CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27676_p0_t0 (7753)

Formula C₆H₉N₃O

MW 139.16

InChIKey VYOIELONWKIZJS-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.9

logP 0.1787

PSA 71.77

MR 36.0751

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.55539

PM7_Total_Energy_ev -1711.53136

PM7_Electronic_Energy_ev -8240.37198

PM7_Dipole_Debye 6.27207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.55

PM7_LUMO_Energy_ev 0.324

PM7_COSMO_Area_square_ang 171.86

PM7_COSMO_Volue_cubic_ang 169.95

PM7_Electron_Affinity_ev -0.324

PM7_Ionization_Energy_ev 9.55

PM7_Energy_Gap_ev 9.874

PM7_Global_Hardness_ev 4.937

PM7_Global_Softness_ev 0.20255215718047398

PM7_Chemical_Potential_ev -4.613

PM7_Electronigativity_ev 4.613

PM7_Back_Donation_Energy_ev -1.23425

PM7_Electrophilicity_ev 2.1551315576260888

OPENEYE_Name (2~{S})-2-amino-3-(1~{H}-imidazol-4-yl)propanal

SMILES c1c(nc[nH]1)CC(C=O)N

Canonical_SMILES N[C@H](C=O)Cc1c[nH]cn1

InChI 1/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/f/h8H

InChI_3D 1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/t5-/m0/s1

AuxInfo 1/1/N:5,1,4,2,6,3,9,8,7,10/F:m/rA:19cCCCCCCNNNOHHHHHHHHH/rB:;d1;;s3;s4s5;d2s3;s1s2;s6;d4;s1;s2;s4;s5;s5;s6;s8;s9;s9;/rC:;1.6196,0,0;.3065,-.9519,0;-1.6795,-1.9795,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-1.5736,-.9851,0;-.4756,.1543,0;2.0953,.1539,0;-2.1365,-2.1823,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;.8064,1.0907,0;-1.2573,-3.8337,0;-1.9573,-3.3237,0;

Duplicates ChEBI27676_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27676_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27676_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27676_p0_t0.sdf

Formula	C₆H₉N₃O
MW	139.16
InChIKey	VYOIELONWKIZJS-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.9
logP	0.1787
PSA	71.77
MR	36.0751
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.55539
PM7_Total_Energy_ev	-1711.53136
PM7_Electronic_Energy_ev	-8240.37198
PM7_Dipole_Debye	6.27207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.55
PM7_LUMO_Energy_ev	0.324
PM7_COSMO_Area_square_ang	171.86
PM7_COSMO_Volue_cubic_ang	169.95
PM7_Electron_Affinity_ev	-0.324
PM7_Ionization_Energy_ev	9.55
PM7_Energy_Gap_ev	9.874
PM7_Global_Hardness_ev	4.937
PM7_Global_Softness_ev	0.20255215718047398
PM7_Chemical_Potential_ev	-4.613
PM7_Electronigativity_ev	4.613
PM7_Back_Donation_Energy_ev	-1.23425
PM7_Electrophilicity_ev	2.1551315576260888
OPENEYE_Name	(2~{S})-2-amino-3-(1~{H}-imidazol-4-yl)propanal
SMILES	c1c(nc[nH]1)CC(C=O)N
Canonical_SMILES	N[C@H](C=O)Cc1c[nH]cn1
InChI	1/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/f/h8H
InChI_3D	1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/t5-/m0/s1
AuxInfo	1/1/N:5,1,4,2,6,3,9,8,7,10/F:m/rA:19cCCCCCCNNNOHHHHHHHHH/rB:;d1;;s3;s4s5;d2s3;s1s2;s6;d4;s1;s2;s4;s5;s5;s6;s8;s9;s9;/rC:;1.6196,0,0;.3065,-.9519,0;-1.6795,-1.9795,0;-.2824,-1.7601,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-1.4601,-3.3766,0;-1.5736,-.9851,0;-.4756,.1543,0;2.0953,.1539,0;-2.1365,-2.1823,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;.8064,1.0907,0;-1.2573,-3.8337,0;-1.9573,-3.3237,0;
Duplicates	ChEBI27676_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27676_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27676_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27676_p0_t0.sdf