CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107894 (8449)

Formula C₈H₈N₂O

MW 148.16

InChIKey MAYBZGKWHOVSAQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 1.73028

PSA 59.04

MR 42.0534

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.68454

PM7_Total_Energy_ev -1757.27285

PM7_Electronic_Energy_ev -8669.15801

PM7_Dipole_Debye 5.07432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -0.756

PM7_COSMO_Area_square_ang 185.25

PM7_COSMO_Volue_cubic_ang 184.34

PM7_Electron_Affinity_ev 0.756

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 8.056

PM7_Global_Hardness_ev 4.028

PM7_Global_Softness_ev 0.24826216484607747

PM7_Chemical_Potential_ev -4.784

PM7_Electronigativity_ev 4.784

PM7_Back_Donation_Energy_ev -1.007

PM7_Electrophilicity_ev 2.840945382323734

OPENEYE_Name 3-amino-4-methoxy-benzonitrile

SMILES C(#N)c1ccc(c(c1)N)OC

Canonical_SMILES N#Cc1ccc(c(c1)N)OC

InChI 1/C8H8N2O/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4H,10H2,1H3

InChI_3D 1S/C8H8N2O/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4H,10H2,1H3

AuxInfo 1/0/N:8,2,3,4,1,5,6,7,9,10,11/rA:19nCCCCCCCCNNOHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;t1;s6;s7s8;s2;s3;s4;s8;s8;s8;s10;s10;/rC:0,-1,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;0,-2,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.7365,2.5001,0;2.1673,1.7489,0;

Duplicates CHEMBL107894

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107894.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107894.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107894.sdf

Formula	C₈H₈N₂O
MW	148.16
InChIKey	MAYBZGKWHOVSAQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	1.73028
PSA	59.04
MR	42.0534
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.68454
PM7_Total_Energy_ev	-1757.27285
PM7_Electronic_Energy_ev	-8669.15801
PM7_Dipole_Debye	5.07432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-0.756
PM7_COSMO_Area_square_ang	185.25
PM7_COSMO_Volue_cubic_ang	184.34
PM7_Electron_Affinity_ev	0.756
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	8.056
PM7_Global_Hardness_ev	4.028
PM7_Global_Softness_ev	0.24826216484607747
PM7_Chemical_Potential_ev	-4.784
PM7_Electronigativity_ev	4.784
PM7_Back_Donation_Energy_ev	-1.007
PM7_Electrophilicity_ev	2.840945382323734
OPENEYE_Name	3-amino-4-methoxy-benzonitrile
SMILES	C(#N)c1ccc(c(c1)N)OC
Canonical_SMILES	N#Cc1ccc(c(c1)N)OC
InChI	1/C8H8N2O/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4H,10H2,1H3
InChI_3D	1S/C8H8N2O/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4H,10H2,1H3
AuxInfo	1/0/N:8,2,3,4,1,5,6,7,9,10,11/rA:19nCCCCCCCCNNOHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;t1;s6;s7s8;s2;s3;s4;s8;s8;s8;s10;s10;/rC:0,-1,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.866,3.5104,0;0,-2,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.7365,2.5001,0;2.1673,1.7489,0;
Duplicates	CHEMBL107894
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107894.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107894.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107894.sdf