,7,8,9,10,23,19,20,24,21,22/E:(1,2)(4,5)(6,7)(12,13)(23,24)/rA:47nCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.0725,-.5126,0;5.2006,-2.0127,0;5.2034,-.0075,0;4.3316,-1.5075,0;8.8743,-4.7263,0;9.3757,-3.861,0;6.0667,-1.5126,0;4.3285,-.5024,0;7.7929,-3.5176,0;1.7348,1.0051,0;6.9313,-2.0151,0;3.464,.0001,0;6.9284,-3.0151,0;;.8674,-.4976,0;0,1.0051,0;7.1505,-5.1808,0;8.9256,-2.1357,0;1.7348,0,0;3.4668,1.0001,0;7.8957,-4.514,0;8.7121,-3.1126,0;.8674,1.5126,0;2.6023,1.5026,0;6.5066,-.2645,0;5.1999,-2.5127,0;5.2063,.4925,0;3.8986,-1.7576,0;9.0764,-5.1837,0;9.8732,-3.8111,0;7.365,-1.7664,0;3.0302,-.2486,0;6.4946,-3.2639,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;6.8171,-4.8082,0;7.4839,-5.5534,0;6.7779,-5.5142,0;9.4141,-2.2424,0;8.4372,-2.0289,0;9.0324,-1.6472,0;.8674,2.0126,0;2.6037,2.0026,0;

Duplicates CHEMBL103146_m2_p0_t0;CHEMBL1626746_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103146_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103146_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103146_m2_p0_t0.sdf

Formula	C₁₈H₂₃N₆
MW	323.42
InChIKey	CPPHJZDQEWWXQG-RTABWXPGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
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	0
XLogP3	0
XLogP	4.14
logP	2.2432
PSA	58.64
MR	107.017
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	272.88716
PM7_Total_Energy_ev	-3629.671
PM7_Electronic_Energy_ev	-26894.8492
PM7_Dipole_Debye	19.82288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.223
PM7_LUMO_Energy_ev	-4.214
PM7_COSMO_Area_square_ang	379.03
PM7_COSMO_Volue_cubic_ang	403.48
PM7_Electron_Affinity_ev	4.214
PM7_Ionization_Energy_ev	10.223
PM7_Energy_Gap_ev	6.009
PM7_Global_Hardness_ev	3.0045
PM7_Global_Softness_ev	0.3328340822100183
PM7_Chemical_Potential_ev	-7.2185
PM7_Electronigativity_ev	7.2185
PM7_Back_Donation_Energy_ev	-0.751125
PM7_Electrophilicity_ev	8.671449866866368
OPENEYE_Name	~{N}-[(~{E})-[4-[(~{E})-2-(1,3-dimethylimidazol-1-ium-2-yl)vinyl]phenyl]methyleneamino]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILES	c1cc(ccc1C=Cc2n(cc[n+]2C)C)C=NNC3=NCCCN3
Canonical_SMILES	Cn1ccn(c1/C=C/c1ccc(cc1)/C=N/NC1=NCCCN1)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+1/fC18H23N6/h19,22H/q+1
InChI_3D	1S/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/h4-9,12-14H,3,10-11H2,1-2H3,(H2,19,20,22)/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:17,18,14,1,2,3,4,11,13,16,15,5,6,12,7,8,9,10,23,19,20,24,21,22/E:(1,2)(4,5)(6,7)(12,13)(23,24)/rA:47nCCCCCCCCCCCCCCCCCCNNNN+NNHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.0725,-.5126,0;5.2006,-2.0127,0;5.2034,-.0075,0;4.3316,-1.5075,0;8.8743,-4.7263,0;9.3757,-3.861,0;6.0667,-1.5126,0;4.3285,-.5024,0;7.7929,-3.5176,0;1.7348,1.0051,0;6.9313,-2.0151,0;3.464,.0001,0;6.9284,-3.0151,0;;.8674,-.4976,0;0,1.0051,0;7.1505,-5.1808,0;8.9256,-2.1357,0;1.7348,0,0;3.4668,1.0001,0;7.8957,-4.514,0;8.7121,-3.1126,0;.8674,1.5126,0;2.6023,1.5026,0;6.5066,-.2645,0;5.1999,-2.5127,0;5.2063,.4925,0;3.8986,-1.7576,0;9.0764,-5.1837,0;9.8732,-3.8111,0;7.365,-1.7664,0;3.0302,-.2486,0;6.4946,-3.2639,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;6.8171,-4.8082,0;7.4839,-5.5534,0;6.7779,-5.5142,0;9.4141,-2.2424,0;8.4372,-2.0289,0;9.0324,-1.6472,0;.8674,2.0126,0;2.6037,2.0026,0;
Duplicates	CHEMBL103146_m2_p0_t0;CHEMBL1626746_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103146_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103146_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103146_m2_p0_t0.sdf