CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192591 (106147)

Formula C₁₅H₁₄ClN₅O

MW 315.76

InChIKey KRCUOVZXEJFNAE-NQOFCJGJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 4.0989

PSA 88.85

MR 86.1058

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.3481

PM7_Total_Energy_ev -3522.10715

PM7_Electronic_Energy_ev -25243.02134

PM7_Dipole_Debye 2.90547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.026

PM7_LUMO_Energy_ev -0.556

PM7_COSMO_Area_square_ang 317.37

PM7_COSMO_Volue_cubic_ang 352.06

PM7_Electron_Affinity_ev 0.556

PM7_Ionization_Energy_ev 8.026

PM7_Energy_Gap_ev 7.47

PM7_Global_Hardness_ev 3.735

PM7_Global_Softness_ev 0.2677376171352075

PM7_Chemical_Potential_ev -4.291

PM7_Electronigativity_ev 4.291

PM7_Back_Donation_Energy_ev -0.93375

PM7_Electrophilicity_ev 2.464883668005355

OPENEYE_Name ~{N}3-[(2-chloro-6-phenoxy-phenyl)methyl]-1~{H}-1,2,4-triazole-3,5-diamine

SMILES c1ccc(cc1)Oc2cccc(c2CNc3nc([nH]n3)N)Cl

Canonical_SMILES Nc1[nH]nc(n1)NCc1c(Cl)cccc1Oc1ccccc1

InChI 1/C15H14ClN5O/c16-12-7-4-8-13(22-10-5-2-1-3-6-10)11(12)9-18-15-19-14(17)20-21-15/h1-8H,9H2,(H4,17,18,19,20,21)/f/h18,20H,17H2

InChI_3D 1S/C15H14ClN5O/c16-12-7-4-8-13(22-10-5-2-1-3-6-10)11(12)9-18-15-19-14(17)20-21-15/h1-8H,9H2,(H4,17,18,19,20,21)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,15,10,9,12,11,14,13,22,19,20,16,18,17,21/E:(2,3)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;s9;s13d14;d13;s14s17;s14;s13s15;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s18;s19;s19;s20;/rC:3.9238,4.5605,0;4.5142,3.7534,0;2.929,4.4586,0;4.5696,-.387,0;4.1056,2.835,0;2.5204,3.5402,0;3.978,.4193,0;4.1623,-1.306,0;2.5761,-.6031,0;3.1067,2.7237,0;2.9834,.3159,0;3.1635,-1.4187,0;;-1.308,.9518,0;1.5815,-.7064,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.2592,1.2604,0;.5868,-.8097,0;2.3953,1.1248,0;2.7584,-2.333,0;4.127,5.0174,0;5.0114,3.8065,0;2.6356,4.8634,0;5.0667,-.3331,0;4.4008,2.4314,0;2.023,3.4892,0;4.1806,.8764,0;4.4581,-1.7091,0;1.6331,-1.2037,0;1.5298,-.2091,0;-.5015,2.0426,0;-2.3633,1.7495,0;-2.6306,.9257,0;.3829,-1.2663,0;

Duplicates ChEBI192591

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192591.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192591.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192591.sdf

Formula	C₁₅H₁₄ClN₅O
MW	315.76
InChIKey	KRCUOVZXEJFNAE-NQOFCJGJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	4.0989
PSA	88.85
MR	86.1058
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.3481
PM7_Total_Energy_ev	-3522.10715
PM7_Electronic_Energy_ev	-25243.02134
PM7_Dipole_Debye	2.90547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.026
PM7_LUMO_Energy_ev	-0.556
PM7_COSMO_Area_square_ang	317.37
PM7_COSMO_Volue_cubic_ang	352.06
PM7_Electron_Affinity_ev	0.556
PM7_Ionization_Energy_ev	8.026
PM7_Energy_Gap_ev	7.47
PM7_Global_Hardness_ev	3.735
PM7_Global_Softness_ev	0.2677376171352075
PM7_Chemical_Potential_ev	-4.291
PM7_Electronigativity_ev	4.291
PM7_Back_Donation_Energy_ev	-0.93375
PM7_Electrophilicity_ev	2.464883668005355
OPENEYE_Name	~{N}3-[(2-chloro-6-phenoxy-phenyl)methyl]-1~{H}-1,2,4-triazole-3,5-diamine
SMILES	c1ccc(cc1)Oc2cccc(c2CNc3nc([nH]n3)N)Cl
Canonical_SMILES	Nc1[nH]nc(n1)NCc1c(Cl)cccc1Oc1ccccc1
InChI	1/C15H14ClN5O/c16-12-7-4-8-13(22-10-5-2-1-3-6-10)11(12)9-18-15-19-14(17)20-21-15/h1-8H,9H2,(H4,17,18,19,20,21)/f/h18,20H,17H2
InChI_3D	1S/C15H14ClN5O/c16-12-7-4-8-13(22-10-5-2-1-3-6-10)11(12)9-18-15-19-14(17)20-21-15/h1-8H,9H2,(H4,17,18,19,20,21)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,15,10,9,12,11,14,13,22,19,20,16,18,17,21/E:(2,3)(5,6)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;;s9;s13d14;d13;s14s17;s14;s13s15;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s18;s19;s19;s20;/rC:3.9238,4.5605,0;4.5142,3.7534,0;2.929,4.4586,0;4.5696,-.387,0;4.1056,2.835,0;2.5204,3.5402,0;3.978,.4193,0;4.1623,-1.306,0;2.5761,-.6031,0;3.1067,2.7237,0;2.9834,.3159,0;3.1635,-1.4187,0;;-1.308,.9518,0;1.5815,-.7064,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.2592,1.2604,0;.5868,-.8097,0;2.3953,1.1248,0;2.7584,-2.333,0;4.127,5.0174,0;5.0114,3.8065,0;2.6356,4.8634,0;5.0667,-.3331,0;4.4008,2.4314,0;2.023,3.4892,0;4.1806,.8764,0;4.4581,-1.7091,0;1.6331,-1.2037,0;1.5298,-.2091,0;-.5015,2.0426,0;-2.3633,1.7495,0;-2.6306,.9257,0;.3829,-1.2663,0;
Duplicates	ChEBI192591
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192591.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192591.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192591.sdf