CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105756_m2_s0_p7_t0 (5981)

Formula C₁₀H₁₅N₄O

MW 207.25

InChIKey SAXGMFNHXQOZTQ-SUNSVTBSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 2.3074

PSA 85.66

MR 61.2615

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.45831

PM7_Total_Energy_ev -2463.34623

PM7_Electronic_Energy_ev -14768.31206

PM7_Dipole_Debye 12.30171

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.838

PM7_LUMO_Energy_ev -4.293

PM7_COSMO_Area_square_ang 255.62

PM7_COSMO_Volue_cubic_ang 255.92

PM7_Electron_Affinity_ev 4.293

PM7_Ionization_Energy_ev 11.838

PM7_Energy_Gap_ev 7.545

PM7_Global_Hardness_ev 3.7725

PM7_Global_Softness_ev 0.26507620941020543

PM7_Chemical_Potential_ev -8.0655

PM7_Electronigativity_ev 8.0655

PM7_Back_Donation_Energy_ev -0.943125

PM7_Electrophilicity_ev 8.621907256461233

OPENEYE_Name [amino-[(2~{E})-2-[(2-ethoxyphenyl)methylene]hydrazino]methylene]ammonium

SMILES c1ccc(c(c1)C=NNC(=[NH2+])N)OCC

Canonical_SMILES CCOc1ccccc1/C=N/NC(=[NH2])N

InChI 1/C10H14N4O/c1-2-15-9-6-4-3-5-8(9)7-13-14-10(11)12/h3-7H,2H2,1H3,(H4,11,12,14)/p+1/fC10H15N4O/h14H,11-12H2/q+1

InChI_3D 1S/C10H15N4O/c1-2-15-9-6-4-3-5-8(9)7-13-14-10(11)12/h3-7,14H,2,11-12H2,1H3/b13-7+

AuxInfo 1/1/N:9,10,1,2,3,4,7,5,6,8,11,13,12,14,15/E:(11,12)/F:m/E:m/rA:30nCCCCCCCCCCN+NNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s9;d8;w7;s8;s8s12;s6s10;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s11;s13;s13;s14;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;4.3316,1.4925,0;-1.7321,4.0104,0;-.866,3.5104,0;4.3286,.4925,0;2.5995,1.4976,0;5.1991,1.9899,0;3.467,1.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;3.8949,.2438,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;4.7609,.2412,0;

Duplicates CHEMBL105756_m2_s0_p7_t0;CHEMBL1179954_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105756_m2_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105756_m2_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105756_m2_s0_p7_t0.sdf

Formula	C₁₀H₁₅N₄O
MW	207.25
InChIKey	SAXGMFNHXQOZTQ-SUNSVTBSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	2.3074
PSA	85.66
MR	61.2615
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.45831
PM7_Total_Energy_ev	-2463.34623
PM7_Electronic_Energy_ev	-14768.31206
PM7_Dipole_Debye	12.30171
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.838
PM7_LUMO_Energy_ev	-4.293
PM7_COSMO_Area_square_ang	255.62
PM7_COSMO_Volue_cubic_ang	255.92
PM7_Electron_Affinity_ev	4.293
PM7_Ionization_Energy_ev	11.838
PM7_Energy_Gap_ev	7.545
PM7_Global_Hardness_ev	3.7725
PM7_Global_Softness_ev	0.26507620941020543
PM7_Chemical_Potential_ev	-8.0655
PM7_Electronigativity_ev	8.0655
PM7_Back_Donation_Energy_ev	-0.943125
PM7_Electrophilicity_ev	8.621907256461233
OPENEYE_Name	[amino-[(2~{E})-2-[(2-ethoxyphenyl)methylene]hydrazino]methylene]ammonium
SMILES	c1ccc(c(c1)C=NNC(=[NH2+])N)OCC
Canonical_SMILES	CCOc1ccccc1/C=N/NC(=[NH2])N
InChI	1/C10H14N4O/c1-2-15-9-6-4-3-5-8(9)7-13-14-10(11)12/h3-7H,2H2,1H3,(H4,11,12,14)/p+1/fC10H15N4O/h14H,11-12H2/q+1
InChI_3D	1S/C10H15N4O/c1-2-15-9-6-4-3-5-8(9)7-13-14-10(11)12/h3-7,14H,2,11-12H2,1H3/b13-7+
AuxInfo	1/1/N:9,10,1,2,3,4,7,5,6,8,11,13,12,14,15/E:(11,12)/F:m/E:m/rA:30nCCCCCCCCCCN+NNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s9;d8;w7;s8;s8s12;s6s10;s1;s2;s3;s4;s7;s9;s9;s9;s10;s10;s11;s13;s13;s14;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;4.3316,1.4925,0;-1.7321,4.0104,0;-.866,3.5104,0;4.3286,.4925,0;2.5995,1.4976,0;5.1991,1.9899,0;3.467,1.995,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.7365,2.5001,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;3.8949,.2438,0;5.6314,1.7386,0;5.2006,2.4899,0;3.4685,2.495,0;4.7609,.2412,0;
Duplicates	CHEMBL105756_m2_s0_p7_t0;CHEMBL1179954_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105756_m2_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105756_m2_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105756_m2_s0_p7_t0.sdf