CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112373_t1 (13559)

Formula C₉H₁₁N₅

MW 189.22

InChIKey WCOQONJULQUHJX-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 0.9273

PSA 66.49

MR 52.7774

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.53675

PM7_Total_Energy_ev -2183.98998

PM7_Electronic_Energy_ev -12662.82088

PM7_Dipole_Debye 5.53304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.337

PM7_LUMO_Energy_ev -0.544

PM7_COSMO_Area_square_ang 221.62

PM7_COSMO_Volue_cubic_ang 226.52

PM7_Electron_Affinity_ev 0.544

PM7_Ionization_Energy_ev 9.337

PM7_Energy_Gap_ev 8.793

PM7_Global_Hardness_ev 4.3965

PM7_Global_Softness_ev 0.22745365631752532

PM7_Chemical_Potential_ev -4.9405

PM7_Electronigativity_ev 4.9405

PM7_Back_Donation_Energy_ev -1.099125

PM7_Electrophilicity_ev 2.7759058626179915

OPENEYE_Name ~{N}-[2-(1~{H}-imidazol-5-yl)ethyl]pyrimidin-2-amine

SMILES c1cnc(nc1)NCCc2cnc[nH]2

Canonical_SMILES c1cnc(nc1)NCCc1cnc[nH]1

InChI 1/C9H11N5/c1-3-11-9(12-4-1)13-5-2-8-6-10-7-14-8/h1,3-4,6-7H,2,5H2,(H,10,14)(H,11,12,13)/f/h13-14H

InChI_3D 1S/C9H11N5/c1-3-11-9(12-4-1)13-5-2-8-6-10-7-14-8/h1,3-4,6-7H,2,5H2,(H,10,14)(H,11,12,13)

AuxInfo 1/1/N:1,8,2,3,9,4,5,6,7,13,10,11,14,12/E:(3,4)(11,12)/F:m/E:m/rA:25nCCCCCCCCCNNNNNHHHHHHHHHHH/rB:d1;s1;;;d4;;s6;s8;s2d7;d3s7;s5s6;s4d5;s7s9;s1;s2;s3;s4;s5;s8;s8;s9;s9;s12;s14;/rC:;0,1.0051,0;.8674,-.4976,0;3.4234,5.0856,0;2.1155,6.0445,0;2.6109,4.5026,0;1.7348,1.0051,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;1.8016,5.0904,0;3.1171,6.039,0;2.6023,1.5026,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;3.8983,4.9289,0;1.8235,6.4504,0;3.108,3.5011,0;2.108,3.504,0;3.1052,2.5011,0;2.1052,2.504,0;1.3258,4.9367,0;3.0346,1.2513,0;

Duplicates CHEMBL112373_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112373_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112373_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112373_t1.sdf

Formula	C₉H₁₁N₅
MW	189.22
InChIKey	WCOQONJULQUHJX-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	0.9273
PSA	66.49
MR	52.7774
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.53675
PM7_Total_Energy_ev	-2183.98998
PM7_Electronic_Energy_ev	-12662.82088
PM7_Dipole_Debye	5.53304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.337
PM7_LUMO_Energy_ev	-0.544
PM7_COSMO_Area_square_ang	221.62
PM7_COSMO_Volue_cubic_ang	226.52
PM7_Electron_Affinity_ev	0.544
PM7_Ionization_Energy_ev	9.337
PM7_Energy_Gap_ev	8.793
PM7_Global_Hardness_ev	4.3965
PM7_Global_Softness_ev	0.22745365631752532
PM7_Chemical_Potential_ev	-4.9405
PM7_Electronigativity_ev	4.9405
PM7_Back_Donation_Energy_ev	-1.099125
PM7_Electrophilicity_ev	2.7759058626179915
OPENEYE_Name	~{N}-[2-(1~{H}-imidazol-5-yl)ethyl]pyrimidin-2-amine
SMILES	c1cnc(nc1)NCCc2cnc[nH]2
Canonical_SMILES	c1cnc(nc1)NCCc1cnc[nH]1
InChI	1/C9H11N5/c1-3-11-9(12-4-1)13-5-2-8-6-10-7-14-8/h1,3-4,6-7H,2,5H2,(H,10,14)(H,11,12,13)/f/h13-14H
InChI_3D	1S/C9H11N5/c1-3-11-9(12-4-1)13-5-2-8-6-10-7-14-8/h1,3-4,6-7H,2,5H2,(H,10,14)(H,11,12,13)
AuxInfo	1/1/N:1,8,2,3,9,4,5,6,7,13,10,11,14,12/E:(3,4)(11,12)/F:m/E:m/rA:25nCCCCCCCCCNNNNNHHHHHHHHHHH/rB:d1;s1;;;d4;;s6;s8;s2d7;d3s7;s5s6;s4d5;s7s9;s1;s2;s3;s4;s5;s8;s8;s9;s9;s12;s14;/rC:;0,1.0051,0;.8674,-.4976,0;3.4234,5.0856,0;2.1155,6.0445,0;2.6109,4.5026,0;1.7348,1.0051,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;1.8016,5.0904,0;3.1171,6.039,0;2.6023,1.5026,0;-.4327,-.2506,0;-.4337,1.2538,0;.8674,-.9976,0;3.8983,4.9289,0;1.8235,6.4504,0;3.108,3.5011,0;2.108,3.504,0;3.1052,2.5011,0;2.1052,2.504,0;1.3258,4.9367,0;3.0346,1.2513,0;
Duplicates	CHEMBL112373_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112373_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112373_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112373_t1.sdf