CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100899_s0_p7_t0 (946)

Formula C₁₁H₁₇N₂O

MW 193.27

InChIKey AZLFXTDKWCBSKH-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 5

Unbranched_Chain 4

Chiral_Centers 1

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 3.43

logP 3.3167

PSA 56.11

MR 60.5119

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.19007

PM7_Total_Energy_ev -2240.13778

PM7_Electronic_Energy_ev -13509.00738

PM7_Dipole_Debye 13.08461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.568

PM7_LUMO_Energy_ev -4.996

PM7_COSMO_Area_square_ang 245.68

PM7_COSMO_Volue_cubic_ang 256.51

PM7_Electron_Affinity_ev 4.996

PM7_Ionization_Energy_ev 12.568

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -8.782

PM7_Electronigativity_ev 8.782

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 10.185357105124142

OPENEYE_Name (~{E})-hydroxy-[[4-[(1~{R})-1-methylpropyl]anilino]methylene]ammonium

SMILES c1cc(ccc1C(C)CC)NC=[NH+]O

Canonical_SMILES CC[C@H](c1ccc(cc1)N/C=[NH]/O)C

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

InChI_3D 1S/C11H17N2O/c1-3-9(2)10-4-6-11(7-5-10)12-8-13-14/h4-9,12-14H,3H2,1-2H3/b13-8+/t9-/m1/s1

AuxInfo 1/1/N:8,9,10,1,2,3,4,7,11,5,6,13,12,14/E:(4,5)(6,7)/F:m/E:m/rA:31cCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s5s9s10;w7;s6s7;s12;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s9;s10;s10;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;-2,-1,0;1,-1,0;-1,-1,0;0,-1,0;-.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;-2,-1.5,0;-2,-.5,0;-2.5,-1,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-.5,0;-1,-1.5,0;0,-1.5,0;.433,3.2604,0;-1.7321,5.5104,0;-.433,4.7604,0;

Duplicates CHEMBL100899_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100899_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100899_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100899_s0_p7_t0.sdf

Formula	C₁₁H₁₇N₂O
MW	193.27
InChIKey	AZLFXTDKWCBSKH-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	5
Unbranched_Chain	4
Chiral_Centers	1
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	3.43
logP	3.3167
PSA	56.11
MR	60.5119
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.19007
PM7_Total_Energy_ev	-2240.13778
PM7_Electronic_Energy_ev	-13509.00738
PM7_Dipole_Debye	13.08461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.568
PM7_LUMO_Energy_ev	-4.996
PM7_COSMO_Area_square_ang	245.68
PM7_COSMO_Volue_cubic_ang	256.51
PM7_Electron_Affinity_ev	4.996
PM7_Ionization_Energy_ev	12.568
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-8.782
PM7_Electronigativity_ev	8.782
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	10.185357105124142
OPENEYE_Name	(~{E})-hydroxy-[[4-[(1~{R})-1-methylpropyl]anilino]methylene]ammonium
SMILES	c1cc(ccc1C(C)CC)NC=[NH+]O
Canonical_SMILES	CC[C@H](c1ccc(cc1)N/C=[NH]/O)C
InChI	1/C11H16N2O/c1-3-9(2)10-4-6-11(7-5-10)12-8-13-14/h4-9,14H,3H2,1-2H3,(H,12,13)/p+1/fC11H17N2O/h12-13H/q+1
InChI_3D	1S/C11H17N2O/c1-3-9(2)10-4-6-11(7-5-10)12-8-13-14/h4-9,12-14H,3H2,1-2H3/b13-8+/t9-/m1/s1
AuxInfo	1/1/N:8,9,10,1,2,3,4,7,11,5,6,13,12,14/E:(4,5)(6,7)/F:m/E:m/rA:31cCCCCCCCCCCCN+NOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s5s9s10;w7;s6s7;s12;s1;s2;s3;s4;s7;s8;s8;s8;s9;s9;s9;s10;s10;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;-2,-1,0;1,-1,0;-1,-1,0;0,-1,0;-.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;-2,-1.5,0;-2,-.5,0;-2.5,-1,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-.5,0;-1,-1.5,0;0,-1.5,0;.433,3.2604,0;-1.7321,5.5104,0;-.433,4.7604,0;
Duplicates	CHEMBL100899_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100899_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100899_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100899_s0_p7_t0.sdf