CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105756_m2_s0_p0_t1 (5980)

Formula C₁₀H₁₅N₄O

MW 207.25

InChIKey XXSOQHROFNNWEY-VMWLMWLRNA-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 1

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 2.9452

PSA 85.99

MR 59.6308

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.82515

PM7_Total_Energy_ev -2462.34428

PM7_Electronic_Energy_ev -15200.5402

PM7_Dipole_Debye 12.17825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.829

PM7_LUMO_Energy_ev -5.764

PM7_COSMO_Area_square_ang 248.04

PM7_COSMO_Volue_cubic_ang 263.17

PM7_Electron_Affinity_ev 5.764

PM7_Ionization_Energy_ev 11.829

PM7_Energy_Gap_ev 6.065

PM7_Global_Hardness_ev 3.0325

PM7_Global_Softness_ev 0.3297609233305853

PM7_Chemical_Potential_ev -8.7965

PM7_Electronigativity_ev 8.7965

PM7_Back_Donation_Energy_ev -0.758125

PM7_Electrophilicity_ev 12.758188334707338

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

SMILES c1ccc(c(c1)CN=NC(=[NH2+])N)OCC

Canonical_SMILES CCOc1ccccc1C/N=N/C(=[NH2])N

InChI 1/C10H14N4O/c1-2-15-9-6-4-3-5-8(9)7-13-14-10(11)12/h3-6H,2,7H2,1H3,(H3,11,12)/p+1/fC10H15N4O/h11-12H2/q+1

InChI_3D 1S/C10H15N4O/c1-2-15-9-6-4-3-5-8(9)7-13-14-10(11)12/h3-6H,2,7,11-12H2,1H3/b14-13+

AuxInfo 1/1/N:8,10,1,2,3,4,9,5,6,7,13,14,12,11,15/E:(11,12)/F:m/E:m/rA:30nCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s8;s7;s9w11;s7;d7;s6s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4729,3.995,0;-1.7321,4.0104,0;1.735,2.0001,0;-.866,3.5104,0;2.6054,3.4976,0;2.6025,2.4976,0;3.4759,4.995,0;4.3375,3.4925,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;1.4863,2.4339,0;1.9837,1.5664,0;-.616,3.9434,0;-1.116,3.0774,0;3.9096,5.2437,0;3.0436,5.2463,0;4.7712,3.7412,0;4.336,2.9925,0;

Duplicates CHEMBL105756_m2_s0_p0_t1;CHEMBL105756_m2_s0_p7_t1;CHEMBL1179954_s0_p0_t1;CHEMBL1179954_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105756_m2_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105756_m2_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105756_m2_s0_p0_t1.sdf

Formula	C₁₀H₁₅N₄O
MW	207.25
InChIKey	XXSOQHROFNNWEY-VMWLMWLRNA-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	1
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	2.9452
PSA	85.99
MR	59.6308
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.82515
PM7_Total_Energy_ev	-2462.34428
PM7_Electronic_Energy_ev	-15200.5402
PM7_Dipole_Debye	12.17825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.829
PM7_LUMO_Energy_ev	-5.764
PM7_COSMO_Area_square_ang	248.04
PM7_COSMO_Volue_cubic_ang	263.17
PM7_Electron_Affinity_ev	5.764
PM7_Ionization_Energy_ev	11.829
PM7_Energy_Gap_ev	6.065
PM7_Global_Hardness_ev	3.0325
PM7_Global_Softness_ev	0.3297609233305853
PM7_Chemical_Potential_ev	-8.7965
PM7_Electronigativity_ev	8.7965
PM7_Back_Donation_Energy_ev	-0.758125
PM7_Electrophilicity_ev	12.758188334707338
OPENEYE_Name	[amino-[(~{E})-(2-ethoxyphenyl)methylazo]methylene]ammonium
SMILES	c1ccc(c(c1)CN=NC(=[NH2+])N)OCC
Canonical_SMILES	CCOc1ccccc1C/N=N/C(=[NH2])N
InChI	1/C10H14N4O/c1-2-15-9-6-4-3-5-8(9)7-13-14-10(11)12/h3-6H,2,7H2,1H3,(H3,11,12)/p+1/fC10H15N4O/h11-12H2/q+1
InChI_3D	1S/C10H15N4O/c1-2-15-9-6-4-3-5-8(9)7-13-14-10(11)12/h3-6H,2,7,11-12H2,1H3/b14-13+
AuxInfo	1/1/N:8,10,1,2,3,4,9,5,6,7,13,14,12,11,15/E:(11,12)/F:m/E:m/rA:30nCCCCCCCCCCNNNN+OHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s8;s7;s9w11;s7;d7;s6s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.4729,3.995,0;-1.7321,4.0104,0;1.735,2.0001,0;-.866,3.5104,0;2.6054,3.4976,0;2.6025,2.4976,0;3.4759,4.995,0;4.3375,3.4925,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;1.4863,2.4339,0;1.9837,1.5664,0;-.616,3.9434,0;-1.116,3.0774,0;3.9096,5.2437,0;3.0436,5.2463,0;4.7712,3.7412,0;4.336,2.9925,0;
Duplicates	CHEMBL105756_m2_s0_p0_t1;CHEMBL105756_m2_s0_p7_t1;CHEMBL1179954_s0_p0_t1;CHEMBL1179954_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105756_m2_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105756_m2_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105756_m2_s0_p0_t1.sdf