CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100549_p0_t1 (567)

Formula C₁₆H₁₉N₄O₂

MW 299.35

InChIKey AUMMAGLHWIHCIF-KVINFAEMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 4.1341

PSA 95.22

MR 85.8028

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.84203

PM7_Total_Energy_ev -3547.78875

PM7_Electronic_Energy_ev -27544.94413

PM7_Dipole_Debye 7.4592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.729

PM7_LUMO_Energy_ev -5.387

PM7_COSMO_Area_square_ang 306.11

PM7_COSMO_Volue_cubic_ang 366.6

PM7_Electron_Affinity_ev 5.387

PM7_Ionization_Energy_ev 11.729

PM7_Energy_Gap_ev 6.342

PM7_Global_Hardness_ev 3.171

PM7_Global_Softness_ev 0.315357931251971

PM7_Chemical_Potential_ev -8.558

PM7_Electronigativity_ev 8.558

PM7_Back_Donation_Energy_ev -0.79275

PM7_Electrophilicity_ev 11.54830715862504

OPENEYE_Name [amino-[(~{E})-(2-benzyloxy-3-methoxy-phenyl)methylazo]methylene]ammonium

SMILES c1ccc(cc1)COc2c(cccc2OC)CN=NC(=[NH2+])N

Canonical_SMILES COc1cccc(c1OCc1ccccc1)C/N=NC(=[NH2])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/h2-9H,10-11H2,1H3,(H3,17,18)/p+1/fC16H19N4O2/h17-18H2/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/h2-9H,10-11,17-18H2,1H3/b20-19+

AuxInfo 1/1/N:14,1,2,3,4,5,6,7,8,15,16,9,10,11,12,13,19,20,18,17,21,22/E:(3,4)(6,7)(17,18)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;;;s10;s9;s13;s15w17;s13;d13;s11s14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s19;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2566,5.8906,0;-.8675,1.5027,0;.8675,1.5027,0;3.2595,4.8906,0;2.392,6.3931,0;0,2.0104,0;2.389,4.388,0;1.5215,5.8905,0;1.5155,4.8854,0;4.1269,2.3931,0;-.2106,5.8956,0;2.3919,3.388,0;0,3.0104,0;3.2624,1.8905,0;2.3949,2.388,0;4.9944,1.8956,0;4.124,3.3931,0;.6569,6.3931,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.6896,6.1406,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6929,4.6412,0;2.3927,6.8931,0;.0382,5.4619,0;-.4593,6.3294,0;-.6443,5.6469,0;2.8919,3.3895,0;1.8919,3.3865,0;-.5,3.0104,0;.5,3.0104,0;4.9959,1.3957,0;5.4267,2.1469,0;4.5562,3.6444,0;3.6902,3.6418,0;

Duplicates CHEMBL100549_p0_t1;CHEMBL100549_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100549_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100549_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100549_p0_t1.sdf

Formula	C₁₆H₁₉N₄O₂
MW	299.35
InChIKey	AUMMAGLHWIHCIF-KVINFAEMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	4.1341
PSA	95.22
MR	85.8028
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.84203
PM7_Total_Energy_ev	-3547.78875
PM7_Electronic_Energy_ev	-27544.94413
PM7_Dipole_Debye	7.4592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.729
PM7_LUMO_Energy_ev	-5.387
PM7_COSMO_Area_square_ang	306.11
PM7_COSMO_Volue_cubic_ang	366.6
PM7_Electron_Affinity_ev	5.387
PM7_Ionization_Energy_ev	11.729
PM7_Energy_Gap_ev	6.342
PM7_Global_Hardness_ev	3.171
PM7_Global_Softness_ev	0.315357931251971
PM7_Chemical_Potential_ev	-8.558
PM7_Electronigativity_ev	8.558
PM7_Back_Donation_Energy_ev	-0.79275
PM7_Electrophilicity_ev	11.54830715862504
OPENEYE_Name	[amino-[(~{E})-(2-benzyloxy-3-methoxy-phenyl)methylazo]methylene]ammonium
SMILES	c1ccc(cc1)COc2c(cccc2OC)CN=NC(=[NH2+])N
Canonical_SMILES	COc1cccc(c1OCc1ccccc1)C/N=NC(=[NH2])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/h2-9H,10-11H2,1H3,(H3,17,18)/p+1/fC16H19N4O2/h17-18H2/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/h2-9H,10-11,17-18H2,1H3/b20-19+
AuxInfo	1/1/N:14,1,2,3,4,5,6,7,8,15,16,9,10,11,12,13,19,20,18,17,21,22/E:(3,4)(6,7)(17,18)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;;;s10;s9;s13;s15w17;s13;d13;s11s14;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s16;s19;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2566,5.8906,0;-.8675,1.5027,0;.8675,1.5027,0;3.2595,4.8906,0;2.392,6.3931,0;0,2.0104,0;2.389,4.388,0;1.5215,5.8905,0;1.5155,4.8854,0;4.1269,2.3931,0;-.2106,5.8956,0;2.3919,3.388,0;0,3.0104,0;3.2624,1.8905,0;2.3949,2.388,0;4.9944,1.8956,0;4.124,3.3931,0;.6569,6.3931,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.6896,6.1406,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.6929,4.6412,0;2.3927,6.8931,0;.0382,5.4619,0;-.4593,6.3294,0;-.6443,5.6469,0;2.8919,3.3895,0;1.8919,3.3865,0;-.5,3.0104,0;.5,3.0104,0;4.9959,1.3957,0;5.4267,2.1469,0;4.5562,3.6444,0;3.6902,3.6418,0;
Duplicates	CHEMBL100549_p0_t1;CHEMBL100549_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100549_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100549_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100549_p0_t1.sdf