CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192794 (106329)

Formula C₁₃H₁₈N₃O

MW 232.3

InChIKey ANPPXRSQOVOACQ-FAXOWHJINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 0.8495

PSA 72.53

MR 69.4595

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.76199

PM7_Total_Energy_ev -2687.56936

PM7_Electronic_Energy_ev -19295.26768

PM7_Dipole_Debye 9.49038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.458

PM7_LUMO_Energy_ev -3.303

PM7_COSMO_Area_square_ang 245.8

PM7_COSMO_Volue_cubic_ang 293.49

PM7_Electron_Affinity_ev 3.303

PM7_Ionization_Energy_ev 11.458

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -7.3805

PM7_Electronigativity_ev 7.3805

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 6.679556131207848

OPENEYE_Name [3-[2-(1~{H}-indol-3-yl)ethylamino]-3-oxo-propyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CCNC(=O)CC[NH3+]

Canonical_SMILES [NH3+]CCC(=O)NCCc1c[nH]c2c1cccc2

InChI 1/C13H17N3O/c14-7-5-13(17)15-8-6-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-8,14H2,(H,15,17)/p+1/fC13H18N3O/h14-15H/q+1

InChI_3D 1S/C13H17N3O/c14-7-5-13(17)15-8-6-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-8,14H2,(H,15,17)/p+1

AuxInfo 1/1/N:1,2,3,4,11,10,13,12,5,7,6,8,9,16,15,14,17/F:m/rA:35nCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9;s10;s11;s5s8;s9s12;s13;d9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;/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;4.5988,-3.3737,0;3.0028,-1.2636,0;4.9078,-4.3247,0;3.3117,-2.2146,0;5.2168,-5.2758,0;2.6938,1.3169,0;3.6207,-3.1657,0;5.5258,-6.2269,0;5.268,-2.6306,0;-.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;5.3834,-4.1703,0;4.4323,-4.4792,0;3.7873,-2.0602,0;2.8362,-2.3691,0;5.6923,-5.1213,0;4.7413,-5.4303,0;2.8483,1.7924,0;3.2861,-3.5373,0;6.0013,-6.0724,0;5.0502,-6.3814,0;5.6802,-6.7024,0;

Duplicates ChEBI192794

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192794.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192794.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192794.sdf

Formula	C₁₃H₁₈N₃O
MW	232.3
InChIKey	ANPPXRSQOVOACQ-FAXOWHJINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	0.8495
PSA	72.53
MR	69.4595
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.76199
PM7_Total_Energy_ev	-2687.56936
PM7_Electronic_Energy_ev	-19295.26768
PM7_Dipole_Debye	9.49038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.458
PM7_LUMO_Energy_ev	-3.303
PM7_COSMO_Area_square_ang	245.8
PM7_COSMO_Volue_cubic_ang	293.49
PM7_Electron_Affinity_ev	3.303
PM7_Ionization_Energy_ev	11.458
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-7.3805
PM7_Electronigativity_ev	7.3805
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	6.679556131207848
OPENEYE_Name	[3-[2-(1~{H}-indol-3-yl)ethylamino]-3-oxo-propyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CCNC(=O)CC[NH3+]
Canonical_SMILES	[NH3+]CCC(=O)NCCc1c[nH]c2c1cccc2
InChI	1/C13H17N3O/c14-7-5-13(17)15-8-6-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-8,14H2,(H,15,17)/p+1/fC13H18N3O/h14-15H/q+1
InChI_3D	1S/C13H17N3O/c14-7-5-13(17)15-8-6-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-8,14H2,(H,15,17)/p+1
AuxInfo	1/1/N:1,2,3,4,11,10,13,12,5,7,6,8,9,16,15,14,17/F:m/rA:35nCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s7;s9;s10;s11;s5s8;s9s12;s13;d9;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s16;/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;4.5988,-3.3737,0;3.0028,-1.2636,0;4.9078,-4.3247,0;3.3117,-2.2146,0;5.2168,-5.2758,0;2.6938,1.3169,0;3.6207,-3.1657,0;5.5258,-6.2269,0;5.268,-2.6306,0;-.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;5.3834,-4.1703,0;4.4323,-4.4792,0;3.7873,-2.0602,0;2.8362,-2.3691,0;5.6923,-5.1213,0;4.7413,-5.4303,0;2.8483,1.7924,0;3.2861,-3.5373,0;6.0013,-6.0724,0;5.0502,-6.3814,0;5.6802,-6.7024,0;
Duplicates	ChEBI192794
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192794.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192794.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192794.sdf