CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186900_t0 (2528782)

Formula C₁₃H₁₀N₂O₂

MW 226.23

InChIKey QDMWTNUZGRPLNU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.26

logP 3.4106

PSA 62.55

MR 66.2885

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.85361

PM7_Total_Energy_ev -2690.72389

PM7_Electronic_Energy_ev -15579.38814

PM7_Dipole_Debye 5.275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.823

PM7_LUMO_Energy_ev -1.477

PM7_COSMO_Area_square_ang 256.93

PM7_COSMO_Volue_cubic_ang 265.16

PM7_Electron_Affinity_ev 1.477

PM7_Ionization_Energy_ev 9.823

PM7_Energy_Gap_ev 8.346

PM7_Global_Hardness_ev 4.173

PM7_Global_Softness_ev 0.23963575365444525

PM7_Chemical_Potential_ev -5.65

PM7_Electronigativity_ev 5.65

PM7_Back_Donation_Energy_ev -1.04325

PM7_Electrophilicity_ev 3.8248861730170143

OPENEYE_Name 2-[3-[(~{E})-2-nitrovinyl]phenyl]pyridine

SMILES c1ccnc(c1)c2cccc(c2)C=C[N+](=O)[O-]

Canonical_SMILES O[N](=O)/C=C/c1cccc(c1)c1ccccn1

InChI 1/C13H10N2O2/c16-15(17)9-7-11-4-3-5-12(10-11)13-6-1-2-8-14-13/h1-10H

InChI_3D 1S/C13H11N2O2/c16-15(17)9-7-11-4-3-5-12(10-11)13-6-1-2-8-14-13/h1-10H,(H,16,17)/b9-7+

AuxInfo 1/0/N:1,3,2,5,4,6,12,8,13,7,10,9,11,14,15,16,17/E:(16,17)/CRV:15.5/rA:27nCCCCCCCCCCCCCNN+O-OHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;s4d7;d5s7;d6s9;s10;w12;d8s11;s13;s15;d15;s1;s2;s3;s4;s5;s6;s7;s8;s12;s13;/rC:;2.6047,3.5014,0;-.8675,.4975,0;1.7394,3.0002,0;3.4745,2.9975,0;.8675,.4975,0;2.6048,1.4962,0;-.8675,1.5027,0;1.735,2.0001,0;3.4789,1.9924,0;.8675,1.5027,0;4.3442,1.4911,0;5.211,1.9898,0;0,2.0104,0;6.0763,1.4885,0;6.943,1.9872,0;6.0748,.4885,0;0,-.5,0;2.6048,4.0014,0;-1.3001,.2469,0;1.3068,3.2508,0;3.9072,3.2481,0;1.3001,.2469,0;2.6025,.9962,0;-1.3012,1.7514,0;4.3435,.9911,0;5.2117,2.4898,0;

Duplicates CHEMBL5186900_t0;CHEMBL5186900_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186900_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186900_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186900_t0.sdf

Formula	C₁₃H₁₀N₂O₂
MW	226.23
InChIKey	QDMWTNUZGRPLNU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.26
logP	3.4106
PSA	62.55
MR	66.2885
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.85361
PM7_Total_Energy_ev	-2690.72389
PM7_Electronic_Energy_ev	-15579.38814
PM7_Dipole_Debye	5.275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.823
PM7_LUMO_Energy_ev	-1.477
PM7_COSMO_Area_square_ang	256.93
PM7_COSMO_Volue_cubic_ang	265.16
PM7_Electron_Affinity_ev	1.477
PM7_Ionization_Energy_ev	9.823
PM7_Energy_Gap_ev	8.346
PM7_Global_Hardness_ev	4.173
PM7_Global_Softness_ev	0.23963575365444525
PM7_Chemical_Potential_ev	-5.65
PM7_Electronigativity_ev	5.65
PM7_Back_Donation_Energy_ev	-1.04325
PM7_Electrophilicity_ev	3.8248861730170143
OPENEYE_Name	2-[3-[(~{E})-2-nitrovinyl]phenyl]pyridine
SMILES	c1ccnc(c1)c2cccc(c2)C=C[N+](=O)[O-]
Canonical_SMILES	O[N](=O)/C=C/c1cccc(c1)c1ccccn1
InChI	1/C13H10N2O2/c16-15(17)9-7-11-4-3-5-12(10-11)13-6-1-2-8-14-13/h1-10H
InChI_3D	1S/C13H11N2O2/c16-15(17)9-7-11-4-3-5-12(10-11)13-6-1-2-8-14-13/h1-10H,(H,16,17)/b9-7+
AuxInfo	1/0/N:1,3,2,5,4,6,12,8,13,7,10,9,11,14,15,16,17/E:(16,17)/CRV:15.5/rA:27nCCCCCCCCCCCCCNN+O-OHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;s4d7;d5s7;d6s9;s10;w12;d8s11;s13;s15;d15;s1;s2;s3;s4;s5;s6;s7;s8;s12;s13;/rC:;2.6047,3.5014,0;-.8675,.4975,0;1.7394,3.0002,0;3.4745,2.9975,0;.8675,.4975,0;2.6048,1.4962,0;-.8675,1.5027,0;1.735,2.0001,0;3.4789,1.9924,0;.8675,1.5027,0;4.3442,1.4911,0;5.211,1.9898,0;0,2.0104,0;6.0763,1.4885,0;6.943,1.9872,0;6.0748,.4885,0;0,-.5,0;2.6048,4.0014,0;-1.3001,.2469,0;1.3068,3.2508,0;3.9072,3.2481,0;1.3001,.2469,0;2.6025,.9962,0;-1.3012,1.7514,0;4.3435,.9911,0;5.2117,2.4898,0;
Duplicates	CHEMBL5186900_t0;CHEMBL5186900_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186900_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186900_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186900_t0.sdf