CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189483_p0_t0 (103689)

Formula C₁₉H₂₁N₃O₄

MW 355.39

InChIKey YJWNHRLZCSAASF-HPHMPNDVNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.28

logP 4.6789

PSA 114.34

MR 99.9194

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.21142

PM7_Total_Energy_ev -4352.91957

PM7_Electronic_Energy_ev -31744.0601

PM7_Dipole_Debye 7.45842

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.456

PM7_LUMO_Energy_ev -1.414

PM7_COSMO_Area_square_ang 388.23

PM7_COSMO_Volue_cubic_ang 430.65

PM7_Electron_Affinity_ev 1.414

PM7_Ionization_Energy_ev 9.456

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -5.435

PM7_Electronigativity_ev 5.435

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 3.673119248943049

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

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

Canonical_SMILES N/C(=NOC(=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)/f/h20H2

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/h4-11H,12H2,1-3H3,(H2,20,21)(H,24,25)

AuxInfo 1/1/N:15,16,17,5,6,1,2,3,4,7,8,18,10,9,11,12,14,13,19,21,20,22,24,23,25,26/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(24,25)/F:m/E:m/CRV:22.5/rA:47nCCCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;s9;;;;;s10s14;s11s15s16s17;w14;s14;s12;s22;d13;d22;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;s21;/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;.866,-2.5,0;1.7321,-4,0;6.0712,-.4948,0;6.0712,.5052,0;-.866,-1.5,0;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;

Duplicates ChEBI189483_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189483_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189483_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189483_p0_t0.sdf

Formula	C₁₉H₂₁N₃O₄
MW	355.39
InChIKey	YJWNHRLZCSAASF-HPHMPNDVNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.28
logP	4.6789
PSA	114.34
MR	99.9194
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.21142
PM7_Total_Energy_ev	-4352.91957
PM7_Electronic_Energy_ev	-31744.0601
PM7_Dipole_Debye	7.45842
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.456
PM7_LUMO_Energy_ev	-1.414
PM7_COSMO_Area_square_ang	388.23
PM7_COSMO_Volue_cubic_ang	430.65
PM7_Electron_Affinity_ev	1.414
PM7_Ionization_Energy_ev	9.456
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-5.435
PM7_Electronigativity_ev	5.435
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	3.673119248943049
OPENEYE_Name	[(~{Z})-[1-amino-2-(4-nitrophenyl)ethylidene]amino] 4-~{tert}-butylbenzoate
SMILES	c1cc(ccc1C(=O)ON=C(Cc2ccc(cc2)[N+](=O)[O-])N)C(C)(C)C
Canonical_SMILES	N/C(=NOC(=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)/f/h20H2
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/h4-11H,12H2,1-3H3,(H2,20,21)(H,24,25)
AuxInfo	1/1/N:15,16,17,5,6,1,2,3,4,7,8,18,10,9,11,12,14,13,19,21,20,22,24,23,25,26/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(24,25)/F:m/E:m/CRV:22.5/rA:47nCCCCCCCCCCCCCCCCCCCNNN+O-OOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;s7d8;s9;;;;;s10s14;s11s15s16s17;w14;s14;s12;s22;d13;d22;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;s21;/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;.866,-2.5,0;1.7321,-4,0;6.0712,-.4948,0;6.0712,.5052,0;-.866,-1.5,0;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;
Duplicates	ChEBI189483_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189483_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189483_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189483_p0_t0.sdf