CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188410_t0 (2530386)

Formula C₁₅H₁₉NO₃

MW 261.32

InChIKey CGNWKDGSQDJBSA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 40

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 2.76

logP 4.3077

PSA 58.89

MR 76.2775

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.19355

PM7_Total_Energy_ev -3167.90562

PM7_Electronic_Energy_ev -20646.85259

PM7_Dipole_Debye 7.2361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.454

PM7_LUMO_Energy_ev -1.443

PM7_COSMO_Area_square_ang 306.32

PM7_COSMO_Volue_cubic_ang 326.66

PM7_Electron_Affinity_ev 1.443

PM7_Ionization_Energy_ev 9.454

PM7_Energy_Gap_ev 8.011

PM7_Global_Hardness_ev 4.0055

PM7_Global_Softness_ev 0.24965672200724004

PM7_Chemical_Potential_ev -5.4485

PM7_Electronigativity_ev 5.4485

PM7_Back_Donation_Energy_ev -1.001375

PM7_Electrophilicity_ev 3.705673729871427

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

SMILES c1cc(cc(c1)OCC2CCCCC2)C=C[N+](=O)[O-]

Canonical_SMILES O[N](=O)/C=C/c1cccc(c1)OCC1CCCCC1

InChI 1/C15H19NO3/c17-16(18)10-9-13-7-4-8-15(11-13)19-12-14-5-2-1-3-6-14/h4,7-11,14H,1-3,5-6,12H2

InChI_3D 1S/C15H20NO3/c17-16(18)10-9-13-7-4-8-15(11-13)19-12-14-5-2-1-3-6-14/h4,7-11,14H,1-3,5-6,12H2,(H,17,18)/b10-9+

AuxInfo 1/0/N:9,10,11,1,12,13,2,3,7,8,4,15,5,14,6,16,17,18,19/E:(2,3)(5,6)(17,18)/CRV:16.5/rA:38nCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;;s9;s9;s10;s11;s12s13;s14;s8;s16;d16;s6s15;s1;s2;s3;s4;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/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;-3.0655,6.2759,0;-2.0805,6.1032,0;-3.712,5.513,0;-1.7385,5.1579,0;-3.37,4.5677,0;-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;-3.4977,6.5272,0;-2.894,6.7456,0;-2.0804,6.6032,0;-1.588,6.1895,0;-4.1457,5.2642,0;-4.0319,5.8973,0;-1.3055,5.4079,0;-1.4164,4.7755,0;-3.373,4.0677,0;-3.8628,4.4828,0;-2.5544,3.9162,0;-.616,3.9434,0;-1.116,3.0774,0;

Duplicates CHEMBL5188410_t0;CHEMBL5188410_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188410_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188410_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188410_t0.sdf

Formula	C₁₅H₁₉NO₃
MW	261.32
InChIKey	CGNWKDGSQDJBSA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	40
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	2.76
logP	4.3077
PSA	58.89
MR	76.2775
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.19355
PM7_Total_Energy_ev	-3167.90562
PM7_Electronic_Energy_ev	-20646.85259
PM7_Dipole_Debye	7.2361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.454
PM7_LUMO_Energy_ev	-1.443
PM7_COSMO_Area_square_ang	306.32
PM7_COSMO_Volue_cubic_ang	326.66
PM7_Electron_Affinity_ev	1.443
PM7_Ionization_Energy_ev	9.454
PM7_Energy_Gap_ev	8.011
PM7_Global_Hardness_ev	4.0055
PM7_Global_Softness_ev	0.24965672200724004
PM7_Chemical_Potential_ev	-5.4485
PM7_Electronigativity_ev	5.4485
PM7_Back_Donation_Energy_ev	-1.001375
PM7_Electrophilicity_ev	3.705673729871427
OPENEYE_Name	1-(cyclohexylmethoxy)-3-[(~{E})-2-nitrovinyl]benzene
SMILES	c1cc(cc(c1)OCC2CCCCC2)C=C[N+](=O)[O-]
Canonical_SMILES	O[N](=O)/C=C/c1cccc(c1)OCC1CCCCC1
InChI	1/C15H19NO3/c17-16(18)10-9-13-7-4-8-15(11-13)19-12-14-5-2-1-3-6-14/h4,7-11,14H,1-3,5-6,12H2
InChI_3D	1S/C15H20NO3/c17-16(18)10-9-13-7-4-8-15(11-13)19-12-14-5-2-1-3-6-14/h4,7-11,14H,1-3,5-6,12H2,(H,17,18)/b10-9+
AuxInfo	1/0/N:9,10,11,1,12,13,2,3,7,8,4,15,5,14,6,16,17,18,19/E:(2,3)(5,6)(17,18)/CRV:16.5/rA:38nCCCCCCCCCCCCCCCN+O-OOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;w7;;s9;s9;s10;s11;s12s13;s14;s8;s16;d16;s6s15;s1;s2;s3;s4;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;/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;-3.0655,6.2759,0;-2.0805,6.1032,0;-3.712,5.513,0;-1.7385,5.1579,0;-3.37,4.5677,0;-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;-3.4977,6.5272,0;-2.894,6.7456,0;-2.0804,6.6032,0;-1.588,6.1895,0;-4.1457,5.2642,0;-4.0319,5.8973,0;-1.3055,5.4079,0;-1.4164,4.7755,0;-3.373,4.0677,0;-3.8628,4.4828,0;-2.5544,3.9162,0;-.616,3.9434,0;-1.116,3.0774,0;
Duplicates	CHEMBL5188410_t0;CHEMBL5188410_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188410_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188410_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188410_t0.sdf