CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100549_p7_t0 (568)

Formula C₁₆H₁₉N₄O₂

MW 299.35

InChIKey FUTHXZPXZNIIJM-VGFMCRGZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 3.4963

PSA 106.71

MR 87.4335

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.25006

PM7_Total_Energy_ev -3548.62431

PM7_Electronic_Energy_ev -26531.99725

PM7_Dipole_Debye 15.34679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.976

PM7_LUMO_Energy_ev -4.353

PM7_COSMO_Area_square_ang 321.31

PM7_COSMO_Volue_cubic_ang 375.38

PM7_Electron_Affinity_ev 4.353

PM7_Ionization_Energy_ev 11.976

PM7_Energy_Gap_ev 7.623

PM7_Global_Hardness_ev 3.8115

PM7_Global_Softness_ev 0.26236389872753507

PM7_Chemical_Potential_ev -8.1645

PM7_Electronigativity_ev 8.1645

PM7_Back_Donation_Energy_ev -0.952875

PM7_Electrophilicity_ev 8.74446546635183

OPENEYE_Name [(~{E})-(2-benzyloxy-3-methoxy-phenyl)methyleneamino]-(diaminomethylene)ammonium

SMILES c1ccc(cc1)COc2c(cccc2OC)C=N[NH+]=C(N)N

Canonical_SMILES COc1cccc(c1OCc1ccccc1)/C=N/[NH]=C(N)N

InChI 1/C16H18N4O2/c1-21-14-9-5-8-13(10-19-20-16(17)18)15(14)22-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H4,17,18,20)/p+1/fC16H19N4O2/h20H,17-18H2/q+1

InChI_3D 1S/C16H19N4O2/c1-21-14-9-5-8-13(10-19-20-16(17)18)15(14)22-11-12-6-3-2-4-7-12/h2-10,20H,11,17-18H2,1H3/b19-10+

AuxInfo 1/1/N:15,1,2,3,4,6,7,5,8,13,16,10,9,11,12,14,19,20,17,18,21,22/E:(3,4)(6,7)(17,18)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s9;;;s10;w13;d14s17;s14;s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s15;s16;s16;s19;s19;s20;s20;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2566,5.8906,0;3.2595,4.8906,0;-.8675,1.5027,0;.8675,1.5027,0;2.392,6.3931,0;2.389,4.388,0;0,2.0104,0;1.5215,5.8905,0;1.5155,4.8854,0;2.3919,3.388,0;4.1299,1.3931,0;-.2106,5.8956,0;0,3.0104,0;3.2594,2.8905,0;3.2624,1.8905,0;4.9944,1.8956,0;4.1328,.3931,0;.6569,6.3931,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.6896,6.1406,0;3.6929,4.6412,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3927,6.8931,0;1.9597,3.1367,0;.0382,5.4619,0;-.4593,6.3294,0;-.6443,5.6469,0;-.5,3.0104,0;.5,3.0104,0;4.9929,2.3956,0;5.4282,1.6469,0;4.5666,.1444,0;3.7005,.1418,0;2.8301,1.6393,0;

Duplicates CHEMBL100549_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100549_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100549_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100549_p7_t0.sdf

Formula	C₁₆H₁₉N₄O₂
MW	299.35
InChIKey	FUTHXZPXZNIIJM-VGFMCRGZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	3.4963
PSA	106.71
MR	87.4335
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.25006
PM7_Total_Energy_ev	-3548.62431
PM7_Electronic_Energy_ev	-26531.99725
PM7_Dipole_Debye	15.34679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.976
PM7_LUMO_Energy_ev	-4.353
PM7_COSMO_Area_square_ang	321.31
PM7_COSMO_Volue_cubic_ang	375.38
PM7_Electron_Affinity_ev	4.353
PM7_Ionization_Energy_ev	11.976
PM7_Energy_Gap_ev	7.623
PM7_Global_Hardness_ev	3.8115
PM7_Global_Softness_ev	0.26236389872753507
PM7_Chemical_Potential_ev	-8.1645
PM7_Electronigativity_ev	8.1645
PM7_Back_Donation_Energy_ev	-0.952875
PM7_Electrophilicity_ev	8.74446546635183
OPENEYE_Name	[(~{E})-(2-benzyloxy-3-methoxy-phenyl)methyleneamino]-(diaminomethylene)ammonium
SMILES	c1ccc(cc1)COc2c(cccc2OC)C=N[NH+]=C(N)N
Canonical_SMILES	COc1cccc(c1OCc1ccccc1)/C=N/[NH]=C(N)N
InChI	1/C16H18N4O2/c1-21-14-9-5-8-13(10-19-20-16(17)18)15(14)22-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H4,17,18,20)/p+1/fC16H19N4O2/h20H,17-18H2/q+1
InChI_3D	1S/C16H19N4O2/c1-21-14-9-5-8-13(10-19-20-16(17)18)15(14)22-11-12-6-3-2-4-7-12/h2-10,20H,11,17-18H2,1H3/b19-10+
AuxInfo	1/1/N:15,1,2,3,4,6,7,5,8,13,16,10,9,11,12,14,19,20,17,18,21,22/E:(3,4)(6,7)(17,18)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s9;;;s10;w13;d14s17;s14;s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s13;s15;s15;s15;s16;s16;s19;s19;s20;s20;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2566,5.8906,0;3.2595,4.8906,0;-.8675,1.5027,0;.8675,1.5027,0;2.392,6.3931,0;2.389,4.388,0;0,2.0104,0;1.5215,5.8905,0;1.5155,4.8854,0;2.3919,3.388,0;4.1299,1.3931,0;-.2106,5.8956,0;0,3.0104,0;3.2594,2.8905,0;3.2624,1.8905,0;4.9944,1.8956,0;4.1328,.3931,0;.6569,6.3931,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.6896,6.1406,0;3.6929,4.6412,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3927,6.8931,0;1.9597,3.1367,0;.0382,5.4619,0;-.4593,6.3294,0;-.6443,5.6469,0;-.5,3.0104,0;.5,3.0104,0;4.9929,2.3956,0;5.4282,1.6469,0;4.5666,.1444,0;3.7005,.1418,0;2.8301,1.6393,0;
Duplicates	CHEMBL100549_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100549_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100549_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100549_p7_t0.sdf