CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106238_p7 (6557)

Formula C₇H₁₀NO

MW 124.16

InChIKey DAKOVWLRNPFXDL-FXEVJJIXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 0.5347

PSA 40.78

MR 37.5711

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.6438

PM7_Total_Energy_ev -1467.94033

PM7_Electronic_Energy_ev -7099.71143

PM7_Dipole_Debye 10.98448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.473

PM7_LUMO_Energy_ev -4.401

PM7_COSMO_Area_square_ang 168.72

PM7_COSMO_Volue_cubic_ang 164.15

PM7_Electron_Affinity_ev 4.401

PM7_Ionization_Energy_ev 12.473

PM7_Energy_Gap_ev 8.072

PM7_Global_Hardness_ev 4.036

PM7_Global_Softness_ev 0.24777006937561943

PM7_Chemical_Potential_ev -8.437

PM7_Electronigativity_ev 8.437

PM7_Back_Donation_Energy_ev -1.009

PM7_Electrophilicity_ev 8.818504583746284

OPENEYE_Name 2-(2-furyl)allylammonium

SMILES c1cc(oc1)C(=C)C[NH3+]

Canonical_SMILES [NH3+]CC(=C)c1ccco1

InChI 1/C7H9NO/c1-6(5-8)7-3-2-4-9-7/h2-4H,1,5,8H2/p+1/fC7H10NO/h8H/q+1

InChI_3D 1S/C7H9NO/c1-6(5-8)7-3-2-4-9-7/h2-4H,1,5,8H2/p+1

AuxInfo 1/1/N:5,1,2,3,7,6,4,8,9/F:m/rA:19nCCCCCCCN+OHHHHHHHHHH/rB:s1;d1;d2;;s4d5;s6;s7;s3s4;s1;s2;s3;s5;s5;s7;s7;s8;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.7206,.8201,0;2.9784,1.4902,0;3.1877,2.4681,0;3.397,3.446,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;4.1964,.9739,0;3.616,.3311,0;2.6988,2.5727,0;3.6766,2.3635,0;2.908,3.5506,0;3.8859,3.3413,0;3.5016,3.9349,0;

Duplicates CHEMBL106238_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106238_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106238_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106238_p7.sdf

Formula	C₇H₁₀NO
MW	124.16
InChIKey	DAKOVWLRNPFXDL-FXEVJJIXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	0.5347
PSA	40.78
MR	37.5711
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.6438
PM7_Total_Energy_ev	-1467.94033
PM7_Electronic_Energy_ev	-7099.71143
PM7_Dipole_Debye	10.98448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.473
PM7_LUMO_Energy_ev	-4.401
PM7_COSMO_Area_square_ang	168.72
PM7_COSMO_Volue_cubic_ang	164.15
PM7_Electron_Affinity_ev	4.401
PM7_Ionization_Energy_ev	12.473
PM7_Energy_Gap_ev	8.072
PM7_Global_Hardness_ev	4.036
PM7_Global_Softness_ev	0.24777006937561943
PM7_Chemical_Potential_ev	-8.437
PM7_Electronigativity_ev	8.437
PM7_Back_Donation_Energy_ev	-1.009
PM7_Electrophilicity_ev	8.818504583746284
OPENEYE_Name	2-(2-furyl)allylammonium
SMILES	c1cc(oc1)C(=C)C[NH3+]
Canonical_SMILES	[NH3+]CC(=C)c1ccco1
InChI	1/C7H9NO/c1-6(5-8)7-3-2-4-9-7/h2-4H,1,5,8H2/p+1/fC7H10NO/h8H/q+1
InChI_3D	1S/C7H9NO/c1-6(5-8)7-3-2-4-9-7/h2-4H,1,5,8H2/p+1
AuxInfo	1/1/N:5,1,2,3,7,6,4,8,9/F:m/rA:19nCCCCCCCN+OHHHHHHHHHH/rB:s1;d1;d2;;s4d5;s6;s7;s3s4;s1;s2;s3;s5;s5;s7;s7;s8;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.7206,.8201,0;2.9784,1.4902,0;3.1877,2.4681,0;3.397,3.446,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;4.1964,.9739,0;3.616,.3311,0;2.6988,2.5727,0;3.6766,2.3635,0;2.908,3.5506,0;3.8859,3.3413,0;3.5016,3.9349,0;
Duplicates	CHEMBL106238_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106238_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106238_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106238_p7.sdf