CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50472 (14421)

Formula C₁₄H₁₁N

MW 193.25

InChIKey LHNICELDCMPPDE-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 66.32486

PM7_Total_Energy_ev -2053.51566

PM7_Electronic_Energy_ev -12783.23722

PM7_Dipole_Debye 2.53656

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.51

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 221.49

PM7_COSMO_Volue_cubic_ang 236.94

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 7.51

PM7_Energy_Gap_ev 6.447

PM7_Global_Hardness_ev 3.2235

PM7_Global_Softness_ev 0.3102218085931441

PM7_Chemical_Potential_ev -4.2865

PM7_Electronigativity_ev 4.2865

PM7_Back_Donation_Energy_ev -0.805875

PM7_Electrophilicity_ev 2.850020513417093

OPENEYE_Name anthracen-9-amine

SMILES c1ccc2c(c1)cc3ccccc3c2N

Canonical_SMILES Nc1c2ccccc2cc2c1cccc2

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:26nCCCCCCCCCCCCCCNHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d5s9;s6d9;d7s10;s8s11;s12d13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;/rC:;5.2158,.0003,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;.8679,1.5134,0;4.3415,1.5149,0;2.6038,-.4989,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;2.6012,1.5123,0;2.5985,2.5123,0;-.4327,-.2506,0;5.6486,-.2501,0;-.4337,1.2543,0;5.6486,1.2581,0;.8677,-.9978,0;4.3417,-1.0013,0;.8679,2.0134,0;4.3406,2.0149,0;2.6033,-.9989,0;2.1649,2.7611,0;3.0309,2.7635,0;

Duplicates ChEBI50472

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50472.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50472.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50472.sdf

Formula	C₁₄H₁₁N
MW	193.25
InChIKey	LHNICELDCMPPDE-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	66.32486
PM7_Total_Energy_ev	-2053.51566
PM7_Electronic_Energy_ev	-12783.23722
PM7_Dipole_Debye	2.53656
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.51
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	221.49
PM7_COSMO_Volue_cubic_ang	236.94
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	7.51
PM7_Energy_Gap_ev	6.447
PM7_Global_Hardness_ev	3.2235
PM7_Global_Softness_ev	0.3102218085931441
PM7_Chemical_Potential_ev	-4.2865
PM7_Electronigativity_ev	4.2865
PM7_Back_Donation_Energy_ev	-0.805875
PM7_Electrophilicity_ev	2.850020513417093
OPENEYE_Name	anthracen-9-amine
SMILES	c1ccc2c(c1)cc3ccccc3c2N
Canonical_SMILES	Nc1c2ccccc2cc2c1cccc2
InChI	1/C14H11N/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,15H2
InChI_3D	1S/C14H11N/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,15H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/rA:26nCCCCCCCCCCCCCCNHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;d5s9;s6d9;d7s10;s8s11;s12d13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;/rC:;5.2158,.0003,0;0,1.0056,0;5.2154,1.0084,0;.8679,-.4978,0;4.3422,-.5013,0;.8679,1.5134,0;4.3415,1.5149,0;2.6038,-.4989,0;1.7371,0,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;2.6012,1.5123,0;2.5985,2.5123,0;-.4327,-.2506,0;5.6486,-.2501,0;-.4337,1.2543,0;5.6486,1.2581,0;.8677,-.9978,0;4.3417,-1.0013,0;.8679,2.0134,0;4.3406,2.0149,0;2.6033,-.9989,0;2.1649,2.7611,0;3.0309,2.7635,0;
Duplicates	ChEBI50472
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50472.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50472.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50472.sdf