CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108052_m2_p0_t0 (8613)

Formula C₁₇H₂₃N₆O

MW 327.41

InChIKey GKOBARRPMUTLMY-VUEOKQGPNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 1.6518

PSA 67.87

MR 102.626

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 228.78566

PM7_Total_Energy_ev -3801.99633

PM7_Electronic_Energy_ev -28103.43886

PM7_Dipole_Debye 21.75418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.083

PM7_LUMO_Energy_ev -4.415

PM7_COSMO_Area_square_ang 376.18

PM7_COSMO_Volue_cubic_ang 402.24

PM7_Electron_Affinity_ev 4.415

PM7_Ionization_Energy_ev 10.083

PM7_Energy_Gap_ev 5.668

PM7_Global_Hardness_ev 2.834

PM7_Global_Softness_ev 0.35285815102328866

PM7_Chemical_Potential_ev -7.249

PM7_Electronigativity_ev 7.249

PM7_Back_Donation_Energy_ev -0.7085

PM7_Electrophilicity_ev 9.270995236414961

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

SMILES c1cc(ccc1C=NNC2=NCCCN2)OCc3n(cc[n+]3C)C

Canonical_SMILES Cn1ccn(c1COc1ccc(cc1)/C=N/NC1=NCCCN1)C

InChI 1/C17H23N6O/c1-22-10-11-23(2)16(22)13-24-15-6-4-14(5-7-15)12-20-21-17-18-8-3-9-19-17/h4-7,10-12H,3,8-9,13H2,1-2H3,(H2,18,19,21)/q+1/f/h18,21H

InChI_3D 1S/C17H23N6O/c1-22-10-11-23(2)16(22)13-24-15-6-4-14(5-7-15)12-20-21-17-18-8-3-9-19-17/h4-7,10-12H,3,8-9,13H2,1-2H3,(H2,18,19,21)/b20-12+

AuxInfo 1/1/N:15,16,12,1,2,3,4,13,14,5,6,11,17,7,8,9,10,18,22,19,23,20,21,24/E:(1,2)(4,5)(6,7)(8,9)(10,11)(18,19)(22,23)/F:15,16,12,1,2,3,4,14,13,5,6,11,17,7,8,9,10,22,18,19,23,20,21,24/E:(1,2)(4,5)(6,7)(10,11)(22,23)/CRV:23+1/rA:47nCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;s7;;s12;s12;;;s9;d10s13;w11;s5s9s15;s6d9s16;s10s14;s10s19;s8s17;s1;s2;s3;s4;s5;s6;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s22;s23;/rC:6.0649,1.4951,0;5.1931,-.0049,0;6.934,.99,0;6.0622,-.51,0;11.124,.8095,0;10.6253,1.6764,0;5.1989,.9951,0;6.937,-.0151,0;9.5365,.4774,0;1.7348,1.0051,0;4.3343,1.4976,0;;.8674,-.4976,0;0,1.0051,0;10.6557,-.9106,0;8.9061,2.1493,0;8.6691,-.0201,0;1.7348,0,0;3.4668,1.0001,0;10.4508,.0682,0;9.6454,1.4759,0;.8674,1.5126,0;2.6023,1.5026,0;7.8016,-.5176,0;6.0657,1.9951,0;4.759,-.253,0;7.367,1.24,0;6.0592,-1.01,0;11.6211,.7558,0;10.8308,2.1322,0;4.3358,1.9976,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;10.1663,-1.013,0;10.7581,-1.4,0;11.1451,-.8081,0;9.2428,2.5189,0;8.5694,1.7796,0;8.5364,2.486,0;8.9178,-.4539,0;8.4203,.4136,0;.8674,2.0126,0;2.6037,2.0026,0;

Duplicates CHEMBL108052_m2_p0_t0;CHEMBL1626767_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108052_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108052_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108052_m2_p0_t0.sdf

