CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100917_p0_t0 (967)

Formula C₁₁H₁₆N₂O

MW 192.26

InChIKey AXRLOUATLDLSKJ-NDKGDYFDNA-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 2.24

logP 3.0587

PSA 44.62

MR 58.5692

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.05299

PM7_Total_Energy_ev -2232.98088

PM7_Electronic_Energy_ev -13538.22671

PM7_Dipole_Debye 2.95463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev 0.258

PM7_COSMO_Area_square_ang 243.51

PM7_COSMO_Volue_cubic_ang 253.95

PM7_Electron_Affinity_ev -0.258

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 9.1

PM7_Global_Hardness_ev 4.55

PM7_Global_Softness_ev 0.21978021978021978

PM7_Chemical_Potential_ev -4.292

PM7_Electronigativity_ev 4.292

PM7_Back_Donation_Energy_ev -1.1375

PM7_Electrophilicity_ev 2.024314725274725

OPENEYE_Name ~{N}'-(2-butylphenyl)-~{N}-hydroxy-formamidine

SMILES c1ccc(c(c1)CCCC)N=CNO

Canonical_SMILES CCCCc1ccccc1/N=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)/f/h13H

InChI_3D 1S/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)

AuxInfo 1/1/N:8,10,11,1,2,9,3,4,7,5,6,12,13,14/F:m/rA:30nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL100917_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100917_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100917_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100917_p0_t0.sdf

Formula	C₁₁H₁₆N₂O
MW	192.26
InChIKey	AXRLOUATLDLSKJ-NDKGDYFDNA-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	2.24
logP	3.0587
PSA	44.62
MR	58.5692
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.05299
PM7_Total_Energy_ev	-2232.98088
PM7_Electronic_Energy_ev	-13538.22671
PM7_Dipole_Debye	2.95463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	0.258
PM7_COSMO_Area_square_ang	243.51
PM7_COSMO_Volue_cubic_ang	253.95
PM7_Electron_Affinity_ev	-0.258
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	9.1
PM7_Global_Hardness_ev	4.55
PM7_Global_Softness_ev	0.21978021978021978
PM7_Chemical_Potential_ev	-4.292
PM7_Electronigativity_ev	4.292
PM7_Back_Donation_Energy_ev	-1.1375
PM7_Electrophilicity_ev	2.024314725274725
OPENEYE_Name	~{N}'-(2-butylphenyl)-~{N}-hydroxy-formamidine
SMILES	c1ccc(c(c1)CCCC)N=CNO
Canonical_SMILES	CCCCc1ccccc1/N=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)/f/h13H
InChI_3D	1S/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)
AuxInfo	1/1/N:8,10,11,1,2,9,3,4,7,5,6,12,13,14/F:m/rA:30nCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL100917_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100917_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100917_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100917_p0_t0.sdf