CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01976 (2223)

Formula C₁₄H₁₁N

MW 193.25

InChIKey YUENFNPLGJCNRB-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 64.73408

PM7_Total_Energy_ev -2053.59199

PM7_Electronic_Energy_ev -12694.26665

PM7_Dipole_Debye 2.30295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.676

PM7_LUMO_Energy_ev -1.189

PM7_COSMO_Area_square_ang 223.2

PM7_COSMO_Volue_cubic_ang 237.2

PM7_Electron_Affinity_ev 1.189

PM7_Ionization_Energy_ev 7.676

PM7_Energy_Gap_ev 6.487

PM7_Global_Hardness_ev 3.2435

PM7_Global_Softness_ev 0.3083089255433945

PM7_Chemical_Potential_ev -4.4325

PM7_Electronigativity_ev 4.4325

PM7_Back_Donation_Energy_ev -0.810875

PM7_Electrophilicity_ev 3.0286814012640666

OPENEYE_Name anthracen-1-amine

SMILES c1ccc2cc3c(cccc3N)cc2c1

Canonical_SMILES Nc1cccc2c1cc1ccccc1c2

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

InChI_3D 1S/C14H11N/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)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;d3;s3;;;d4s8;d5s9s10;s6d8;d9s12;d7s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;/rC:;0,1.0056,0;5.2158,.0003,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3415,1.5149,0;4.3398,2.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6486,-.2501,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,1.2581,0;2.6033,-.9989,0;2.5999,2.0123,0;3.9063,2.7641,0;4.7723,2.7656,0;

Duplicates DB01976

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01976.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01976.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01976.sdf

Formula	C₁₄H₁₁N
MW	193.25
InChIKey	YUENFNPLGJCNRB-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	64.73408
PM7_Total_Energy_ev	-2053.59199
PM7_Electronic_Energy_ev	-12694.26665
PM7_Dipole_Debye	2.30295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.676
PM7_LUMO_Energy_ev	-1.189
PM7_COSMO_Area_square_ang	223.2
PM7_COSMO_Volue_cubic_ang	237.2
PM7_Electron_Affinity_ev	1.189
PM7_Ionization_Energy_ev	7.676
PM7_Energy_Gap_ev	6.487
PM7_Global_Hardness_ev	3.2435
PM7_Global_Softness_ev	0.3083089255433945
PM7_Chemical_Potential_ev	-4.4325
PM7_Electronigativity_ev	4.4325
PM7_Back_Donation_Energy_ev	-0.810875
PM7_Electrophilicity_ev	3.0286814012640666
OPENEYE_Name	anthracen-1-amine
SMILES	c1ccc2cc3c(cccc3N)cc2c1
Canonical_SMILES	Nc1cccc2c1cc1ccccc1c2
InChI	1/C14H11N/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9H,15H2
InChI_3D	1S/C14H11N/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)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;d3;s3;;;d4s8;d5s9s10;s6d8;d9s12;d7s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;/rC:;0,1.0056,0;5.2158,.0003,0;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3415,1.5149,0;4.3398,2.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6486,-.2501,0;.8677,-.9978,0;.8679,2.0134,0;4.3417,-1.0013,0;5.6486,1.2581,0;2.6033,-.9989,0;2.5999,2.0123,0;3.9063,2.7641,0;4.7723,2.7656,0;
Duplicates	DB01976
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01976.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01976.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01976.sdf