CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105782_s0_p0_t1 (6018)

Formula C₁₈H₂₂N₃O₄

MW 344.39

InChIKey OERUPTYNADMLHW-ZAHIVUGENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.7024

PSA 106.66

MR 96.2803

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.22627

PM7_Total_Energy_ev -4240.43336

PM7_Electronic_Energy_ev -31867.00001

PM7_Dipole_Debye 8.0851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.722

PM7_LUMO_Energy_ev -4.508

PM7_COSMO_Area_square_ang 376.2

PM7_COSMO_Volue_cubic_ang 405.44

PM7_Electron_Affinity_ev 4.508

PM7_Ionization_Energy_ev 11.722

PM7_Energy_Gap_ev 7.214

PM7_Global_Hardness_ev 3.607

PM7_Global_Softness_ev 0.2772387025228722

PM7_Chemical_Potential_ev -8.115

PM7_Electronigativity_ev 8.115

PM7_Back_Donation_Energy_ev -0.90175

PM7_Electrophilicity_ev 9.128531327973386

OPENEYE_Name (~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(3,4,5-trimethoxyphenyl)ammonium

SMILES c1cc(ccc1C(=O)NC(=[NH+]c2cc(c(c(c2)OC)OC)OC)N)C

Canonical_SMILES COc1cc(/[NH]=C(/NC(=O)c2ccc(cc2)C)N)cc(c1OC)OC

InChI 1/C18H21N3O4/c1-11-5-7-12(8-6-11)17(22)21-18(19)20-13-9-14(23-2)16(25-4)15(10-13)24-3/h5-10H,1-4H3,(H3,19,20,21,22)/p+1/fC18H22N3O4/h20-21H,19H2/q+1

InChI_3D 1S/C18H22N3O4/c1-11-5-7-12(8-6-11)17(22)21-18(19)20-13-9-14(23-2)16(25-4)15(10-13)24-3/h5-10,20H,19H2,1-4H3,(H,21,22)/b20-18+

AuxInfo 1/1/N:15,16,17,18,3,4,1,2,5,6,8,7,9,10,11,12,13,14,19,21,20,22,23,24,25/E:(2,3)(5,6)(7,8)(9,10)(14,15)(23,24)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s6;s5;d6;d10s11;s7;;s8;;;;s14;s13s14;s9w14;d13;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-5.2475,0;.8646,-5.2475,0;;0,2.0104,0;1.7321,-4.75,0;2.5996,-6.2527,0;.8646,-6.2527,0;1.7321,-6.7604,0;0,-1,0;.866,-2.5,0;0,3.0104,0;4.3316,-6.2476,0;-.8675,-6.2476,0;2.5981,-8.2604,0;0,-3,0;.866,-1.5,0;1.7321,-3,0;-.866,-1.5,0;3.467,-6.7501,0;-.0029,-6.7501,0;1.7321,-7.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,-4.9969,0;.4319,-4.9969,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;4.0803,-5.8153,0;4.5829,-6.6799,0;4.7639,-5.9963,0;-.6162,-5.8153,0;-1.1188,-6.6799,0;-1.2998,-5.9963,0;2.8481,-7.8274,0;2.3481,-8.6934,0;3.0311,-8.5104,0;-.433,-2.75,0;0,-3.5,0;1.299,-1.25,0;2.1651,-2.75,0;

Duplicates CHEMBL105782_s0_p0_t1;CHEMBL105782_s0_p7_t0;CHEMBL105782_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105782_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105782_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105782_s0_p0_t1.sdf

Formula	C₁₈H₂₂N₃O₄
MW	344.39
InChIKey	OERUPTYNADMLHW-ZAHIVUGENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.7024
PSA	106.66
MR	96.2803
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.22627
PM7_Total_Energy_ev	-4240.43336
PM7_Electronic_Energy_ev	-31867.00001
PM7_Dipole_Debye	8.0851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.722
PM7_LUMO_Energy_ev	-4.508
PM7_COSMO_Area_square_ang	376.2
PM7_COSMO_Volue_cubic_ang	405.44
PM7_Electron_Affinity_ev	4.508
PM7_Ionization_Energy_ev	11.722
PM7_Energy_Gap_ev	7.214
PM7_Global_Hardness_ev	3.607
PM7_Global_Softness_ev	0.2772387025228722
PM7_Chemical_Potential_ev	-8.115
PM7_Electronigativity_ev	8.115
PM7_Back_Donation_Energy_ev	-0.90175
PM7_Electrophilicity_ev	9.128531327973386
OPENEYE_Name	(~{E})-[amino-[(4-methylbenzoyl)amino]methylene]-(3,4,5-trimethoxyphenyl)ammonium
SMILES	c1cc(ccc1C(=O)NC(=[NH+]c2cc(c(c(c2)OC)OC)OC)N)C
Canonical_SMILES	COc1cc(/[NH]=C(/NC(=O)c2ccc(cc2)C)N)cc(c1OC)OC
InChI	1/C18H21N3O4/c1-11-5-7-12(8-6-11)17(22)21-18(19)20-13-9-14(23-2)16(25-4)15(10-13)24-3/h5-10H,1-4H3,(H3,19,20,21,22)/p+1/fC18H22N3O4/h20-21H,19H2/q+1
InChI_3D	1S/C18H22N3O4/c1-11-5-7-12(8-6-11)17(22)21-18(19)20-13-9-14(23-2)16(25-4)15(10-13)24-3/h5-10,20H,19H2,1-4H3,(H,21,22)/b20-18+
AuxInfo	1/1/N:15,16,17,18,3,4,1,2,5,6,8,7,9,10,11,12,13,14,19,21,20,22,23,24,25/E:(2,3)(5,6)(7,8)(9,10)(14,15)(23,24)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s6;s5;d6;d10s11;s7;;s8;;;;s14;s13s14;s9w14;d13;s10s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5996,-5.2475,0;.8646,-5.2475,0;;0,2.0104,0;1.7321,-4.75,0;2.5996,-6.2527,0;.8646,-6.2527,0;1.7321,-6.7604,0;0,-1,0;.866,-2.5,0;0,3.0104,0;4.3316,-6.2476,0;-.8675,-6.2476,0;2.5981,-8.2604,0;0,-3,0;.866,-1.5,0;1.7321,-3,0;-.866,-1.5,0;3.467,-6.7501,0;-.0029,-6.7501,0;1.7321,-7.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0322,-4.9969,0;.4319,-4.9969,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;4.0803,-5.8153,0;4.5829,-6.6799,0;4.7639,-5.9963,0;-.6162,-5.8153,0;-1.1188,-6.6799,0;-1.2998,-5.9963,0;2.8481,-7.8274,0;2.3481,-8.6934,0;3.0311,-8.5104,0;-.433,-2.75,0;0,-3.5,0;1.299,-1.25,0;2.1651,-2.75,0;
Duplicates	CHEMBL105782_s0_p0_t1;CHEMBL105782_s0_p7_t0;CHEMBL105782_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105782_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105782_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105782_s0_p0_t1.sdf