CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189000_t0 (103275)

Formula C₁₇H₁₆N₄O₅

MW 356.34

InChIKey SLFUSGBNVYEJGY-OOUOYJAUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.55

logP 2.7861

PSA 150.95

MR 93.0348

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.79739

PM7_Total_Energy_ev -4523.17791

PM7_Electronic_Energy_ev -32748.07437

PM7_Dipole_Debye 10.1328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.501

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 366.81

PM7_COSMO_Volue_cubic_ang 400.77

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 9.501

PM7_Energy_Gap_ev 8.377

PM7_Global_Hardness_ev 4.1885

PM7_Global_Softness_ev 0.2387489554733198

PM7_Chemical_Potential_ev -5.3125

PM7_Electronigativity_ev 5.3125

PM7_Back_Donation_Energy_ev -1.047125

PM7_Electrophilicity_ev 3.3690648501850307

OPENEYE_Name (2~{S})-2-benzamido-~{N}-(4-nitrophenyl)butanediamide

SMILES c1ccc(cc1)C(=O)NC(C(=O)Nc2ccc(cc2)[N+](=O)[O-])CC(=O)N

Canonical_SMILES NC(=O)C[C@@H](C(=O)Nc1ccc(cc1)[N](=O)O)NC(=O)c1ccccc1

InChI 1/C17H16N4O5/c18-15(22)10-14(20-16(23)11-4-2-1-3-5-11)17(24)19-12-6-8-13(9-7-12)21(25)26/h1-9,14H,10H2,(H2,18,22)(H,19,24)(H,20,23)/f/h19-20H,18H2

InChI_3D 1S/C17H17N4O5/c18-15(22)10-14(20-16(23)11-4-2-1-3-5-11)17(24)19-12-6-8-13(9-7-12)21(25)26/h1-9,14H,10H2,(H2,18,22)(H,19,24)(H,20,23)(H,25,26)/t14-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,16,10,11,12,17,14,13,15,18,19,20,21,24,23,25,22,26/E:(2,3)(4,5)(6,7)(8,9)(25,26)/F:m/E:m/CRV:21.5/rA:42cCCCCCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;;s14;s15s16;s14;s11s15;s13s17;s12;s21;d13;d14;d15;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s18;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.8635,2.7769,0;-3.8635,4.5119,0;-4.8687,2.7769,0;-4.8687,4.5119,0;0,2.0104,0;-3.366,3.6444,0;-5.3764,3.6444,0;0,3.0104,0;-.866,6.5104,0;-1.866,4.5104,0;-.866,5.5104,0;-.866,4.5104,0;-1.7321,7.0104,0;-2.366,3.6444,0;-.866,3.5104,0;-6.3764,3.6444,0;-6.8764,2.7784,0;.866,3.5104,0;0,7.0104,0;-2.366,5.3764,0;-6.8764,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6129,2.3442,0;-3.6129,4.9445,0;-5.1174,2.3431,0;-5.1174,4.9456,0;-.366,5.5104,0;-1.366,5.5104,0;-.366,4.5104,0;-2.1651,6.7604,0;-1.7321,7.5104,0;-2.116,3.2114,0;-1.299,3.2604,0;

Duplicates ChEBI189000_t0;ChEBI189000_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189000_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189000_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189000_t0.sdf

Formula	C₁₇H₁₆N₄O₅
MW	356.34
InChIKey	SLFUSGBNVYEJGY-OOUOYJAUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.55
logP	2.7861
PSA	150.95
MR	93.0348
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.79739
PM7_Total_Energy_ev	-4523.17791
PM7_Electronic_Energy_ev	-32748.07437
PM7_Dipole_Debye	10.1328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.501
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	366.81
PM7_COSMO_Volue_cubic_ang	400.77
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	9.501
PM7_Energy_Gap_ev	8.377
PM7_Global_Hardness_ev	4.1885
PM7_Global_Softness_ev	0.2387489554733198
PM7_Chemical_Potential_ev	-5.3125
PM7_Electronigativity_ev	5.3125
PM7_Back_Donation_Energy_ev	-1.047125
PM7_Electrophilicity_ev	3.3690648501850307
OPENEYE_Name	(2~{S})-2-benzamido-~{N}-(4-nitrophenyl)butanediamide
SMILES	c1ccc(cc1)C(=O)NC(C(=O)Nc2ccc(cc2)[N+](=O)[O-])CC(=O)N
Canonical_SMILES	NC(=O)C[C@@H](C(=O)Nc1ccc(cc1)[N](=O)O)NC(=O)c1ccccc1
InChI	1/C17H16N4O5/c18-15(22)10-14(20-16(23)11-4-2-1-3-5-11)17(24)19-12-6-8-13(9-7-12)21(25)26/h1-9,14H,10H2,(H2,18,22)(H,19,24)(H,20,23)/f/h19-20H,18H2
InChI_3D	1S/C17H17N4O5/c18-15(22)10-14(20-16(23)11-4-2-1-3-5-11)17(24)19-12-6-8-13(9-7-12)21(25)26/h1-9,14H,10H2,(H2,18,22)(H,19,24)(H,20,23)(H,25,26)/t14-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,16,10,11,12,17,14,13,15,18,19,20,21,24,23,25,22,26/E:(2,3)(4,5)(6,7)(8,9)(25,26)/F:m/E:m/CRV:21.5/rA:42cCCCCCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;;s14;s15s16;s14;s11s15;s13s17;s12;s21;d13;d14;d15;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s18;s18;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.8635,2.7769,0;-3.8635,4.5119,0;-4.8687,2.7769,0;-4.8687,4.5119,0;0,2.0104,0;-3.366,3.6444,0;-5.3764,3.6444,0;0,3.0104,0;-.866,6.5104,0;-1.866,4.5104,0;-.866,5.5104,0;-.866,4.5104,0;-1.7321,7.0104,0;-2.366,3.6444,0;-.866,3.5104,0;-6.3764,3.6444,0;-6.8764,2.7784,0;.866,3.5104,0;0,7.0104,0;-2.366,5.3764,0;-6.8764,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6129,2.3442,0;-3.6129,4.9445,0;-5.1174,2.3431,0;-5.1174,4.9456,0;-.366,5.5104,0;-1.366,5.5104,0;-.366,4.5104,0;-2.1651,6.7604,0;-1.7321,7.5104,0;-2.116,3.2114,0;-1.299,3.2604,0;
Duplicates	ChEBI189000_t0;ChEBI189000_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189000_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189000_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189000_t0.sdf