CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180615_t1 (96415)

Formula C₁₀H₁₁NO₃

MW 193.2

InChIKey PVEPQNFWXZTLRJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 2

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 2.2

logP 2.1127

PSA 47.89

MR 51.823

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.79292

PM7_Total_Energy_ev -2445.83655

PM7_Electronic_Energy_ev -13453.65948

PM7_Dipole_Debye 2.3899

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -0.765

PM7_COSMO_Area_square_ang 218.26

PM7_COSMO_Volue_cubic_ang 229.24

PM7_Electron_Affinity_ev 0.765

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 8.181

PM7_Global_Hardness_ev 4.0905

PM7_Global_Softness_ev 0.2444688913335778

PM7_Chemical_Potential_ev -4.8555

PM7_Electronigativity_ev 4.8555

PM7_Back_Donation_Energy_ev -1.022625

PM7_Electrophilicity_ev 2.8817846534653464

OPENEYE_Name 5-[(2~{S})-2-nitrosopropyl]-1,3-benzodioxole

SMILES c1cc2c(cc1CC(C)N=O)OCO2

Canonical_SMILES O=N[C@H](Cc1ccc2c(c1)OCO2)C

InChI 1/C10H11NO3/c1-7(11-12)4-8-2-3-9-10(5-8)14-6-13-9/h2-3,5,7H,4,6H2,1H3

InChI_3D 1S/C10H11NO3/c1-7(11-12)4-8-2-3-9-10(5-8)14-6-13-9/h2-3,5,7H,4,6H2,1H3/t7-/m0/s1

AuxInfo 1/0/N:9,1,2,10,3,8,7,4,5,6,11,14,12,13/rA:25cCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s4s7;s7;s5s8;s6s8;d11;s1;s2;s3;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-1.7306,-2.0082,0;3.2858,-.5036,0;-2.596,-2.5094,0;-.8653,-1.507,0;-1.2294,-2.8736,0;2.6938,.311,0;2.6938,-1.3184,0;-.2294,-2.8721,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-1.9813,-1.5756,0;3.6573,-.169,0;3.6574,-.8382,0;-2.3454,-2.9421,0;-2.8466,-2.0768,0;-3.0286,-2.76,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;

Duplicates ChEBI180615_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180615_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180615_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180615_t1.sdf

Formula	C₁₀H₁₁NO₃
MW	193.2
InChIKey	PVEPQNFWXZTLRJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	2
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	2.2
logP	2.1127
PSA	47.89
MR	51.823
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.79292
PM7_Total_Energy_ev	-2445.83655
PM7_Electronic_Energy_ev	-13453.65948
PM7_Dipole_Debye	2.3899
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-0.765
PM7_COSMO_Area_square_ang	218.26
PM7_COSMO_Volue_cubic_ang	229.24
PM7_Electron_Affinity_ev	0.765
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	8.181
PM7_Global_Hardness_ev	4.0905
PM7_Global_Softness_ev	0.2444688913335778
PM7_Chemical_Potential_ev	-4.8555
PM7_Electronigativity_ev	4.8555
PM7_Back_Donation_Energy_ev	-1.022625
PM7_Electrophilicity_ev	2.8817846534653464
OPENEYE_Name	5-[(2~{S})-2-nitrosopropyl]-1,3-benzodioxole
SMILES	c1cc2c(cc1CC(C)N=O)OCO2
Canonical_SMILES	O=N[C@H](Cc1ccc2c(c1)OCO2)C
InChI	1/C10H11NO3/c1-7(11-12)4-8-2-3-9-10(5-8)14-6-13-9/h2-3,5,7H,4,6H2,1H3
InChI_3D	1S/C10H11NO3/c1-7(11-12)4-8-2-3-9-10(5-8)14-6-13-9/h2-3,5,7H,4,6H2,1H3/t7-/m0/s1
AuxInfo	1/0/N:9,1,2,10,3,8,7,4,5,6,11,14,12,13/rA:25cCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s7;s4s7;s7;s5s8;s6s8;d11;s1;s2;s3;s7;s8;s8;s9;s9;s9;s10;s10;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-1.7306,-2.0082,0;3.2858,-.5036,0;-2.596,-2.5094,0;-.8653,-1.507,0;-1.2294,-2.8736,0;2.6938,.311,0;2.6938,-1.3184,0;-.2294,-2.8721,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-1.9813,-1.5756,0;3.6573,-.169,0;3.6574,-.8382,0;-2.3454,-2.9421,0;-2.8466,-2.0768,0;-3.0286,-2.76,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;
Duplicates	ChEBI180615_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180615_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180615_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180615_t1.sdf