CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48292_p7 (13930)

Formula C₁₁H₁₄N₃O

MW 204.25

InChIKey WKZLNEWVIAGNAW-PAHLFXSCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP 0.7515

PSA 86.52

MR 60.1317

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.95105

PM7_Total_Energy_ev -2387.38584

PM7_Electronic_Energy_ev -14565.75973

PM7_Dipole_Debye 21.14231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.567

PM7_LUMO_Energy_ev -3.904

PM7_COSMO_Area_square_ang 240.65

PM7_COSMO_Volue_cubic_ang 248.24

PM7_Electron_Affinity_ev 3.904

PM7_Ionization_Energy_ev 11.567

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -7.7355

PM7_Electronigativity_ev 7.7355

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 7.808685925877594

OPENEYE_Name 2-(5-carbamoyl-1~{H}-indol-3-yl)ethylammonium

SMILES c1cc2c(cc1C(=O)N)c(c[nH]2)CC[NH3+]

Canonical_SMILES [NH3+]CCc1c[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)/p+1/fC11H14N3O/h12H,13H2/q+1

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)/p+1

AuxInfo 1/1/N:1,2,10,11,3,4,6,7,5,8,9,14,13,12,15/F:m/rA:29nCCCCCCCCCCCNNN+OHHHHHHHHHHHHHH/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;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;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;-.4305,-1.7506,0;-1.2965,-1.7519,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7752,-3.6413,0;

Duplicates ChEBI48292_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48292_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48292_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48292_p7.sdf

Formula	C₁₁H₁₄N₃O
MW	204.25
InChIKey	WKZLNEWVIAGNAW-PAHLFXSCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	0.7515
PSA	86.52
MR	60.1317
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.95105
PM7_Total_Energy_ev	-2387.38584
PM7_Electronic_Energy_ev	-14565.75973
PM7_Dipole_Debye	21.14231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.567
PM7_LUMO_Energy_ev	-3.904
PM7_COSMO_Area_square_ang	240.65
PM7_COSMO_Volue_cubic_ang	248.24
PM7_Electron_Affinity_ev	3.904
PM7_Ionization_Energy_ev	11.567
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-7.7355
PM7_Electronigativity_ev	7.7355
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	7.808685925877594
OPENEYE_Name	2-(5-carbamoyl-1~{H}-indol-3-yl)ethylammonium
SMILES	c1cc2c(cc1C(=O)N)c(c[nH]2)CC[NH3+]
Canonical_SMILES	[NH3+]CCc1c[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)/p+1/fC11H14N3O/h12H,13H2/q+1
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)/p+1
AuxInfo	1/1/N:1,2,10,11,3,4,6,7,5,8,9,14,13,12,15/F:m/rA:29nCCCCCCCCCCCNNN+OHHHHHHHHHHHHHH/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;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;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;-.4305,-1.7506,0;-1.2965,-1.7519,0;4.0962,-3.0112,0;3.1452,-3.3202,0;3.7752,-3.6413,0;
Duplicates	ChEBI48292_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48292_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48292_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48292_p7.sdf