CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194791 (107974)

Formula C₁₀H₉NO

MW 159.19

InChIKey QSKZDXHSTLCYPB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 3.11

PSA 39.16

MR 48.5484

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.04436

PM7_Total_Energy_ev -1830.2011

PM7_Electronic_Energy_ev -9549.53445

PM7_Dipole_Debye 2.78356

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.115

PM7_LUMO_Energy_ev -0.106

PM7_COSMO_Area_square_ang 194.38

PM7_COSMO_Volue_cubic_ang 194.69

PM7_Electron_Affinity_ev 0.106

PM7_Ionization_Energy_ev 8.115

PM7_Energy_Gap_ev 8.009

PM7_Global_Hardness_ev 4.0045

PM7_Global_Softness_ev 0.24971906605069297

PM7_Chemical_Potential_ev -4.1105

PM7_Electronigativity_ev 4.1105

PM7_Back_Donation_Energy_ev -1.001125

PM7_Electrophilicity_ev 2.1096529217130726

OPENEYE_Name 4-(2-furyl)aniline

SMILES c1cc(oc1)c2ccc(cc2)N

Canonical_SMILES Nc1ccc(cc1)c1ccco1

InChI 1/C10H9NO/c11-9-5-3-8(4-6-9)10-2-1-7-12-10/h1-7H,11H2

InChI_3D 1S/C10H9NO/c11-9-5-3-8(4-6-9)10-2-1-7-12-10/h1-7H,11H2

AuxInfo 1/0/N:1,6,2,3,4,5,7,8,9,10,11,12/E:(3,4)(5,6)/rA:21nCCCCCCCCCCNOHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6s8;s9;s7s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;/rC:;3.0051,.5871,0;2.4712,2.238,0;3.9615,.8964,0;3.4277,2.5473,0;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;4.1777,1.8781,0;1.3133,.9518,0;5.1291,2.1857,0;.5008,1.5426,0;-.2944,-.4041,0;2.8997,.0984,0;2.0996,2.5725,0;4.3316,.5602,0;3.5309,3.0365,0;1.2949,-.4049,0;-.7821,1.1061,0;5.5003,1.8506,0;5.2338,2.6747,0;

Duplicates ChEBI194791

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194791.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194791.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194791.sdf

Formula	C₁₀H₉NO
MW	159.19
InChIKey	QSKZDXHSTLCYPB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	3.11
PSA	39.16
MR	48.5484
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.04436
PM7_Total_Energy_ev	-1830.2011
PM7_Electronic_Energy_ev	-9549.53445
PM7_Dipole_Debye	2.78356
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.115
PM7_LUMO_Energy_ev	-0.106
PM7_COSMO_Area_square_ang	194.38
PM7_COSMO_Volue_cubic_ang	194.69
PM7_Electron_Affinity_ev	0.106
PM7_Ionization_Energy_ev	8.115
PM7_Energy_Gap_ev	8.009
PM7_Global_Hardness_ev	4.0045
PM7_Global_Softness_ev	0.24971906605069297
PM7_Chemical_Potential_ev	-4.1105
PM7_Electronigativity_ev	4.1105
PM7_Back_Donation_Energy_ev	-1.001125
PM7_Electrophilicity_ev	2.1096529217130726
OPENEYE_Name	4-(2-furyl)aniline
SMILES	c1cc(oc1)c2ccc(cc2)N
Canonical_SMILES	Nc1ccc(cc1)c1ccco1
InChI	1/C10H9NO/c11-9-5-3-8(4-6-9)10-2-1-7-12-10/h1-7H,11H2
InChI_3D	1S/C10H9NO/c11-9-5-3-8(4-6-9)10-2-1-7-12-10/h1-7H,11H2
AuxInfo	1/0/N:1,6,2,3,4,5,7,8,9,10,11,12/E:(3,4)(5,6)/rA:21nCCCCCCCCCCNOHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6s8;s9;s7s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;/rC:;3.0051,.5871,0;2.4712,2.238,0;3.9615,.8964,0;3.4277,2.5473,0;1.0015,0,0;-.3065,.9518,0;2.2648,1.2595,0;4.1777,1.8781,0;1.3133,.9518,0;5.1291,2.1857,0;.5008,1.5426,0;-.2944,-.4041,0;2.8997,.0984,0;2.0996,2.5725,0;4.3316,.5602,0;3.5309,3.0365,0;1.2949,-.4049,0;-.7821,1.1061,0;5.5003,1.8506,0;5.2338,2.6747,0;
Duplicates	ChEBI194791
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194791.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194791.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194791.sdf