Formula	C₁₇H₂₃N₆O
MW	327.41
InChIKey	GKOBARRPMUTLMY-VUEOKQGPNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	1.6518
PSA	67.87
MR	102.626
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	228.78566
PM7_Total_Energy_ev	-3801.99633
PM7_Electronic_Energy_ev	-28103.43886
PM7_Dipole_Debye	21.75418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.083
PM7_LUMO_Energy_ev	-4.415
PM7_COSMO_Area_square_ang	376.18
PM7_COSMO_Volue_cubic_ang	402.24
PM7_Electron_Affinity_ev	4.415
PM7_Ionization_Energy_ev	10.083
PM7_Energy_Gap_ev	5.668
PM7_Global_Hardness_ev	2.834
PM7_Global_Softness_ev	0.35285815102328866
PM7_Chemical_Potential_ev	-7.249
PM7_Electronigativity_ev	7.249
PM7_Back_Donation_Energy_ev	-0.7085
PM7_Electrophilicity_ev	9.270995236414961
OPENEYE_Name	~{N}-[(~{E})-[4-[(1,3-dimethylimidazol-1-ium-2-yl)methoxy]phenyl]methyleneamino]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILES	c1cc(ccc1C=NNC2=NCCCN2)OCc3n(cc[n+]3C)C
Canonical_SMILES	Cn1ccn(c1COc1ccc(cc1)/C=N/NC1=NCCCN1)C
InChI	1/C17H23N6O/c1-22-10-11-23(2)16(22)13-24-15-6-4-14(5-7-15)12-20-21-17-18-8-3-9-19-17/h4-7,10-12H,3,8-9,13H2,1-2H3,(H2,18,19,21)/q+1/f/h18,21H
InChI_3D	1S/C17H23N6O/c1-22-10-11-23(2)16(22)13-24-15-6-4-14(5-7-15)12-20-21-17-18-8-3-9-19-17/h4-7,10-12H,3,8-9,13H2,1-2H3,(H2,18,19,21)/b20-12+
AuxInfo	1/1/N:15,16,12,1,2,3,4,13,14,5,6,11,17,7,8,9,10,18,22,19,23,20,21,24/E:(1,2)(4,5)(6,7)(8,9)(10,11)(18,19)(22,23)/F:15,16,12,1,2,3,4,14,13,5,6,11,17,7,8,9,10,22,18,19,23,20,21,24/E:(1,2)(4,5)(6,7)(10,11)(22,23)/CRV:23+1/rA:47nCCCCCCCCCCCCCCCCCNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;;;s7;;s12;s12;;;s9;d10s13;w11;s5s9s15;s6d9s16;s10s14;s10s19;s8s17;s1;s2;s3;s4;s5;s6;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s22;s23;/rC:6.0649,1.4951,0;5.1931,-.0049,0;6.934,.99,0;6.0622,-.51,0;11.124,.8095,0;10.6253,1.6764,0;5.1989,.9951,0;6.937,-.0151,0;9.5365,.4774,0;1.7348,1.0051,0;4.3343,1.4976,0;;.8674,-.4976,0;0,1.0051,0;10.6557,-.9106,0;8.9061,2.1493,0;8.6691,-.0201,0;1.7348,0,0;3.4668,1.0001,0;10.4508,.0682,0;9.6454,1.4759,0;.8674,1.5126,0;2.6023,1.5026,0;7.8016,-.5176,0;6.0657,1.9951,0;4.759,-.253,0;7.367,1.24,0;6.0592,-1.01,0;11.6211,.7558,0;10.8308,2.1322,0;4.3358,1.9976,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;10.1663,-1.013,0;10.7581,-1.4,0;11.1451,-.8081,0;9.2428,2.5189,0;8.5694,1.7796,0;8.5364,2.486,0;8.9178,-.4539,0;8.4203,.4136,0;.8674,2.0126,0;2.6037,2.0026,0;
Duplicates	CHEMBL108052_m2_p0_t0;CHEMBL1626767_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108052_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108052_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108052_m2_p0_t0.sdf