CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03811 (4099)

Formula C₆H₁₂N₃O

MW 142.18

InChIKey ZQISRDCJNBUVMM-PVLWKQCINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.73

logP -1.445

PSA 76.55

MR 38.2946

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.70224

PM7_Total_Energy_ev -1745.59077

PM7_Electronic_Energy_ev -8982.3524

PM7_Dipole_Debye 9.61399

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.218

PM7_LUMO_Energy_ev -4.112

PM7_COSMO_Area_square_ang 180.02

PM7_COSMO_Volue_cubic_ang 181.67

PM7_Electron_Affinity_ev 4.112

PM7_Ionization_Energy_ev 13.218

PM7_Energy_Gap_ev 9.106

PM7_Global_Hardness_ev 4.553

PM7_Global_Softness_ev 0.21963540522732264

PM7_Chemical_Potential_ev -8.665

PM7_Electronigativity_ev 8.665

PM7_Back_Donation_Energy_ev -1.13825

PM7_Electrophilicity_ev 8.245357456622008

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-(1~{H}-imidazol-5-yl)ethyl]ammonium

SMILES c1c([nH]cn1)CC(CO)[NH3+]

Canonical_SMILES OC[C@@H]([NH3+])Cc1cnc[nH]1

InChI 1/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/p+1/fC6H12N3O/h7,9H/q+1

InChI_3D 1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/p+1/t5-/m0/s1

AuxInfo 1/1/N:4,1,5,2,6,3,9,7,8,10/F:m/rA:22cCCCCCCNNN+OHHHHHHHHHHHH/rB:;d1;s3;;s4s5;s1d2;s2s3;s6;s5;s1;s2;s4;s4;s5;s5;s6;s8;s9;s9;s9;s10;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.2577,1.2606,0;-3.16,1.8779,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-2.5175,.618,0;-4.1112,2.1865,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-2.0545,2.0448,0;.4999,2.0426,0;-2.0419,.4637,0;-2.9931,.7724,0;-2.6718,.1424,0;-4.4826,1.8518,0;

Duplicates DB03811

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03811.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03811.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03811.sdf

Formula	C₆H₁₂N₃O
MW	142.18
InChIKey	ZQISRDCJNBUVMM-PVLWKQCINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.73
logP	-1.445
PSA	76.55
MR	38.2946
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.70224
PM7_Total_Energy_ev	-1745.59077
PM7_Electronic_Energy_ev	-8982.3524
PM7_Dipole_Debye	9.61399
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.218
PM7_LUMO_Energy_ev	-4.112
PM7_COSMO_Area_square_ang	180.02
PM7_COSMO_Volue_cubic_ang	181.67
PM7_Electron_Affinity_ev	4.112
PM7_Ionization_Energy_ev	13.218
PM7_Energy_Gap_ev	9.106
PM7_Global_Hardness_ev	4.553
PM7_Global_Softness_ev	0.21963540522732264
PM7_Chemical_Potential_ev	-8.665
PM7_Electronigativity_ev	8.665
PM7_Back_Donation_Energy_ev	-1.13825
PM7_Electrophilicity_ev	8.245357456622008
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-(1~{H}-imidazol-5-yl)ethyl]ammonium
SMILES	c1c([nH]cn1)CC(CO)[NH3+]
Canonical_SMILES	OC[C@@H]([NH3+])Cc1cnc[nH]1
InChI	1/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/p+1/fC6H12N3O/h7,9H/q+1
InChI_3D	1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/p+1/t5-/m0/s1
AuxInfo	1/1/N:4,1,5,2,6,3,9,7,8,10/F:m/rA:22cCCCCCCNNN+OHHHHHHHHHHHH/rB:;d1;s3;;s4s5;s1d2;s2s3;s6;s5;s1;s2;s4;s4;s5;s5;s6;s8;s9;s9;s9;s10;/rC:;1.3131,.9519,0;-.3065,.9519,0;-1.2577,1.2606,0;-3.16,1.8779,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-2.5175,.618,0;-4.1112,2.1865,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-3.3144,1.4023,0;-3.0057,2.3534,0;-2.0545,2.0448,0;.4999,2.0426,0;-2.0419,.4637,0;-2.9931,.7724,0;-2.6718,.1424,0;-4.4826,1.8518,0;
Duplicates	DB03811
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03811.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03811.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03811.sdf