CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193833_p0 (107156)

Formula C₁₄H₁₇N₃O₂

MW 259.31

InChIKey NKOBWHOGNBPTDO-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 2.3491

PSA 80.14

MR 76.4428

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.89198

PM7_Total_Energy_ev -3098.02539

PM7_Electronic_Energy_ev -21022.00693

PM7_Dipole_Debye 7.7572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.634

PM7_LUMO_Energy_ev -0.417

PM7_COSMO_Area_square_ang 289.45

PM7_COSMO_Volue_cubic_ang 313.26

PM7_Electron_Affinity_ev 0.417

PM7_Ionization_Energy_ev 8.634

PM7_Energy_Gap_ev 8.217

PM7_Global_Hardness_ev 4.1085

PM7_Global_Softness_ev 0.24339783375927954

PM7_Chemical_Potential_ev -4.5255

PM7_Electronigativity_ev 4.5255

PM7_Back_Donation_Energy_ev -1.027125

PM7_Electrophilicity_ev 2.492412102957284

OPENEYE_Name (4~{R})-4-[[3-(2-aminoethyl)-1~{H}-indol-5-yl]methyl]oxazolidin-2-one

SMILES c1cc2c(cc1CC3COC(=O)N3)c(c[nH]2)CCN

Canonical_SMILES NCCc1c[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)/f/h17H

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)/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:36cCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/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;/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;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;-2.5395,-.0313,0;3.2861,-3.5373,0;4.1098,-3.2697,0;

Duplicates ChEBI193833_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193833_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193833_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193833_p0.sdf

Formula	C₁₄H₁₇N₃O₂
MW	259.31
InChIKey	NKOBWHOGNBPTDO-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	2.3491
PSA	80.14
MR	76.4428
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.89198
PM7_Total_Energy_ev	-3098.02539
PM7_Electronic_Energy_ev	-21022.00693
PM7_Dipole_Debye	7.7572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.634
PM7_LUMO_Energy_ev	-0.417
PM7_COSMO_Area_square_ang	289.45
PM7_COSMO_Volue_cubic_ang	313.26
PM7_Electron_Affinity_ev	0.417
PM7_Ionization_Energy_ev	8.634
PM7_Energy_Gap_ev	8.217
PM7_Global_Hardness_ev	4.1085
PM7_Global_Softness_ev	0.24339783375927954
PM7_Chemical_Potential_ev	-4.5255
PM7_Electronigativity_ev	4.5255
PM7_Back_Donation_Energy_ev	-1.027125
PM7_Electrophilicity_ev	2.492412102957284
OPENEYE_Name	(4~{R})-4-[[3-(2-aminoethyl)-1~{H}-indol-5-yl]methyl]oxazolidin-2-one
SMILES	c1cc2c(cc1CC3COC(=O)N3)c(c[nH]2)CCN
Canonical_SMILES	NCCc1c[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)/f/h17H
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)/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:36cCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/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;/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;2.5272,-1.4181,0;3.4783,-1.1091,0;2.8362,-2.3691,0;3.7873,-2.0602,0;2.8483,1.7924,0;-2.5395,-.0313,0;3.2861,-3.5373,0;4.1098,-3.2697,0;
Duplicates	ChEBI193833_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193833_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193833_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193833_p0.sdf