CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184197_s0_t1 (98926)

Formula C₁₆H₁₅N₂O₄

MW 299.31

InChIKey AUOOMXDMBHRLSI-UQKKMEFVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 4.1048

PSA 95.15

MR 85.63

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.71625

PM7_Total_Energy_ev -3720.71415

PM7_Electronic_Energy_ev -24926.20378

PM7_Dipole_Debye 18.45211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.467

PM7_LUMO_Energy_ev 1.79

PM7_COSMO_Area_square_ang 318.02

PM7_COSMO_Volue_cubic_ang 348.79

PM7_Electron_Affinity_ev -1.79

PM7_Ionization_Energy_ev 5.467

PM7_Energy_Gap_ev 7.257

PM7_Global_Hardness_ev 3.6285

PM7_Global_Softness_ev 0.27559597629874605

PM7_Chemical_Potential_ev -1.8385

PM7_Electronigativity_ev 1.8385

PM7_Back_Donation_Energy_ev -0.907125

PM7_Electrophilicity_ev 0.4657685338294061

OPENEYE_Name 5-nitro-2-[[(2~{R})-2-phenylpropyl]amino]benzoate

SMILES c1ccc(cc1)C(C)CNc2ccc(cc2C(=O)[O-])N(=O)=O

Canonical_SMILES OC(=O)c1cc(ccc1NC[C@@H](c1ccccc1)C)N(=O)=O

InChI 1/C16H16N2O4/c1-11(12-5-3-2-4-6-12)10-17-15-8-7-13(18(21)22)9-14(15)16(19)20/h2-9,11,17H,10H2,1H3,(H,19,20)/p-1/fC16H15N2O4/q-1

InChI_3D 1S/C16H16N2O4/c1-11(12-5-3-2-4-6-12)10-17-15-8-7-13(18(21)22)9-14(15)16(19)20/h2-9,11,17H,10H2,1H3,(H,19,20)/t11-/m0/s1

AuxInfo 1/1/N:14,1,2,3,4,5,7,6,8,15,16,10,12,9,11,13,17,18,20,22,19,21/E:(3,4)(5,6)(19,20)(21,22)/F:m/E:m/CRV:18.5/rA:37cCCCCCCCCCCCCCCCCNNOOOO-HHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;s9;;;s10s14s15;s11s15;s12;d18;d13;d18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9975,5.491,0;2.5001,6.3616,0;4.0026,5.4941,0;3.5,4.6235,0;0,2.0104,0;2.5,4.6264,0;3.5052,6.3675,0;3.9988,3.7568,0;-1,3.7604,0;1,3.7604,0;0,3.7604,0;2,3.7604,0;4.0052,7.2335,0;3.5052,8.0995,0;3.4975,2.8915,0;5.0052,7.2335,0;4.9988,3.7553,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4975,5.4903,0;2.2488,6.7938,0;4.5026,5.4926,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;1,3.2604,0;1,4.2604,0;0,4.2604,0;2.25,3.3274,0;

Duplicates ChEBI184197_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184197_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184197_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184197_s0_t1.sdf

Formula	C₁₆H₁₅N₂O₄
MW	299.31
InChIKey	AUOOMXDMBHRLSI-UQKKMEFVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	4.1048
PSA	95.15
MR	85.63
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.71625
PM7_Total_Energy_ev	-3720.71415
PM7_Electronic_Energy_ev	-24926.20378
PM7_Dipole_Debye	18.45211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.467
PM7_LUMO_Energy_ev	1.79
PM7_COSMO_Area_square_ang	318.02
PM7_COSMO_Volue_cubic_ang	348.79
PM7_Electron_Affinity_ev	-1.79
PM7_Ionization_Energy_ev	5.467
PM7_Energy_Gap_ev	7.257
PM7_Global_Hardness_ev	3.6285
PM7_Global_Softness_ev	0.27559597629874605
PM7_Chemical_Potential_ev	-1.8385
PM7_Electronigativity_ev	1.8385
PM7_Back_Donation_Energy_ev	-0.907125
PM7_Electrophilicity_ev	0.4657685338294061
OPENEYE_Name	5-nitro-2-[[(2~{R})-2-phenylpropyl]amino]benzoate
SMILES	c1ccc(cc1)C(C)CNc2ccc(cc2C(=O)[O-])N(=O)=O
Canonical_SMILES	OC(=O)c1cc(ccc1NC[C@@H](c1ccccc1)C)N(=O)=O
InChI	1/C16H16N2O4/c1-11(12-5-3-2-4-6-12)10-17-15-8-7-13(18(21)22)9-14(15)16(19)20/h2-9,11,17H,10H2,1H3,(H,19,20)/p-1/fC16H15N2O4/q-1
InChI_3D	1S/C16H16N2O4/c1-11(12-5-3-2-4-6-12)10-17-15-8-7-13(18(21)22)9-14(15)16(19)20/h2-9,11,17H,10H2,1H3,(H,19,20)/t11-/m0/s1
AuxInfo	1/1/N:14,1,2,3,4,5,7,6,8,15,16,10,12,9,11,13,17,18,20,22,19,21/E:(3,4)(5,6)(19,20)(21,22)/F:m/E:m/CRV:18.5/rA:37cCCCCCCCCCCCCCCCCNNOOOO-HHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;s9;;;s10s14s15;s11s15;s12;d18;d13;d18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.9975,5.491,0;2.5001,6.3616,0;4.0026,5.4941,0;3.5,4.6235,0;0,2.0104,0;2.5,4.6264,0;3.5052,6.3675,0;3.9988,3.7568,0;-1,3.7604,0;1,3.7604,0;0,3.7604,0;2,3.7604,0;4.0052,7.2335,0;3.5052,8.0995,0;3.4975,2.8915,0;5.0052,7.2335,0;4.9988,3.7553,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4975,5.4903,0;2.2488,6.7938,0;4.5026,5.4926,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;1,3.2604,0;1,4.2604,0;0,4.2604,0;2.25,3.3274,0;
Duplicates	ChEBI184197_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184197_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184197_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184197_s0_t1.sdf