CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100899_s0_p0_t0 (944)

Formula C₁₁H₁₆N₂O

MW 192.26

InChIKey AZLFXTDKWCBSKH-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 5

Unbranched_Chain 4

Chiral_Centers 1

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 3.43

logP 3.1025

PSA 44.62

MR 59.5492

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.23009

PM7_Total_Energy_ev -2233.62109

PM7_Electronic_Energy_ev -13204.03433

PM7_Dipole_Debye 2.33328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.387

PM7_LUMO_Energy_ev -0.08

PM7_COSMO_Area_square_ang 243.87

PM7_COSMO_Volue_cubic_ang 254.82

PM7_Electron_Affinity_ev 0.08

PM7_Ionization_Energy_ev 8.387

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -4.2335

PM7_Electronigativity_ev 4.2335

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 2.1575204345732515

OPENEYE_Name ~{N}'-hydroxy-~{N}-[4-[(1~{R})-1-methylpropyl]phenyl]formamidine

SMILES c1cc(ccc1C(C)CC)NC=NO

Canonical_SMILES CC[C@H](c1ccc(cc1)N/C=N/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)/f/h12H

InChI_3D 1S/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)/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:30cCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL100899_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100899_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100899_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100899_s0_p0_t0.sdf

Formula	C₁₁H₁₆N₂O
MW	192.26
InChIKey	AZLFXTDKWCBSKH-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	5
Unbranched_Chain	4
Chiral_Centers	1
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	3.43
logP	3.1025
PSA	44.62
MR	59.5492
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.23009
PM7_Total_Energy_ev	-2233.62109
PM7_Electronic_Energy_ev	-13204.03433
PM7_Dipole_Debye	2.33328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.387
PM7_LUMO_Energy_ev	-0.08
PM7_COSMO_Area_square_ang	243.87
PM7_COSMO_Volue_cubic_ang	254.82
PM7_Electron_Affinity_ev	0.08
PM7_Ionization_Energy_ev	8.387
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-4.2335
PM7_Electronigativity_ev	4.2335
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	2.1575204345732515
OPENEYE_Name	~{N}'-hydroxy-~{N}-[4-[(1~{R})-1-methylpropyl]phenyl]formamidine
SMILES	c1cc(ccc1C(C)CC)NC=NO
Canonical_SMILES	CC[C@H](c1ccc(cc1)N/C=N/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)/f/h12H
InChI_3D	1S/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)/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:30cCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL100899_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100899_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100899_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100899_s0_p0_t0.sdf