CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192534 (106092)

Formula C₁₂H₁₂N₃O₃

MW 246.25

InChIKey NWLXJVDJMARXSP-GRWXTGIZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.41

logP 1.9231

PSA 108.21

MR 65.5556

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.78344

PM7_Total_Energy_ev -3082.60598

PM7_Electronic_Energy_ev -19655.98315

PM7_Dipole_Debye 15.0763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.966

PM7_LUMO_Energy_ev 2.415

PM7_COSMO_Area_square_ang 254.66

PM7_COSMO_Volue_cubic_ang 280.34

PM7_Electron_Affinity_ev -2.415

PM7_Ionization_Energy_ev 4.966

PM7_Energy_Gap_ev 7.381

PM7_Global_Hardness_ev 3.6905

PM7_Global_Softness_ev 0.27096599376778213

PM7_Chemical_Potential_ev -1.2755

PM7_Electronigativity_ev 1.2755

PM7_Back_Donation_Energy_ev -0.922625

PM7_Electrophilicity_ev 0.2204173215011516

OPENEYE_Name (2~{S})-3-(1~{H}-indol-3-yl)-2-ureido-propanoate

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])NC(=O)N

Canonical_SMILES NC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2

InChI 1/C12H13N3O3/c13-12(18)15-10(11(16)17)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H,16,17)(H3,13,15,18)/p-1/fC12H12N3O3/h15H,13H2/q-1

InChI_3D 1S/C12H13N3O3/c13-12(18)15-10(11(16)17)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H,16,17)(H3,13,15,18)/t10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,11,5,7,6,8,12,9,10,14,13,15,16,17,18/E:(16,17)/F:m/E:m/rA:30cCCCCCCCCCCCCNNNO-OOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s7;s9s11;s5s8;s10;s10s12;s9;d9;d10;s1;s2;s3;s4;s5;s11;s11;s12;s13;s14;s14;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.6207,-3.1657,0;1.6176,-1.8544,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;.6665,-2.1634,0;2.3607,-2.5236,0;4.5988,-3.3737,0;2.9515,-3.9088,0;1.8255,-.8763,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;.2949,-1.8288,0;.5625,-2.6525,0;2.2567,-3.0127,0;

Duplicates ChEBI192534

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192534.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192534.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192534.sdf

Formula	C₁₂H₁₂N₃O₃
MW	246.25
InChIKey	NWLXJVDJMARXSP-GRWXTGIZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.41
logP	1.9231
PSA	108.21
MR	65.5556
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.78344
PM7_Total_Energy_ev	-3082.60598
PM7_Electronic_Energy_ev	-19655.98315
PM7_Dipole_Debye	15.0763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.966
PM7_LUMO_Energy_ev	2.415
PM7_COSMO_Area_square_ang	254.66
PM7_COSMO_Volue_cubic_ang	280.34
PM7_Electron_Affinity_ev	-2.415
PM7_Ionization_Energy_ev	4.966
PM7_Energy_Gap_ev	7.381
PM7_Global_Hardness_ev	3.6905
PM7_Global_Softness_ev	0.27096599376778213
PM7_Chemical_Potential_ev	-1.2755
PM7_Electronigativity_ev	1.2755
PM7_Back_Donation_Energy_ev	-0.922625
PM7_Electrophilicity_ev	0.2204173215011516
OPENEYE_Name	(2~{S})-3-(1~{H}-indol-3-yl)-2-ureido-propanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)[O-])NC(=O)N
Canonical_SMILES	NC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
InChI	1/C12H13N3O3/c13-12(18)15-10(11(16)17)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H,16,17)(H3,13,15,18)/p-1/fC12H12N3O3/h15H,13H2/q-1
InChI_3D	1S/C12H13N3O3/c13-12(18)15-10(11(16)17)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H,16,17)(H3,13,15,18)/t10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,11,5,7,6,8,12,9,10,14,13,15,16,17,18/E:(16,17)/F:m/E:m/rA:30cCCCCCCCCCCCCNNNO-OOHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;s7;s9s11;s5s8;s10;s10s12;s9;d9;d10;s1;s2;s3;s4;s5;s11;s11;s12;s13;s14;s14;s15;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.6207,-3.1657,0;1.6176,-1.8544,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;.6665,-2.1634,0;2.3607,-2.5236,0;4.5988,-3.3737,0;2.9515,-3.9088,0;1.8255,-.8763,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8483,1.7924,0;.2949,-1.8288,0;.5625,-2.6525,0;2.2567,-3.0127,0;
Duplicates	ChEBI192534
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192534.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192534.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192534.sdf