CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19341 (7118)

Formula C₇H₁₁N₃O

MW 153.18

InChIKey DAAYGLKRMDTNSS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP 2.1959

PSA 84.3

MR 45.445

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.78891

PM7_Total_Energy_ev -1861.05993

PM7_Electronic_Energy_ev -9736.70044

PM7_Dipole_Debye 1.14428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.917

PM7_LUMO_Energy_ev 0.899

PM7_COSMO_Area_square_ang 186.08

PM7_COSMO_Volue_cubic_ang 185.64

PM7_Electron_Affinity_ev -0.899

PM7_Ionization_Energy_ev 7.917

PM7_Energy_Gap_ev 8.816

PM7_Global_Hardness_ev 4.408

PM7_Global_Softness_ev 0.22686025408348456

PM7_Chemical_Potential_ev -3.509

PM7_Electronigativity_ev 3.509

PM7_Back_Donation_Energy_ev -1.102

PM7_Electrophilicity_ev 1.3966743421052632

OPENEYE_Name ~{N}-(3,5-diamino-2-methyl-phenyl)hydroxylamine

SMILES c1c(cc(c(c1N)C)NO)N

Canonical_SMILES ONc1cc(N)cc(c1C)N

InChI 1/C7H11N3O/c1-4-6(9)2-5(8)3-7(4)10-11/h2-3,10-11H,8-9H2,1H3

InChI_3D 1S/C7H11N3O/c1-4-6(9)2-5(8)3-7(4)10-11/h2-3,10-11H,8-9H2,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10,11/rA:22nCCCCCCCNNNOHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;s5;s6;s10;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.3856,2.3732,0;-2.3818,-.3797,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;0,-.5,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.381,-.8797,0;-2.8151,-.1303,0;2.1662,.2456,0;1.7321,-.5038,0;.433,3.2604,0;-.866,4.0104,0;

Duplicates ChEBI19341

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19341.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19341.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19341.sdf

Formula	C₇H₁₁N₃O
MW	153.18
InChIKey	DAAYGLKRMDTNSS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	2.1959
PSA	84.3
MR	45.445
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.78891
PM7_Total_Energy_ev	-1861.05993
PM7_Electronic_Energy_ev	-9736.70044
PM7_Dipole_Debye	1.14428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.917
PM7_LUMO_Energy_ev	0.899
PM7_COSMO_Area_square_ang	186.08
PM7_COSMO_Volue_cubic_ang	185.64
PM7_Electron_Affinity_ev	-0.899
PM7_Ionization_Energy_ev	7.917
PM7_Energy_Gap_ev	8.816
PM7_Global_Hardness_ev	4.408
PM7_Global_Softness_ev	0.22686025408348456
PM7_Chemical_Potential_ev	-3.509
PM7_Electronigativity_ev	3.509
PM7_Back_Donation_Energy_ev	-1.102
PM7_Electrophilicity_ev	1.3966743421052632
OPENEYE_Name	~{N}-(3,5-diamino-2-methyl-phenyl)hydroxylamine
SMILES	c1c(cc(c(c1N)C)NO)N
Canonical_SMILES	ONc1cc(N)cc(c1C)N
InChI	1/C7H11N3O/c1-4-6(9)2-5(8)3-7(4)10-11/h2-3,10-11H,8-9H2,1H3
InChI_3D	1S/C7H11N3O/c1-4-6(9)2-5(8)3-7(4)10-11/h2-3,10-11H,8-9H2,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10,11/rA:22nCCCCCCCNNNOHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;s4;s5;s6;s10;s1;s2;s7;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.3856,2.3732,0;-2.3818,-.3797,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;0,-.5,0;-1.3012,1.7514,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;-2.381,-.8797,0;-2.8151,-.1303,0;2.1662,.2456,0;1.7321,-.5038,0;.433,3.2604,0;-.866,4.0104,0;
Duplicates	ChEBI19341
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19341.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19341.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019250-0000019499/ChEBI19341.sdf