CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189483_p0_t1 (103690)

Formula C₁₉H₂₂N₃O₄

MW 356.4

InChIKey YJWNHRLZCSAASF-AZRQDREYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 5.0017

PSA 121.99

MR 102.463

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.86833

PM7_Total_Energy_ev -4359.71172

PM7_Electronic_Energy_ev -32517.81747

PM7_Dipole_Debye 12.88625

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.659

PM7_LUMO_Energy_ev -4.788

PM7_COSMO_Area_square_ang 388.82

PM7_COSMO_Volue_cubic_ang 429.55

PM7_Electron_Affinity_ev 4.788

PM7_Ionization_Energy_ev 12.659

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -8.7235

PM7_Electronigativity_ev 8.7235

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 9.66833340744505

OPENEYE_Name (~{Z})-[1-amino-2-(4-nitrophenyl)ethylidene]-(4-~{tert}-butylbenzoyl)oxy-ammonium

SMILES c1cc(ccc1C(=O)O[NH+]=C(Cc2ccc(cc2)N(=O)=O)N)C(C)(C)C

Canonical_SMILES N/C(=[NH]OC(=O)c1ccc(cc1)C(C)(C)C)/Cc1ccc(cc1)N(=O)=O

InChI 1/C19H21N3O4/c1-19(2,3)15-8-6-14(7-9-15)18(23)26-21-17(20)12-13-4-10-16(11-5-13)22(24)25/h4-11H,12H2,1-3H3,(H2,20,21)/p+1/fC19H22N3O4/h21H,20H2/q+1

InChI_3D 1S/C19H22N3O4/c1-19(2,3)15-8-6-14(7-9-15)18(23)26-21-17(20)12-13-4-10-16(11-5-13)22(24)25/h4-11,21H,12,20H2,1-3H3/b21-17-

AuxInfo 1/1/N:15,16,17,5,6,1,2,3,4,7,8,18,10,9,11,12,14,13,19,20,22,21,23,24,25,26/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(24,25)/F:m/E:m/CRV:22.5/rA:48nCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;s9;;;;;s10s14;s11s15s16s17;s14;s12;w14;d13;d21;d21;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s20;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4612,-1,0;4.3287,-2.5025,0;4.3317,-.4974,0;5.1992,-1.9999,0;;3.4641,-2,0;0,2.0104,0;5.2052,-.9948,0;0,-1,0;1.7321,-3,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;2.5981,-2.5,0;0,3.0104,0;1.7321,-4,0;6.0712,-.4948,0;.866,-2.5,0;-.866,-1.5,0;6.0712,.5052,0;6.9372,-.9948,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0278,-.7506,0;4.328,-3.0025,0;4.3303,.0026,0;5.6315,-2.2512,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;-1,2.5104,0;-1.5,3.0104,0;-1,3.5104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;2.8481,-2.933,0;2.3481,-2.067,0;2.1651,-4.25,0;1.299,-4.25,0;.433,-2.75,0;

Duplicates ChEBI189483_p0_t1;ChEBI189483_p7_t0;ChEBI189483_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189483_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189483_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189483_p0_t1.sdf

Formula	C₁₉H₂₂N₃O₄
MW	356.4
InChIKey	YJWNHRLZCSAASF-AZRQDREYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	5.0017
PSA	121.99
MR	102.463
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.86833
PM7_Total_Energy_ev	-4359.71172
PM7_Electronic_Energy_ev	-32517.81747
PM7_Dipole_Debye	12.88625
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.659
PM7_LUMO_Energy_ev	-4.788
PM7_COSMO_Area_square_ang	388.82
PM7_COSMO_Volue_cubic_ang	429.55
PM7_Electron_Affinity_ev	4.788
PM7_Ionization_Energy_ev	12.659
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-8.7235
PM7_Electronigativity_ev	8.7235
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	9.66833340744505
OPENEYE_Name	(~{Z})-[1-amino-2-(4-nitrophenyl)ethylidene]-(4-~{tert}-butylbenzoyl)oxy-ammonium
SMILES	c1cc(ccc1C(=O)O[NH+]=C(Cc2ccc(cc2)N(=O)=O)N)C(C)(C)C
Canonical_SMILES	N/C(=[NH]OC(=O)c1ccc(cc1)C(C)(C)C)/Cc1ccc(cc1)N(=O)=O
InChI	1/C19H21N3O4/c1-19(2,3)15-8-6-14(7-9-15)18(23)26-21-17(20)12-13-4-10-16(11-5-13)22(24)25/h4-11H,12H2,1-3H3,(H2,20,21)/p+1/fC19H22N3O4/h21H,20H2/q+1
InChI_3D	1S/C19H22N3O4/c1-19(2,3)15-8-6-14(7-9-15)18(23)26-21-17(20)12-13-4-10-16(11-5-13)22(24)25/h4-11,21H,12,20H2,1-3H3/b21-17-
AuxInfo	1/1/N:15,16,17,5,6,1,2,3,4,7,8,18,10,9,11,12,14,13,19,20,22,21,23,24,25,26/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(24,25)/F:m/E:m/CRV:22.5/rA:48nCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;s9;;;;;s10s14;s11s15s16s17;s14;s12;w14;d13;d21;d21;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s20;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4612,-1,0;4.3287,-2.5025,0;4.3317,-.4974,0;5.1992,-1.9999,0;;3.4641,-2,0;0,2.0104,0;5.2052,-.9948,0;0,-1,0;1.7321,-3,0;0,4.0104,0;-1,3.0104,0;1,3.0104,0;2.5981,-2.5,0;0,3.0104,0;1.7321,-4,0;6.0712,-.4948,0;.866,-2.5,0;-.866,-1.5,0;6.0712,.5052,0;6.9372,-.9948,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0278,-.7506,0;4.328,-3.0025,0;4.3303,.0026,0;5.6315,-2.2512,0;-.5,4.0104,0;.5,4.0104,0;0,4.5104,0;-1,2.5104,0;-1.5,3.0104,0;-1,3.5104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;2.8481,-2.933,0;2.3481,-2.067,0;2.1651,-4.25,0;1.299,-4.25,0;.433,-2.75,0;
Duplicates	ChEBI189483_p0_t1;ChEBI189483_p7_t0;ChEBI189483_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189483_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189483_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189483_p0_t1.sdf