CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15781_t1 (5171)

Formula C₉H₁₅N₃O₂

MW 197.24

InChIKey GPPYTCRVKHULJH-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.59

logP 0.1116

PSA 65.98

MR 51.7349

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.18325

PM7_Total_Energy_ev -2455.34642

PM7_Electronic_Energy_ev -15109.67853

PM7_Dipole_Debye 11.73465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 219.83

PM7_COSMO_Volue_cubic_ang 250.41

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 8.503

PM7_Global_Hardness_ev 4.2515

PM7_Global_Softness_ev 0.2352111019640127

PM7_Chemical_Potential_ev -4.7435

PM7_Electronigativity_ev 4.7435

PM7_Back_Donation_Energy_ev -1.062875

PM7_Electrophilicity_ev 2.6462180700929085

OPENEYE_Name (2~{S})-3-(1~{H}-imidazol-5-yl)-2-(trimethylammonio)propanoate

SMILES c1c([nH]cn1)CC(C(=O)[O-])[N+](C)(C)C

Canonical_SMILES OC(=O)[C@@H]([N+](C)(C)C)Cc1[nH]cnc1

InChI 1/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/f/h11H

InChI_3D 1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/p+1/t8-/m0/s1

AuxInfo 1/2/N:5,6,7,8,1,2,3,9,4,11,10,12,13,14/E:(1,2,3)(13,14)/F:m/E:m/CRV:12+1,14-1/rA:29cCCCCCCCCCNNN+OO-HHHHHHHHHHHHHHH/rB:;d1;;;;;s3;s4s8;s2s3;s1d2;s5s6s7s9;d4;s4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s10;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9002,2.5204,0;-2.8262,-.3332,0;-1.5663,.3094,0;-3.4687,.9267,0;-1.2577,1.2606,0;-2.2089,1.5692,0;.5007,1.5426,0;1.0014,0,0;-2.5175,.618,0;-2.5696,3.2633,0;-.9221,2.7287,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.3017,-.1788,0;-2.3506,-.4875,0;-2.9805,-.8087,0;-1.7207,-.1662,0;-1.412,.785,0;-1.0907,.155,0;-3.3144,1.4023,0;-3.623,.4511,0;-3.9443,1.081,0;-1.412,.785,0;-1.1034,1.7361,0;-2.6844,1.7235,0;.4999,2.0426,0;

Duplicates ChEBI15781_t1;ChEBI67049_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15781_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15781_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15781_t1.sdf

Formula	C₉H₁₅N₃O₂
MW	197.24
InChIKey	GPPYTCRVKHULJH-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.59
logP	0.1116
PSA	65.98
MR	51.7349
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.18325
PM7_Total_Energy_ev	-2455.34642
PM7_Electronic_Energy_ev	-15109.67853
PM7_Dipole_Debye	11.73465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	219.83
PM7_COSMO_Volue_cubic_ang	250.41
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	8.503
PM7_Global_Hardness_ev	4.2515
PM7_Global_Softness_ev	0.2352111019640127
PM7_Chemical_Potential_ev	-4.7435
PM7_Electronigativity_ev	4.7435
PM7_Back_Donation_Energy_ev	-1.062875
PM7_Electrophilicity_ev	2.6462180700929085
OPENEYE_Name	(2~{S})-3-(1~{H}-imidazol-5-yl)-2-(trimethylammonio)propanoate
SMILES	c1c([nH]cn1)CC(C(=O)[O-])[N+](C)(C)C
Canonical_SMILES	OC(=O)[C@@H]([N+](C)(C)C)Cc1[nH]cnc1
InChI	1/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/f/h11H
InChI_3D	1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/p+1/t8-/m0/s1
AuxInfo	1/2/N:5,6,7,8,1,2,3,9,4,11,10,12,13,14/E:(1,2,3)(13,14)/F:m/E:m/CRV:12+1,14-1/rA:29cCCCCCCCCCNNN+OO-HHHHHHHHHHHHHHH/rB:;d1;;;;;s3;s4s8;s2s3;s1d2;s5s6s7s9;d4;s4;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s10;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.9002,2.5204,0;-2.8262,-.3332,0;-1.5663,.3094,0;-3.4687,.9267,0;-1.2577,1.2606,0;-2.2089,1.5692,0;.5007,1.5426,0;1.0014,0,0;-2.5175,.618,0;-2.5696,3.2633,0;-.9221,2.7287,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.3017,-.1788,0;-2.3506,-.4875,0;-2.9805,-.8087,0;-1.7207,-.1662,0;-1.412,.785,0;-1.0907,.155,0;-3.3144,1.4023,0;-3.623,.4511,0;-3.9443,1.081,0;-1.412,.785,0;-1.1034,1.7361,0;-2.6844,1.7235,0;.4999,2.0426,0;
Duplicates	ChEBI15781_t1;ChEBI67049_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15781_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15781_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15781_t1.sdf