CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193833_p7 (107157)

Formula C₁₄H₁₈N₃O₂

MW 260.32

InChIKey NKOBWHOGNBPTDO-FOKQKNGENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 0.932

PSA 81.76

MR 77.7005

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.4973

PM7_Total_Energy_ev -3105.8333

PM7_Electronic_Energy_ev -22730.08077

PM7_Dipole_Debye 6.54798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.633

PM7_LUMO_Energy_ev -3.308

PM7_COSMO_Area_square_ang 263.31

PM7_COSMO_Volue_cubic_ang 311.06

PM7_Electron_Affinity_ev 3.308

PM7_Ionization_Energy_ev 11.633

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -7.4705

PM7_Electronigativity_ev 7.4705

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 6.703708138138138

OPENEYE_Name 2-[5-[[(4~{R})-2-oxooxazolidin-4-yl]methyl]-1~{H}-indol-3-yl]ethylammonium

SMILES c1cc2c(cc1CC3COC(=O)N3)c(c[nH]2)CC[NH3+]

Canonical_SMILES [NH3+]CCc1c[nH]c2c1cc(cc2)C[C@@H]1COC(=O)N1

InChI 1/C14H17N3O2/c15-4-3-10-7-16-13-2-1-9(6-12(10)13)5-11-8-19-14(18)17-11/h1-2,6-7,11,16H,3-5,8,15H2,(H,17,18)/p+1/fC14H18N3O2/h15,17H/q+1

InChI_3D 1S/C14H17N3O2/c15-4-3-10-7-16-13-2-1-9(6-12(10)13)5-11-8-19-14(18)17-11/h1-2,6-7,11,16H,3-5,8,15H2,(H,17,18)/p+1/t11-/m1/s1

AuxInfo 1/1/N:1,2,13,14,12,3,4,10,6,7,11,5,8,9,17,15,16,18,19/F:m/rA:37cCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;;s10;s6s11;s7;s13;s4s8;s9s11;s14;d9;s9s10;s1;s2;s3;s4;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;-3.7852,-.5693,0;-3.123,-2.0473,0;-2.3796,-1.3784,0;-.8653,-.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;-2.789,-.4646,0;3.6207,-3.1657,0;-4.455,.1732,0;-3.9921,-1.5522,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-2.7508,-2.3813,0;-3.4153,-2.453,0;-2.0855,-1.7828,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;-2.5395,-.0313,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7752,-3.6413,0;

Duplicates ChEBI193833_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193833_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193833_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193833_p7.sdf

Formula	C₁₄H₁₈N₃O₂
MW	260.32
InChIKey	NKOBWHOGNBPTDO-FOKQKNGENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	0.932
PSA	81.76
MR	77.7005
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.4973
PM7_Total_Energy_ev	-3105.8333
PM7_Electronic_Energy_ev	-22730.08077
PM7_Dipole_Debye	6.54798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.633
PM7_LUMO_Energy_ev	-3.308
PM7_COSMO_Area_square_ang	263.31
PM7_COSMO_Volue_cubic_ang	311.06
PM7_Electron_Affinity_ev	3.308
PM7_Ionization_Energy_ev	11.633
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-7.4705
PM7_Electronigativity_ev	7.4705
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	6.703708138138138
OPENEYE_Name	2-[5-[[(4~{R})-2-oxooxazolidin-4-yl]methyl]-1~{H}-indol-3-yl]ethylammonium
SMILES	c1cc2c(cc1CC3COC(=O)N3)c(c[nH]2)CC[NH3+]
Canonical_SMILES	[NH3+]CCc1c[nH]c2c1cc(cc2)C[C@@H]1COC(=O)N1
InChI	1/C14H17N3O2/c15-4-3-10-7-16-13-2-1-9(6-12(10)13)5-11-8-19-14(18)17-11/h1-2,6-7,11,16H,3-5,8,15H2,(H,17,18)/p+1/fC14H18N3O2/h15,17H/q+1
InChI_3D	1S/C14H17N3O2/c15-4-3-10-7-16-13-2-1-9(6-12(10)13)5-11-8-19-14(18)17-11/h1-2,6-7,11,16H,3-5,8,15H2,(H,17,18)/p+1/t11-/m1/s1
AuxInfo	1/1/N:1,2,13,14,12,3,4,10,6,7,11,5,8,9,17,15,16,18,19/F:m/rA:37cCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;;;s10;s6s11;s7;s13;s4s8;s9s11;s14;d9;s9s10;s1;s2;s3;s4;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;3.2858,.5023,0;1.736,-.0012,0;;2.6938,-.3125,0;1.736,1.0058,0;-3.7852,-.5693,0;-3.123,-2.0473,0;-2.3796,-1.3784,0;-.8653,-.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;-2.789,-.4646,0;3.6207,-3.1657,0;-4.455,.1732,0;-3.9921,-1.5522,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;-2.7508,-2.3813,0;-3.4153,-2.453,0;-2.0855,-1.7828,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;-2.5395,-.0313,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7752,-3.6413,0;
Duplicates	ChEBI193833_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193833_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193833_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193833_p7.sdf