CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103313_p7_t0 (3423)

Formula C₁₁H₁₇N₂O

MW 193.27

InChIKey BQPCBRFOSWMALO-FMBOCQNZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 3.1458

PSA 56.11

MR 60.5119

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.51594

PM7_Total_Energy_ev -2240.1529

PM7_Electronic_Energy_ev -13125.56865

PM7_Dipole_Debye 14.64517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.607

PM7_LUMO_Energy_ev -5.03

PM7_COSMO_Area_square_ang 254.21

PM7_COSMO_Volue_cubic_ang 256.42

PM7_Electron_Affinity_ev 5.03

PM7_Ionization_Energy_ev 12.607

PM7_Energy_Gap_ev 7.577

PM7_Global_Hardness_ev 3.7885

PM7_Global_Softness_ev 0.2639567110993797

PM7_Chemical_Potential_ev -8.8185

PM7_Electronigativity_ev 8.8185

PM7_Back_Donation_Energy_ev -0.947125

PM7_Electrophilicity_ev 10.263421175927148

OPENEYE_Name (~{E})-(4-butylanilino)methylene-hydroxy-ammonium

SMILES c1cc(ccc1CCCC)NC=[NH+]O

Canonical_SMILES CCCCc1ccc(cc1)N/C=[NH]/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)/p+1/fC11H17N2O/h12-13H/q+1

InChI_3D 1S/C11H17N2O/c1-2-3-4-10-5-7-11(8-6-10)12-9-13-14/h5-9,12-14H,2-4H2,1H3/b13-9+

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:31nCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHH/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;s12;/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;-.433,4.7604,0;

Duplicates CHEMBL103313_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103313_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103313_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103313_p7_t0.sdf

Formula	C₁₁H₁₇N₂O
MW	193.27
InChIKey	BQPCBRFOSWMALO-FMBOCQNZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	3.1458
PSA	56.11
MR	60.5119
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.51594
PM7_Total_Energy_ev	-2240.1529
PM7_Electronic_Energy_ev	-13125.56865
PM7_Dipole_Debye	14.64517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.607
PM7_LUMO_Energy_ev	-5.03
PM7_COSMO_Area_square_ang	254.21
PM7_COSMO_Volue_cubic_ang	256.42
PM7_Electron_Affinity_ev	5.03
PM7_Ionization_Energy_ev	12.607
PM7_Energy_Gap_ev	7.577
PM7_Global_Hardness_ev	3.7885
PM7_Global_Softness_ev	0.2639567110993797
PM7_Chemical_Potential_ev	-8.8185
PM7_Electronigativity_ev	8.8185
PM7_Back_Donation_Energy_ev	-0.947125
PM7_Electrophilicity_ev	10.263421175927148
OPENEYE_Name	(~{E})-(4-butylanilino)methylene-hydroxy-ammonium
SMILES	c1cc(ccc1CCCC)NC=[NH+]O
Canonical_SMILES	CCCCc1ccc(cc1)N/C=[NH]/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)/p+1/fC11H17N2O/h12-13H/q+1
InChI_3D	1S/C11H17N2O/c1-2-3-4-10-5-7-11(8-6-10)12-9-13-14/h5-9,12-14H,2-4H2,1H3/b13-9+
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:31nCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHH/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;s12;/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;-.433,4.7604,0;
Duplicates	CHEMBL103313_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103313_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103313_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103313_p7_t0.sdf