CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183453_t1 (98264)

Formula C₁₀H₁₃NO₃

MW 195.22

InChIKey OSJPJFWNYUWIGI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 2.5312

PSA 47.89

MR 53.937

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.10491

PM7_Total_Energy_ev -2472.8303

PM7_Electronic_Energy_ev -13989.11487

PM7_Dipole_Debye 2.1516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.527

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 231.41

PM7_COSMO_Volue_cubic_ang 240.32

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 8.527

PM7_Energy_Gap_ev 7.868

PM7_Global_Hardness_ev 3.934

PM7_Global_Softness_ev 0.2541942043721403

PM7_Chemical_Potential_ev -4.593

PM7_Electronigativity_ev 4.593

PM7_Back_Donation_Energy_ev -0.9835

PM7_Electrophilicity_ev 2.681195856634469

OPENEYE_Name 1,2-dimethoxy-4-[(1~{S})-1-nitrosoethyl]benzene

SMILES c1cc(c(cc1C(C)N=O)OC)OC

Canonical_SMILES O=N[C@H](c1ccc(c(c1)OC)OC)C

InChI 1/C10H13NO3/c1-7(11-12)8-4-5-9(13-2)10(6-8)14-3/h4-7H,1-3H3

InChI_3D 1S/C10H13NO3/c1-7(11-12)8-4-5-9(13-2)10(6-8)14-3/h4-7H,1-3H3/t7-/m0/s1

AuxInfo 1/0/N:8,9,10,1,2,3,7,4,5,6,11,12,13,14/rA:27cCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;;;s7;d11;s5s9;s6s10;s1;s2;s3;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.2315,-.8691,0;-2.3886,3.3732,0;.866,3.5104,0;2.5981,-.505,0;2.5966,-1.505,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.6642,-1.1197,0;.7989,-.6184,0;.9809,-1.3017,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;

Duplicates ChEBI183453_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183453_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183453_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183453_t1.sdf

Formula	C₁₀H₁₃NO₃
MW	195.22
InChIKey	OSJPJFWNYUWIGI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	2.5312
PSA	47.89
MR	53.937
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.10491
PM7_Total_Energy_ev	-2472.8303
PM7_Electronic_Energy_ev	-13989.11487
PM7_Dipole_Debye	2.1516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.527
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	231.41
PM7_COSMO_Volue_cubic_ang	240.32
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	8.527
PM7_Energy_Gap_ev	7.868
PM7_Global_Hardness_ev	3.934
PM7_Global_Softness_ev	0.2541942043721403
PM7_Chemical_Potential_ev	-4.593
PM7_Electronigativity_ev	4.593
PM7_Back_Donation_Energy_ev	-0.9835
PM7_Electrophilicity_ev	2.681195856634469
OPENEYE_Name	1,2-dimethoxy-4-[(1~{S})-1-nitrosoethyl]benzene
SMILES	c1cc(c(cc1C(C)N=O)OC)OC
Canonical_SMILES	O=N[C@H](c1ccc(c(c1)OC)OC)C
InChI	1/C10H13NO3/c1-7(11-12)8-4-5-9(13-2)10(6-8)14-3/h4-7H,1-3H3
InChI_3D	1S/C10H13NO3/c1-7(11-12)8-4-5-9(13-2)10(6-8)14-3/h4-7H,1-3H3/t7-/m0/s1
AuxInfo	1/0/N:8,9,10,1,2,3,7,4,5,6,11,12,13,14/rA:27cCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s7;;;s7;d11;s5s9;s6s10;s1;s2;s3;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.2315,-.8691,0;-2.3886,3.3732,0;.866,3.5104,0;2.5981,-.505,0;2.5966,-1.505,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.9834,.4289,0;1.6642,-1.1197,0;.7989,-.6184,0;.9809,-1.3017,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;
Duplicates	ChEBI183453_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183453_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183453_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183453_t1.sdf