CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48292_p0 (13929)

Formula C₁₁H₁₃N₃O

MW 203.24

InChIKey WKZLNEWVIAGNAW-DLGLGFIGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP 2.1686

PSA 84.9

MR 58.874

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.30859

PM7_Total_Energy_ev -2380.47774

PM7_Electronic_Energy_ev -14296.03607

PM7_Dipole_Debye 6.40246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.719

PM7_LUMO_Energy_ev -0.529

PM7_COSMO_Area_square_ang 237.27

PM7_COSMO_Volue_cubic_ang 246.94

PM7_Electron_Affinity_ev 0.529

PM7_Ionization_Energy_ev 8.719

PM7_Energy_Gap_ev 8.19

PM7_Global_Hardness_ev 4.095

PM7_Global_Softness_ev 0.2442002442002442

PM7_Chemical_Potential_ev -4.624

PM7_Electronigativity_ev 4.624

PM7_Back_Donation_Energy_ev -1.02375

PM7_Electrophilicity_ev 2.6106686202686205

OPENEYE_Name 3-(2-aminoethyl)-1~{H}-indole-5-carboxamide

SMILES c1cc2c(cc1C(=O)N)c(c[nH]2)CCN

Canonical_SMILES NCCc1c[nH]c2c1cc(cc2)C(=O)N

InChI 1/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)/f/h13H2

InChI_3D 1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)

AuxInfo 1/1/N:1,2,10,11,3,4,6,7,5,8,9,14,13,12,15/F:m/rA:28nCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;s6;s7;s10;s4s8;s9;s11;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s14;s14;/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;-.8653,-.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;-.8639,-1.5013,0;3.6207,-3.1657,0;-1.732,-.0025,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;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;-.4305,-1.7506,0;-1.2965,-1.7519,0;3.2861,-3.5373,0;4.1098,-3.2697,0;

Duplicates ChEBI48292_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48292_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48292_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48292_p0.sdf

Formula	C₁₁H₁₃N₃O
MW	203.24
InChIKey	WKZLNEWVIAGNAW-DLGLGFIGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	2.1686
PSA	84.9
MR	58.874
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.30859
PM7_Total_Energy_ev	-2380.47774
PM7_Electronic_Energy_ev	-14296.03607
PM7_Dipole_Debye	6.40246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.719
PM7_LUMO_Energy_ev	-0.529
PM7_COSMO_Area_square_ang	237.27
PM7_COSMO_Volue_cubic_ang	246.94
PM7_Electron_Affinity_ev	0.529
PM7_Ionization_Energy_ev	8.719
PM7_Energy_Gap_ev	8.19
PM7_Global_Hardness_ev	4.095
PM7_Global_Softness_ev	0.2442002442002442
PM7_Chemical_Potential_ev	-4.624
PM7_Electronigativity_ev	4.624
PM7_Back_Donation_Energy_ev	-1.02375
PM7_Electrophilicity_ev	2.6106686202686205
OPENEYE_Name	3-(2-aminoethyl)-1~{H}-indole-5-carboxamide
SMILES	c1cc2c(cc1C(=O)N)c(c[nH]2)CCN
Canonical_SMILES	NCCc1c[nH]c2c1cc(cc2)C(=O)N
InChI	1/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)/f/h13H2
InChI_3D	1S/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)
AuxInfo	1/1/N:1,2,10,11,3,4,6,7,5,8,9,14,13,12,15/F:m/rA:28nCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;;;s3;s1d3;d4s5;s2d5;s6;s7;s10;s4s8;s9;s11;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s13;s13;s14;s14;/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;-.8653,-.5013,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;-.8639,-1.5013,0;3.6207,-3.1657,0;-1.732,-.0025,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;3.7858,.5023,0;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;-.4305,-1.7506,0;-1.2965,-1.7519,0;3.2861,-3.5373,0;4.1098,-3.2697,0;
Duplicates	ChEBI48292_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48292_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48292_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48292_p0.sdf