CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39311_t0 (12704)

Formula C₁₀H₁₁N₅O

MW 217.23

InChIKey QHMTXANCGGJZRX-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 0.5189

PSA 69.95

MR 71.1297

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.96384

PM7_Total_Energy_ev -2601.16682

PM7_Electronic_Energy_ev -15432.31749

PM7_Dipole_Debye 2.45616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.13

PM7_LUMO_Energy_ev -0.864

PM7_COSMO_Area_square_ang 245.66

PM7_COSMO_Volue_cubic_ang 251.85

PM7_Electron_Affinity_ev 0.864

PM7_Ionization_Energy_ev 9.13

PM7_Energy_Gap_ev 8.266

PM7_Global_Hardness_ev 4.133

PM7_Global_Softness_ev 0.24195499637067505

PM7_Chemical_Potential_ev -4.997

PM7_Electronigativity_ev 4.997

PM7_Back_Donation_Energy_ev -1.03325

PM7_Electrophilicity_ev 3.0208092184853617

OPENEYE_Name 6-methyl-4-[(~{E})-3-pyridylmethyleneamino]-2,5-dihydro-1,2,4-triazin-3-one

SMILES c1cc(cnc1)C=NN2C(=O)NN=C(C2)C

Canonical_SMILES CC1=NNC(=O)N(C1)/N=C/c1cccnc1

InChI 1/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/f/h14H

InChI_3D 1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+

AuxInfo 1/1/N:10,1,2,3,4,8,9,6,5,7,11,13,12,14,15,16/F:m/rA:27nCCCCCCCCCCNNNNNOHHHHHHHHHHH/rB:d1;s1;;s2d4;;;s5;s6;s6;d3s4;d6;w8;s7s12;s7s9s13;d7;s1;s2;s3;s4;s8;s9;s9;s10;s10;s10;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4621,-3.0089,0;3.462,-1.0037,0;1.7328,-.0038,0;2.5923,-2.505,0;3.4577,-4.0089,0;0,2.0104,0;4.3362,-2.5127,0;1.7313,-1.0038,0;4.3318,-1.5076,0;2.5966,-1.505,0;3.462,-.0037,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;2.1002,-2.4165,0;2.4202,-2.9745,0;2.9577,-4.0067,0;3.9577,-4.0111,0;3.4555,-4.5089,0;4.7644,-1.2569,0;

Duplicates ChEBI39311_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39311_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39311_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39311_t0.sdf

Formula	C₁₀H₁₁N₅O
MW	217.23
InChIKey	QHMTXANCGGJZRX-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	0.5189
PSA	69.95
MR	71.1297
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.96384
PM7_Total_Energy_ev	-2601.16682
PM7_Electronic_Energy_ev	-15432.31749
PM7_Dipole_Debye	2.45616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.13
PM7_LUMO_Energy_ev	-0.864
PM7_COSMO_Area_square_ang	245.66
PM7_COSMO_Volue_cubic_ang	251.85
PM7_Electron_Affinity_ev	0.864
PM7_Ionization_Energy_ev	9.13
PM7_Energy_Gap_ev	8.266
PM7_Global_Hardness_ev	4.133
PM7_Global_Softness_ev	0.24195499637067505
PM7_Chemical_Potential_ev	-4.997
PM7_Electronigativity_ev	4.997
PM7_Back_Donation_Energy_ev	-1.03325
PM7_Electrophilicity_ev	3.0208092184853617
OPENEYE_Name	6-methyl-4-[(~{E})-3-pyridylmethyleneamino]-2,5-dihydro-1,2,4-triazin-3-one
SMILES	c1cc(cnc1)C=NN2C(=O)NN=C(C2)C
Canonical_SMILES	CC1=NNC(=O)N(C1)/N=C/c1cccnc1
InChI	1/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/f/h14H
InChI_3D	1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+
AuxInfo	1/1/N:10,1,2,3,4,8,9,6,5,7,11,13,12,14,15,16/F:m/rA:27nCCCCCCCCCCNNNNNOHHHHHHHHHHH/rB:d1;s1;;s2d4;;;s5;s6;s6;d3s4;d6;w8;s7s12;s7s9s13;d7;s1;s2;s3;s4;s8;s9;s9;s10;s10;s10;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.4621,-3.0089,0;3.462,-1.0037,0;1.7328,-.0038,0;2.5923,-2.505,0;3.4577,-4.0089,0;0,2.0104,0;4.3362,-2.5127,0;1.7313,-1.0038,0;4.3318,-1.5076,0;2.5966,-1.505,0;3.462,-.0037,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;2.1002,-2.4165,0;2.4202,-2.9745,0;2.9577,-4.0067,0;3.9577,-4.0111,0;3.4555,-4.5089,0;4.7644,-1.2569,0;
Duplicates	ChEBI39311_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39311_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39311_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39311_t0.sdf