CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34260 (10812)

Formula C₁₄H₁₁N

MW 193.25

InChIKey YCSBALJAGZKWFF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 4.1564

PSA 26.02

MR 65.8584

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.26241

PM7_Total_Energy_ev -2053.62192

PM7_Electronic_Energy_ev -12569.84089

PM7_Dipole_Debye 2.38887

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.741

PM7_LUMO_Energy_ev -1.19

PM7_COSMO_Area_square_ang 225.21

PM7_COSMO_Volue_cubic_ang 236.79

PM7_Electron_Affinity_ev 1.19

PM7_Ionization_Energy_ev 7.741

PM7_Energy_Gap_ev 6.551

PM7_Global_Hardness_ev 3.2755

PM7_Global_Softness_ev 0.3052969012364524

PM7_Chemical_Potential_ev -4.4655

PM7_Electronigativity_ev 4.4655

PM7_Back_Donation_Energy_ev -0.818875

PM7_Electrophilicity_ev 3.0439154709204703

OPENEYE_Name anthracen-2-amine

SMILES c1ccc2cc3cc(ccc3cc2c1)N

Canonical_SMILES Nc1ccc2c(c1)cc1c(c2)cccc1

InChI 1/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2

InChI_3D 1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/rA:26nCCCCCCCCCCCCCCNHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s7;d4s8s10;s5d7;d8s9s12;s6d9;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2158,.0003,0;2.6038,-.4989,0;2.6012,1.5123,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2154,1.0084,0;6.0817,1.5078,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,-.2501,0;2.6033,-.9989,0;2.5999,2.0123,0;4.3406,2.0149,0;6.0821,2.0078,0;6.5146,1.2576,0;

Duplicates ChEBI34260

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34260.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34260.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34260.sdf

Formula	C₁₄H₁₁N
MW	193.25
InChIKey	YCSBALJAGZKWFF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	4.1564
PSA	26.02
MR	65.8584
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.26241
PM7_Total_Energy_ev	-2053.62192
PM7_Electronic_Energy_ev	-12569.84089
PM7_Dipole_Debye	2.38887
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.741
PM7_LUMO_Energy_ev	-1.19
PM7_COSMO_Area_square_ang	225.21
PM7_COSMO_Volue_cubic_ang	236.79
PM7_Electron_Affinity_ev	1.19
PM7_Ionization_Energy_ev	7.741
PM7_Energy_Gap_ev	6.551
PM7_Global_Hardness_ev	3.2755
PM7_Global_Softness_ev	0.3052969012364524
PM7_Chemical_Potential_ev	-4.4655
PM7_Electronigativity_ev	4.4655
PM7_Back_Donation_Energy_ev	-0.818875
PM7_Electrophilicity_ev	3.0439154709204703
OPENEYE_Name	anthracen-2-amine
SMILES	c1ccc2cc3cc(ccc3cc2c1)N
Canonical_SMILES	Nc1ccc2c(c1)cc1c(c2)cccc1
InChI	1/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2
InChI_3D	1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/rA:26nCCCCCCCCCCCCCCNHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s7;d4s8s10;s5d7;d8s9s12;s6d9;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2158,.0003,0;2.6038,-.4989,0;2.6012,1.5123,0;4.3415,1.5149,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;5.2154,1.0084,0;6.0817,1.5078,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,-.2501,0;2.6033,-.9989,0;2.5999,2.0123,0;4.3406,2.0149,0;6.0821,2.0078,0;6.5146,1.2576,0;
Duplicates	ChEBI34260
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34260.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34260.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34260.sdf