CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194885 (108074)

Formula C₁₁H₁₂N₂O

MW 188.23

InChIKey ZSCUWVQXQDCSRV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 1.45988

PSA 36.26

MR 56.884

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.81943

PM7_Total_Energy_ev -2179.52955

PM7_Electronic_Energy_ev -12632.01894

PM7_Dipole_Debye 5.26698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.648

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 224.83

PM7_COSMO_Volue_cubic_ang 235.19

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 8.648

PM7_Energy_Gap_ev 8.156

PM7_Global_Hardness_ev 4.078

PM7_Global_Softness_ev 0.24521824423737126

PM7_Chemical_Potential_ev -4.57

PM7_Electronigativity_ev 4.57

PM7_Back_Donation_Energy_ev -1.0195

PM7_Electrophilicity_ev 2.5606792545365376

OPENEYE_Name 4-morpholinobenzonitrile

SMILES C(#N)c1ccc(cc1)N2CCOCC2

Canonical_SMILES N#Cc1ccc(cc1)N1CCOCC1

InChI 1/C11H12N2O/c12-9-10-1-3-11(4-2-10)13-5-7-14-8-6-13/h1-4H,5-8H2

InChI_3D 1S/C11H12N2O/c12-9-10-1-3-11(4-2-10)13-5-7-14-8-6-13/h1-4H,5-8H2

AuxInfo 1/0/N:2,3,4,5,8,9,10,11,1,6,7,12,13,14/E:(1,2)(3,4)(5,6)(7,8)/rA:26nCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;;s8;s9;t1;s7s8s9;s10s11;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;/rC:.8675,-4.5079,0;0,-3.0104,0;1.735,-3.0104,0;0,-2.0052,0;1.735,-2.0052,0;.8675,-3.5079,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-5.5079,0;.8675,-.4975,0;.8675,1.5129,0;-.4326,-3.261,0;2.1677,-3.261,0;-.4337,-1.7565,0;2.1687,-1.7565,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;

Duplicates ChEBI194885

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194885.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194885.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194885.sdf

Formula	C₁₁H₁₂N₂O
MW	188.23
InChIKey	ZSCUWVQXQDCSRV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	1.45988
PSA	36.26
MR	56.884
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.81943
PM7_Total_Energy_ev	-2179.52955
PM7_Electronic_Energy_ev	-12632.01894
PM7_Dipole_Debye	5.26698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.648
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	224.83
PM7_COSMO_Volue_cubic_ang	235.19
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	8.648
PM7_Energy_Gap_ev	8.156
PM7_Global_Hardness_ev	4.078
PM7_Global_Softness_ev	0.24521824423737126
PM7_Chemical_Potential_ev	-4.57
PM7_Electronigativity_ev	4.57
PM7_Back_Donation_Energy_ev	-1.0195
PM7_Electrophilicity_ev	2.5606792545365376
OPENEYE_Name	4-morpholinobenzonitrile
SMILES	C(#N)c1ccc(cc1)N2CCOCC2
Canonical_SMILES	N#Cc1ccc(cc1)N1CCOCC1
InChI	1/C11H12N2O/c12-9-10-1-3-11(4-2-10)13-5-7-14-8-6-13/h1-4H,5-8H2
InChI_3D	1S/C11H12N2O/c12-9-10-1-3-11(4-2-10)13-5-7-14-8-6-13/h1-4H,5-8H2
AuxInfo	1/0/N:2,3,4,5,8,9,10,11,1,6,7,12,13,14/E:(1,2)(3,4)(5,6)(7,8)/rA:26nCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;;s8;s9;t1;s7s8s9;s10s11;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;/rC:.8675,-4.5079,0;0,-3.0104,0;1.735,-3.0104,0;0,-2.0052,0;1.735,-2.0052,0;.8675,-3.5079,0;.8675,-1.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-5.5079,0;.8675,-.4975,0;.8675,1.5129,0;-.4326,-3.261,0;2.1677,-3.261,0;-.4337,-1.7565,0;2.1687,-1.7565,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;
Duplicates	ChEBI194885
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194885.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194885.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194885.sdf