CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183835_p7 (98601)

Formula C₁₆H₁₇NO₃

MW 271.32

InChIKey KAFHLONDOVSENM-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 1.5032

PSA 74.17

MR 77.7379

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.98373

PM7_Total_Energy_ev -3265.56528

PM7_Electronic_Energy_ev -21248.02302

PM7_Dipole_Debye 12.27806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.303

PM7_LUMO_Energy_ev -0.568

PM7_COSMO_Area_square_ang 308.33

PM7_COSMO_Volue_cubic_ang 334.02

PM7_Electron_Affinity_ev 0.568

PM7_Ionization_Energy_ev 9.303

PM7_Energy_Gap_ev 8.735

PM7_Global_Hardness_ev 4.3675

PM7_Global_Softness_ev 0.2289639381797367

PM7_Chemical_Potential_ev -4.9355

PM7_Electronigativity_ev 4.9355

PM7_Back_Donation_Energy_ev -1.091875

PM7_Electrophilicity_ev 2.78868463079565

OPENEYE_Name (2~{S})-2-azaniumyl-3-(4-benzyloxyphenyl)propanoate

SMILES c1ccc(cc1)COc2ccc(cc2)CC(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)O)Cc1ccc(cc1)OCc1ccccc1

InChI 1/C16H17NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/f/h17H

InChI_3D 1S/C16H17NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/p+1/t15-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,14,15,10,11,12,16,13,17,18,19,20/E:(2,3)(4,5)(6,7)(8,9)(18,19)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCN+OO-OHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;s10;s11;s13s14;s16;d13;s13;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s17;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,4.5156,0;1.7425,6.0181,0;1.7395,4.013,0;.872,5.5155,0;2.6071,5.5156,0;0,2.0104,0;.866,4.5104,0;4.8391,5.6496,0;3.4731,6.0156,0;0,3.0104,0;4.3391,6.5156,0;5.2052,7.0156,0;4.3391,4.7835,0;5.8391,5.6496,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0434,4.2662,0;1.7432,6.5181,0;1.7409,3.513,0;.4397,5.7668,0;3.2231,6.4486,0;3.7231,5.5826,0;-.5,3.0104,0;.5,3.0104,0;4.0891,6.9486,0;4.9552,7.4486,0;5.4552,6.5826,0;5.6382,7.2656,0;

Duplicates ChEBI183835_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183835_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183835_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183835_p7.sdf

Formula	C₁₆H₁₇NO₃
MW	271.32
InChIKey	KAFHLONDOVSENM-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	1.5032
PSA	74.17
MR	77.7379
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.98373
PM7_Total_Energy_ev	-3265.56528
PM7_Electronic_Energy_ev	-21248.02302
PM7_Dipole_Debye	12.27806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.303
PM7_LUMO_Energy_ev	-0.568
PM7_COSMO_Area_square_ang	308.33
PM7_COSMO_Volue_cubic_ang	334.02
PM7_Electron_Affinity_ev	0.568
PM7_Ionization_Energy_ev	9.303
PM7_Energy_Gap_ev	8.735
PM7_Global_Hardness_ev	4.3675
PM7_Global_Softness_ev	0.2289639381797367
PM7_Chemical_Potential_ev	-4.9355
PM7_Electronigativity_ev	4.9355
PM7_Back_Donation_Energy_ev	-1.091875
PM7_Electrophilicity_ev	2.78868463079565
OPENEYE_Name	(2~{S})-2-azaniumyl-3-(4-benzyloxyphenyl)propanoate
SMILES	c1ccc(cc1)COc2ccc(cc2)CC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)Cc1ccc(cc1)OCc1ccccc1
InChI	1/C16H17NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/f/h17H
InChI_3D	1S/C16H17NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9,15H,10-11,17H2,(H,18,19)/p+1/t15-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,14,15,10,11,12,16,13,17,18,19,20/E:(2,3)(4,5)(6,7)(8,9)(18,19)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCN+OO-OHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;s10;s11;s13s14;s16;d13;s13;s12s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s17;s17;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.61,4.5156,0;1.7425,6.0181,0;1.7395,4.013,0;.872,5.5155,0;2.6071,5.5156,0;0,2.0104,0;.866,4.5104,0;4.8391,5.6496,0;3.4731,6.0156,0;0,3.0104,0;4.3391,6.5156,0;5.2052,7.0156,0;4.3391,4.7835,0;5.8391,5.6496,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0434,4.2662,0;1.7432,6.5181,0;1.7409,3.513,0;.4397,5.7668,0;3.2231,6.4486,0;3.7231,5.5826,0;-.5,3.0104,0;.5,3.0104,0;4.0891,6.9486,0;4.9552,7.4486,0;5.4552,6.5826,0;5.6382,7.2656,0;
Duplicates	ChEBI183835_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183835_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183835_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183835_p7.sdf