CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194794_p0 (107978)

Formula C₁₁H₁₁NO

MW 173.21

InChIKey NCGHHPAVCSSDMJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 3.1056

PSA 39.16

MR 51.8174

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.10382

PM7_Total_Energy_ev -1979.88315

PM7_Electronic_Energy_ev -11005.26773

PM7_Dipole_Debye 2.03731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 213.05

PM7_COSMO_Volue_cubic_ang 217.13

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -4.732

PM7_Electronigativity_ev 4.732

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 2.6991108968177433

OPENEYE_Name [3-(2-furyl)phenyl]methanamine

SMILES c1cc(cc(c1)CN)c2ccco2

Canonical_SMILES NCc1cccc(c1)c1ccco1

InChI 1/C11H11NO/c12-8-9-3-1-4-10(7-9)11-5-2-6-13-11/h1-7H,8,12H2

InChI_3D 1S/C11H11NO/c12-8-9-3-1-4-10(7-9)11-5-2-6-13-11/h1-7H,8,12H2

AuxInfo 1/0/N:1,2,4,3,5,7,6,11,9,8,10,12,13/rA:24nCCCCCCCCCCCNOHHHHHHHHHHH/rB:;d1;s1;s2;;d2;s3d6;d4s6;d5s8;s9;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;/rC:3.4257,2.5489,0;;2.4755,2.2371,0;4.1727,1.8763,0;1.0015,0,0;3.0118,.5869,0;-.3065,.9518,0;2.2648,1.2595,0;3.9696,.8919,0;1.3133,.9518,0;4.7128,.2228,0;5.4559,-.4463,0;.5008,1.5426,0;3.5289,3.0381,0;-.2944,-.4041,0;2.1039,2.5716,0;4.6478,2.0323,0;1.2949,-.4049,0;2.9065,.0981,0;-.7821,1.1061,0;5.0473,.5944,0;4.3782,-.1488,0;5.9315,-.2917,0;5.352,-.9353,0;

Duplicates ChEBI194794_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194794_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194794_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194794_p0.sdf

Formula	C₁₁H₁₁NO
MW	173.21
InChIKey	NCGHHPAVCSSDMJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	3.1056
PSA	39.16
MR	51.8174
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.10382
PM7_Total_Energy_ev	-1979.88315
PM7_Electronic_Energy_ev	-11005.26773
PM7_Dipole_Debye	2.03731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	213.05
PM7_COSMO_Volue_cubic_ang	217.13
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-4.732
PM7_Electronigativity_ev	4.732
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	2.6991108968177433
OPENEYE_Name	[3-(2-furyl)phenyl]methanamine
SMILES	c1cc(cc(c1)CN)c2ccco2
Canonical_SMILES	NCc1cccc(c1)c1ccco1
InChI	1/C11H11NO/c12-8-9-3-1-4-10(7-9)11-5-2-6-13-11/h1-7H,8,12H2
InChI_3D	1S/C11H11NO/c12-8-9-3-1-4-10(7-9)11-5-2-6-13-11/h1-7H,8,12H2
AuxInfo	1/0/N:1,2,4,3,5,7,6,11,9,8,10,12,13/rA:24nCCCCCCCCCCCNOHHHHHHHHHHH/rB:;d1;s1;s2;;d2;s3d6;d4s6;d5s8;s9;s11;s7s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;/rC:3.4257,2.5489,0;;2.4755,2.2371,0;4.1727,1.8763,0;1.0015,0,0;3.0118,.5869,0;-.3065,.9518,0;2.2648,1.2595,0;3.9696,.8919,0;1.3133,.9518,0;4.7128,.2228,0;5.4559,-.4463,0;.5008,1.5426,0;3.5289,3.0381,0;-.2944,-.4041,0;2.1039,2.5716,0;4.6478,2.0323,0;1.2949,-.4049,0;2.9065,.0981,0;-.7821,1.1061,0;5.0473,.5944,0;4.3782,-.1488,0;5.9315,-.2917,0;5.352,-.9353,0;
Duplicates	ChEBI194794_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194794_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194794_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194794_p0.sdf