CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109470 (10169)

Formula C₁₃H₁₇NO

MW 203.28

InChIKey FEUFNKALUGDEMQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 32

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 4.77

logP 3.9007

PSA 29.43

MR 63.3835

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.1847

PM7_Total_Energy_ev -2307.34566

PM7_Electronic_Energy_ev -15098.4889

PM7_Dipole_Debye 2.10876

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.586

PM7_LUMO_Energy_ev -0.19

PM7_COSMO_Area_square_ang 247.83

PM7_COSMO_Volue_cubic_ang 276.84

PM7_Electron_Affinity_ev 0.19

PM7_Ionization_Energy_ev 9.586

PM7_Energy_Gap_ev 9.396

PM7_Global_Hardness_ev 4.698

PM7_Global_Softness_ev 0.21285653469561516

PM7_Chemical_Potential_ev -4.888

PM7_Electronigativity_ev 4.888

PM7_Back_Donation_Energy_ev -1.1745

PM7_Electrophilicity_ev 2.542842060451256

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

SMILES C(=Nc1c(cccc1C(C)C)C(C)C)=O

Canonical_SMILES CC(c1cccc(c1N=C=O)C(C)C)C

InChI 1/C13H17NO/c1-9(2)11-6-5-7-12(10(3)4)13(11)14-8-15/h5-7,9-10H,1-4H3

InChI_3D 1S/C13H17NO/c1-9(2)11-6-5-7-12(10(3)4)13(11)14-8-15/h5-7,9-10H,1-4H3

AuxInfo 1/0/N:8,9,10,11,2,3,4,1,12,13,5,6,7,14,15/E:(1,2,3,4)(6,7)(9,10)(11,12)/rA:32nCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;;;s5s8s9;s6s10s11;d1s7;d1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:.866,3.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.8831,1.5057,0;-1.8882,3.2407,0;2.8831,1.5057,0;3.2531,2.8707,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,3.0104,0;1.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-2.3219,3.4894,0;-1.4544,2.992,0;-1.6395,3.6745,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;-2.8194,2.6219,0;2.1369,2.807,0;

Duplicates CHEMBL109470

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109470.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109470.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109470.sdf

Formula	C₁₃H₁₇NO
MW	203.28
InChIKey	FEUFNKALUGDEMQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	32
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	4.77
logP	3.9007
PSA	29.43
MR	63.3835
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.1847
PM7_Total_Energy_ev	-2307.34566
PM7_Electronic_Energy_ev	-15098.4889
PM7_Dipole_Debye	2.10876
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.586
PM7_LUMO_Energy_ev	-0.19
PM7_COSMO_Area_square_ang	247.83
PM7_COSMO_Volue_cubic_ang	276.84
PM7_Electron_Affinity_ev	0.19
PM7_Ionization_Energy_ev	9.586
PM7_Energy_Gap_ev	9.396
PM7_Global_Hardness_ev	4.698
PM7_Global_Softness_ev	0.21285653469561516
PM7_Chemical_Potential_ev	-4.888
PM7_Electronigativity_ev	4.888
PM7_Back_Donation_Energy_ev	-1.1745
PM7_Electrophilicity_ev	2.542842060451256
OPENEYE_Name	2-isocyanato-1,3-diisopropyl-benzene
SMILES	C(=Nc1c(cccc1C(C)C)C(C)C)=O
Canonical_SMILES	CC(c1cccc(c1N=C=O)C(C)C)C
InChI	1/C13H17NO/c1-9(2)11-6-5-7-12(10(3)4)13(11)14-8-15/h5-7,9-10H,1-4H3
InChI_3D	1S/C13H17NO/c1-9(2)11-6-5-7-12(10(3)4)13(11)14-8-15/h5-7,9-10H,1-4H3
AuxInfo	1/0/N:8,9,10,11,2,3,4,1,12,13,5,6,7,14,15/E:(1,2,3,4)(6,7)(9,10)(11,12)/rA:32nCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;d5s6;;;;;s5s8s9;s6s10s11;d1s7;d1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:.866,3.5104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.8831,1.5057,0;-1.8882,3.2407,0;2.8831,1.5057,0;3.2531,2.8707,0;-2.3856,2.3732,0;2.3856,2.3732,0;0,3.0104,0;1.7321,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.3168,1.7544,0;-2.4493,1.257,0;-3.1318,1.072,0;-2.3219,3.4894,0;-1.4544,2.992,0;-1.6395,3.6745,0;3.3168,1.7544,0;2.4493,1.257,0;3.1318,1.072,0;3.0044,3.3044,0;3.5018,2.4369,0;3.6869,3.1194,0;-2.8194,2.6219,0;2.1369,2.807,0;
Duplicates	CHEMBL109470
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109470.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109470.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109470.sdf