CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184197_s0_t0 (98925)

Formula C₁₆H₁₆N₂O₄

MW 300.31

InChIKey AUOOMXDMBHRLSI-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 3.9962

PSA 98.99

MR 84.0495

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.24307

PM7_Total_Energy_ev -3732.25732

PM7_Electronic_Energy_ev -25282.05495

PM7_Dipole_Debye 6.94107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 319.93

PM7_COSMO_Volue_cubic_ang 350.47

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 8.116

PM7_Global_Hardness_ev 4.058

PM7_Global_Softness_ev 0.2464268112370626

PM7_Chemical_Potential_ev -5.144

PM7_Electronigativity_ev 5.144

PM7_Back_Donation_Energy_ev -1.0145

PM7_Electrophilicity_ev 3.2603173977328734

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

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)/f/h19H

InChI_3D 1S/C16H17N2O4/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)(H,21,22)/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:14,1,2,3,4,5,7,6,8,15,16,10,12,9,11,13,17,18,22,20,19,21/E:(3,4)(5,6)(21,22)/CRV:18.5/rA:38cCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;s9;;;s10s14s15;s11s15;s12;s18;d13;d18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s17;s22;/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;5.2481,3.3219,0;

Duplicates ChEBI184197_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184197_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184197_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184197_s0_t0.sdf

Formula	C₁₆H₁₆N₂O₄
MW	300.31
InChIKey	AUOOMXDMBHRLSI-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	3.9962
PSA	98.99
MR	84.0495
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.24307
PM7_Total_Energy_ev	-3732.25732
PM7_Electronic_Energy_ev	-25282.05495
PM7_Dipole_Debye	6.94107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	319.93
PM7_COSMO_Volue_cubic_ang	350.47
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	8.116
PM7_Global_Hardness_ev	4.058
PM7_Global_Softness_ev	0.2464268112370626
PM7_Chemical_Potential_ev	-5.144
PM7_Electronigativity_ev	5.144
PM7_Back_Donation_Energy_ev	-1.0145
PM7_Electrophilicity_ev	3.2603173977328734
OPENEYE_Name	5-nitro-2-[[(2~{R})-2-phenylpropyl]amino]benzoic acid
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)/f/h19H
InChI_3D	1S/C16H17N2O4/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)(H,21,22)/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:14,1,2,3,4,5,7,6,8,15,16,10,12,9,11,13,17,18,22,20,19,21/E:(3,4)(5,6)(21,22)/CRV:18.5/rA:38cCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;s9;;;s10s14s15;s11s15;s12;s18;d13;d18;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;s17;s22;/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;5.2481,3.3219,0;
Duplicates	ChEBI184197_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184197_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184197_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184197_s0_t0.sdf