CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193268_t0 (2535746)

Formula C₁₂H₁₃NO₃

MW 219.24

InChIKey HTSVDLHGHLHNGL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 3.1374

PSA 58.89

MR 61.8565

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.48887

PM7_Total_Energy_ev -2716.93611

PM7_Electronic_Energy_ev -15440.91125

PM7_Dipole_Debye 7.09411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.493

PM7_LUMO_Energy_ev -1.463

PM7_COSMO_Area_square_ang 263.67

PM7_COSMO_Volue_cubic_ang 265.84

PM7_Electron_Affinity_ev 1.463

PM7_Ionization_Energy_ev 9.493

PM7_Energy_Gap_ev 8.03

PM7_Global_Hardness_ev 4.015

PM7_Global_Softness_ev 0.24906600249066002

PM7_Chemical_Potential_ev -5.478

PM7_Electronigativity_ev 5.478

PM7_Back_Donation_Energy_ev -1.00375

PM7_Electrophilicity_ev 3.7370465753424655

OPENEYE_Name 1-(cyclopropylmethoxy)-3-[(~{E})-2-nitrovinyl]benzene

SMILES c1cc(cc(c1)OCC2CC2)C=C[N+](=O)[O-]

Canonical_SMILES O[N](=O)/C=C/c1cccc(c1)OCC1CC1

InChI 1/C12H13NO3/c14-13(15)7-6-10-2-1-3-12(8-10)16-9-11-4-5-11/h1-3,6-8,11H,4-5,9H2

InChI_3D 1S/C12H14NO3/c14-13(15)7-6-10-2-1-3-12(8-10)16-9-11-4-5-11/h1-3,6-8,11H,4-5,9H2,(H,14,15)/b7-6+

AuxInfo 1/0/N:1,2,3,9,10,7,8,4,12,5,11,6,13,14,15,16/E:(4,5)(14,15)/CRV:13.5/rA:29nCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;;s9;s9s10;s11;s8;s13;d13;s6s12;s1;s2;s3;s4;s7;s8;s9;s9;s10;s10;s11;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;-2.0396,5.3271,0;-3.0245,5.1538,0;-2.3816,4.3854,0;-.866,3.5104,0;3.4648,-.0063,0;4.3316,.4925,0;3.4634,-1.0063,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-2.0396,5.8271,0;-1.5472,5.2405,0;-3.4577,4.9043,0;-3.1951,5.6238,0;-2.7032,4.0026,0;-.616,3.9434,0;-1.116,3.0774,0;

Duplicates CHEMBL5193268_t0;CHEMBL5193268_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193268_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193268_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193268_t0.sdf

Formula	C₁₂H₁₃NO₃
MW	219.24
InChIKey	HTSVDLHGHLHNGL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	3.1374
PSA	58.89
MR	61.8565
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.48887
PM7_Total_Energy_ev	-2716.93611
PM7_Electronic_Energy_ev	-15440.91125
PM7_Dipole_Debye	7.09411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.493
PM7_LUMO_Energy_ev	-1.463
PM7_COSMO_Area_square_ang	263.67
PM7_COSMO_Volue_cubic_ang	265.84
PM7_Electron_Affinity_ev	1.463
PM7_Ionization_Energy_ev	9.493
PM7_Energy_Gap_ev	8.03
PM7_Global_Hardness_ev	4.015
PM7_Global_Softness_ev	0.24906600249066002
PM7_Chemical_Potential_ev	-5.478
PM7_Electronigativity_ev	5.478
PM7_Back_Donation_Energy_ev	-1.00375
PM7_Electrophilicity_ev	3.7370465753424655
OPENEYE_Name	1-(cyclopropylmethoxy)-3-[(~{E})-2-nitrovinyl]benzene
SMILES	c1cc(cc(c1)OCC2CC2)C=C[N+](=O)[O-]
Canonical_SMILES	O[N](=O)/C=C/c1cccc(c1)OCC1CC1
InChI	1/C12H13NO3/c14-13(15)7-6-10-2-1-3-12(8-10)16-9-11-4-5-11/h1-3,6-8,11H,4-5,9H2
InChI_3D	1S/C12H14NO3/c14-13(15)7-6-10-2-1-3-12(8-10)16-9-11-4-5-11/h1-3,6-8,11H,4-5,9H2,(H,14,15)/b7-6+
AuxInfo	1/0/N:1,2,3,9,10,7,8,4,12,5,11,6,13,14,15,16/E:(4,5)(14,15)/CRV:13.5/rA:29nCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;;s9;s9s10;s11;s8;s13;d13;s6s12;s1;s2;s3;s4;s7;s8;s9;s9;s10;s10;s11;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;-2.0396,5.3271,0;-3.0245,5.1538,0;-2.3816,4.3854,0;-.866,3.5104,0;3.4648,-.0063,0;4.3316,.4925,0;3.4634,-1.0063,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7321,-.5038,0;2.6003,.995,0;-2.0396,5.8271,0;-1.5472,5.2405,0;-3.4577,4.9043,0;-3.1951,5.6238,0;-2.7032,4.0026,0;-.616,3.9434,0;-1.116,3.0774,0;
Duplicates	CHEMBL5193268_t0;CHEMBL5193268_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193268_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193268_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193268_t0.sdf