CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103313_p0_t0 (3421)

Formula C₁₁H₁₆N₂O

MW 192.26

InChIKey BQPCBRFOSWMALO-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 2.9316

PSA 44.62

MR 59.5492

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.01153

PM7_Total_Energy_ev -2233.65964

PM7_Electronic_Energy_ev -12825.61857

PM7_Dipole_Debye 2.22493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.416

PM7_LUMO_Energy_ev -0.118

PM7_COSMO_Area_square_ang 252.53

PM7_COSMO_Volue_cubic_ang 254.68

PM7_Electron_Affinity_ev 0.118

PM7_Ionization_Energy_ev 8.416

PM7_Energy_Gap_ev 8.298

PM7_Global_Hardness_ev 4.149

PM7_Global_Softness_ev 0.24102193299590263

PM7_Chemical_Potential_ev -4.267

PM7_Electronigativity_ev 4.267

PM7_Back_Donation_Energy_ev -1.03725

PM7_Electrophilicity_ev 2.1941779946975175

OPENEYE_Name ~{N}-(4-butylphenyl)-~{N}'-hydroxy-formamidine

SMILES c1cc(ccc1CCCC)NC=NO

Canonical_SMILES CCCCc1ccc(cc1)N/C=N/O

InChI 1/C11H16N2O/c1-2-3-4-10-5-7-11(8-6-10)12-9-13-14/h5-9,14H,2-4H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H16N2O/c1-2-3-4-10-5-7-11(8-6-10)12-9-13-14/h5-9,14H,2-4H2,1H3,(H,12,13)

AuxInfo 1/1/N:8,10,11,9,1,2,3,4,7,5,6,13,12,14/E:(5,6)(7,8)/F:m/E:m/rA:30nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s8;s9s10;w7;s6s7;s12;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;-3,-1.75,0;0,-1.75,0;-2,-1.75,0;-1,-1.75,0;-.866,4.5104,0;0,3.0104,0;-1.7321,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,3.2604,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-2,-1.25,0;-2,-2.25,0;-1,-2.25,0;-1,-1.25,0;.433,3.2604,0;-1.7321,5.5104,0;

Duplicates CHEMBL103313_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103313_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103313_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103313_p0_t0.sdf

Formula	C₁₁H₁₆N₂O
MW	192.26
InChIKey	BQPCBRFOSWMALO-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	2.9316
PSA	44.62
MR	59.5492
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.01153
PM7_Total_Energy_ev	-2233.65964
PM7_Electronic_Energy_ev	-12825.61857
PM7_Dipole_Debye	2.22493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.416
PM7_LUMO_Energy_ev	-0.118
PM7_COSMO_Area_square_ang	252.53
PM7_COSMO_Volue_cubic_ang	254.68
PM7_Electron_Affinity_ev	0.118
PM7_Ionization_Energy_ev	8.416
PM7_Energy_Gap_ev	8.298
PM7_Global_Hardness_ev	4.149
PM7_Global_Softness_ev	0.24102193299590263
PM7_Chemical_Potential_ev	-4.267
PM7_Electronigativity_ev	4.267
PM7_Back_Donation_Energy_ev	-1.03725
PM7_Electrophilicity_ev	2.1941779946975175
OPENEYE_Name	~{N}-(4-butylphenyl)-~{N}'-hydroxy-formamidine
SMILES	c1cc(ccc1CCCC)NC=NO
Canonical_SMILES	CCCCc1ccc(cc1)N/C=N/O
InChI	1/C11H16N2O/c1-2-3-4-10-5-7-11(8-6-10)12-9-13-14/h5-9,14H,2-4H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H16N2O/c1-2-3-4-10-5-7-11(8-6-10)12-9-13-14/h5-9,14H,2-4H2,1H3,(H,12,13)
AuxInfo	1/1/N:8,10,11,9,1,2,3,4,7,5,6,13,12,14/E:(5,6)(7,8)/F:m/E:m/rA:30nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s8;s9s10;w7;s6s7;s12;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.866,3.5104,0;-3,-1.75,0;0,-1.75,0;-2,-1.75,0;-1,-1.75,0;-.866,4.5104,0;0,3.0104,0;-1.7321,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.299,3.2604,0;-3,-2.25,0;-3,-1.25,0;-3.5,-1.75,0;0,-2.25,0;.5,-1.75,0;-2,-1.25,0;-2,-2.25,0;-1,-2.25,0;-1,-1.25,0;.433,3.2604,0;-1.7321,5.5104,0;
Duplicates	CHEMBL103313_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103313_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103313_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103313_p0_t0.sdf