CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100917_p7_t0 (969)

Formula C₁₁H₁₇N₂O

MW 193.27

InChIKey AXRLOUATLDLSKJ-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 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 3.2729

PSA 56.11

MR 59.5319

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.20301

PM7_Total_Energy_ev -2240.2103

PM7_Electronic_Energy_ev -13844.38241

PM7_Dipole_Debye 9.667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.734

PM7_LUMO_Energy_ev -5.007

PM7_COSMO_Area_square_ang 243.72

PM7_COSMO_Volue_cubic_ang 257.04

PM7_Electron_Affinity_ev 5.007

PM7_Ionization_Energy_ev 12.734

PM7_Energy_Gap_ev 7.727

PM7_Global_Hardness_ev 3.8635

PM7_Global_Softness_ev 0.2588326646822829

PM7_Chemical_Potential_ev -8.8705

PM7_Electronigativity_ev 8.8705

PM7_Back_Donation_Energy_ev -0.965875

PM7_Electrophilicity_ev 10.1832237931927

OPENEYE_Name (~{E})-(2-butylphenyl)-[(hydroxyamino)methylene]ammonium

SMILES c1ccc(c(c1)CCCC)[NH+]=CNO

Canonical_SMILES CCCCc1ccccc1/[NH]=C/NO

InChI 1/C11H16N2O/c1-2-3-6-10-7-4-5-8-11(10)12-9-13-14/h4-5,7-9,14H,2-3,6H2,1H3,(H,12,13)/p+1/fC11H17N2O/h12-13H/q+1

InChI_3D 1S/C11H17N2O/c1-2-3-6-10-7-4-5-8-11(10)12-9-13-14/h4-5,7-9,12-14H,2-3,6H2,1H3/b12-9+

AuxInfo 1/1/N:8,10,11,1,2,9,3,4,7,5,6,12,13,14/F:m/rA:31nCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s8;s9s10;s6w7;s7;s13;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;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;0,3.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.299,3.2604,0;4.0888,3.9262,0;4.5862,3.0587,0;4.7712,3.7412,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7187,2.5613,0;3.2213,3.4288,0;2.3538,2.9313,0;2.8512,2.0638,0;-.433,4.7604,0;-1.7321,5.5104,0;.433,3.2604,0;

Duplicates CHEMBL100917_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100917_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100917_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100917_p7_t0.sdf

Formula	C₁₁H₁₇N₂O
MW	193.27
InChIKey	AXRLOUATLDLSKJ-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	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	3.2729
PSA	56.11
MR	59.5319
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.20301
PM7_Total_Energy_ev	-2240.2103
PM7_Electronic_Energy_ev	-13844.38241
PM7_Dipole_Debye	9.667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.734
PM7_LUMO_Energy_ev	-5.007
PM7_COSMO_Area_square_ang	243.72
PM7_COSMO_Volue_cubic_ang	257.04
PM7_Electron_Affinity_ev	5.007
PM7_Ionization_Energy_ev	12.734
PM7_Energy_Gap_ev	7.727
PM7_Global_Hardness_ev	3.8635
PM7_Global_Softness_ev	0.2588326646822829
PM7_Chemical_Potential_ev	-8.8705
PM7_Electronigativity_ev	8.8705
PM7_Back_Donation_Energy_ev	-0.965875
PM7_Electrophilicity_ev	10.1832237931927
OPENEYE_Name	(~{E})-(2-butylphenyl)-[(hydroxyamino)methylene]ammonium
SMILES	c1ccc(c(c1)CCCC)[NH+]=CNO
Canonical_SMILES	CCCCc1ccccc1/[NH]=C/NO
InChI	1/C11H16N2O/c1-2-3-6-10-7-4-5-8-11(10)12-9-13-14/h4-5,7-9,14H,2-3,6H2,1H3,(H,12,13)/p+1/fC11H17N2O/h12-13H/q+1
InChI_3D	1S/C11H17N2O/c1-2-3-6-10-7-4-5-8-11(10)12-9-13-14/h4-5,7-9,12-14H,2-3,6H2,1H3/b12-9+
AuxInfo	1/1/N:8,10,11,1,2,9,3,4,7,5,6,12,13,14/F:m/rA:31nCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s5;s8;s9s10;s6w7;s7;s13;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;4.3375,3.4925,0;1.735,2.0001,0;3.47,2.995,0;2.6025,2.4976,0;0,3.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.299,3.2604,0;4.0888,3.9262,0;4.5862,3.0587,0;4.7712,3.7412,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7187,2.5613,0;3.2213,3.4288,0;2.3538,2.9313,0;2.8512,2.0638,0;-.433,4.7604,0;-1.7321,5.5104,0;.433,3.2604,0;
Duplicates	CHEMBL100917_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100917_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100917_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100917_p7_t0.sdf