CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100549_p0_t0 (566)

Formula C₁₆H₁₈N₄O₂

MW 298.34

InChIKey FUTHXZPXZNIIJM-LFNRWQDLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 3.2821

PSA 95.22

MR 86.4708

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.39099

PM7_Total_Energy_ev -3541.13267

PM7_Electronic_Energy_ev -25528.3549

PM7_Dipole_Debye 3.11652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.477

PM7_LUMO_Energy_ev -0.413

PM7_COSMO_Area_square_ang 331.49

PM7_COSMO_Volue_cubic_ang 366.15

PM7_Electron_Affinity_ev 0.413

PM7_Ionization_Energy_ev 8.477

PM7_Energy_Gap_ev 8.064

PM7_Global_Hardness_ev 4.032

PM7_Global_Softness_ev 0.24801587301587302

PM7_Chemical_Potential_ev -4.445

PM7_Electronigativity_ev 4.445

PM7_Back_Donation_Energy_ev -1.008

PM7_Electrophilicity_ev 2.4501519097222224

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

SMILES c1ccc(cc1)COc2c(cccc2OC)C=NN=C(N)N

Canonical_SMILES COc1cccc(c1OCc1ccccc1)/C=N/N=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)/f/h17-18H2

InChI_3D 1S/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)/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:40nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL100549_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100549_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100549_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100549_p0_t0.sdf

Formula	C₁₆H₁₈N₄O₂
MW	298.34
InChIKey	FUTHXZPXZNIIJM-LFNRWQDLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	3.2821
PSA	95.22
MR	86.4708
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.39099
PM7_Total_Energy_ev	-3541.13267
PM7_Electronic_Energy_ev	-25528.3549
PM7_Dipole_Debye	3.11652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.477
PM7_LUMO_Energy_ev	-0.413
PM7_COSMO_Area_square_ang	331.49
PM7_COSMO_Volue_cubic_ang	366.15
PM7_Electron_Affinity_ev	0.413
PM7_Ionization_Energy_ev	8.477
PM7_Energy_Gap_ev	8.064
PM7_Global_Hardness_ev	4.032
PM7_Global_Softness_ev	0.24801587301587302
PM7_Chemical_Potential_ev	-4.445
PM7_Electronigativity_ev	4.445
PM7_Back_Donation_Energy_ev	-1.008
PM7_Electrophilicity_ev	2.4501519097222224
OPENEYE_Name	2-[(~{E})-(2-benzyloxy-3-methoxy-phenyl)methyleneamino]guanidine
SMILES	c1ccc(cc1)COc2c(cccc2OC)C=NN=C(N)N
Canonical_SMILES	COc1cccc(c1OCc1ccccc1)/C=N/N=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)/f/h17-18H2
InChI_3D	1S/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)/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:40nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL100549_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100549_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100549_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100549_p0_t0.sdf