CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111198 (12174)

Formula C₁₁H₁₃NO

MW 175.23

InChIKey AUSRFKVPUCQCCN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 2.7787

PSA 29.43

MR 53.7695

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.40591

PM7_Total_Energy_ev -2007.47736

PM7_Electronic_Energy_ev -11729.27804

PM7_Dipole_Debye 2.03658

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.628

PM7_LUMO_Energy_ev -0.228

PM7_COSMO_Area_square_ang 218.44

PM7_COSMO_Volue_cubic_ang 231.66

PM7_Electron_Affinity_ev 0.228

PM7_Ionization_Energy_ev 9.628

PM7_Energy_Gap_ev 9.4

PM7_Global_Hardness_ev 4.7

PM7_Global_Softness_ev 0.2127659574468085

PM7_Chemical_Potential_ev -4.928

PM7_Electronigativity_ev 4.928

PM7_Back_Donation_Energy_ev -1.175

PM7_Electrophilicity_ev 2.5835302127659574

OPENEYE_Name 1,3-diethyl-2-isocyanato-benzene

SMILES C(=Nc1c(cccc1CC)CC)=O

Canonical_SMILES CCc1cccc(c1N=C=O)CC

InChI 1/C11H13NO/c1-3-9-6-5-7-10(4-2)11(9)12-8-13/h5-7H,3-4H2,1-2H3

InChI_3D 1S/C11H13NO/c1-3-9-6-5-7-10(4-2)11(9)12-8-13/h5-7H,3-4H2,1-2H3

AuxInfo 1/0/N:8,9,10,11,2,3,4,1,5,6,7,12,13/E:(1,2)(3,4)(6,7)(9,10)/rA:26nCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;s5s8;s6s9;d1s7;d1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:.866,3.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;1.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;

Duplicates CHEMBL111198

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111198.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111198.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111198.sdf

Formula	C₁₁H₁₃NO
MW	175.23
InChIKey	AUSRFKVPUCQCCN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	2.7787
PSA	29.43
MR	53.7695
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.40591
PM7_Total_Energy_ev	-2007.47736
PM7_Electronic_Energy_ev	-11729.27804
PM7_Dipole_Debye	2.03658
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.628
PM7_LUMO_Energy_ev	-0.228
PM7_COSMO_Area_square_ang	218.44
PM7_COSMO_Volue_cubic_ang	231.66
PM7_Electron_Affinity_ev	0.228
PM7_Ionization_Energy_ev	9.628
PM7_Energy_Gap_ev	9.4
PM7_Global_Hardness_ev	4.7
PM7_Global_Softness_ev	0.2127659574468085
PM7_Chemical_Potential_ev	-4.928
PM7_Electronigativity_ev	4.928
PM7_Back_Donation_Energy_ev	-1.175
PM7_Electrophilicity_ev	2.5835302127659574
OPENEYE_Name	1,3-diethyl-2-isocyanato-benzene
SMILES	C(=Nc1c(cccc1CC)CC)=O
Canonical_SMILES	CCc1cccc(c1N=C=O)CC
InChI	1/C11H13NO/c1-3-9-6-5-7-10(4-2)11(9)12-8-13/h5-7H,3-4H2,1-2H3
InChI_3D	1S/C11H13NO/c1-3-9-6-5-7-10(4-2)11(9)12-8-13/h5-7H,3-4H2,1-2H3
AuxInfo	1/0/N:8,9,10,11,2,3,4,1,5,6,7,12,13/E:(1,2)(3,4)(6,7)(9,10)/rA:26nCCCCCCCCCCCNOHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;s5s8;s6s9;d1s7;d1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:.866,3.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;1.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;
Duplicates	CHEMBL111198
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111198.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111198.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111198.sdf