CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08440 (8043)

Formula C₁₄H₁₁N₃O

MW 237.26

InChIKey AAJXINSCZMZERD-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.8144

PSA 54.88

MR 71.3567

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.16612

PM7_Total_Energy_ev -2721.22765

PM7_Electronic_Energy_ev -17591.03456

PM7_Dipole_Debye 5.03586

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.673

PM7_LUMO_Energy_ev -1.225

PM7_COSMO_Area_square_ang 256.77

PM7_COSMO_Volue_cubic_ang 273.92

PM7_Electron_Affinity_ev 1.225

PM7_Ionization_Energy_ev 8.673

PM7_Energy_Gap_ev 7.448

PM7_Global_Hardness_ev 3.724

PM7_Global_Softness_ev 0.26852846401718583

PM7_Chemical_Potential_ev -4.949

PM7_Electronigativity_ev 4.949

PM7_Back_Donation_Energy_ev -0.931

PM7_Electrophilicity_ev 3.288480263157895

OPENEYE_Name ~{N}-(1,10-phenanthrolin-5-yl)acetamide

SMILES c1cc2cc(c3cccnc3c2nc1)NC(=O)C

Canonical_SMILES CC(=O)Nc1cc2cccnc2c2c1cccn2

InChI 1/C14H11N3O/c1-9(18)17-12-8-10-4-2-6-15-13(10)14-11(12)5-3-7-16-14/h2-8H,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C14H11N3O/c1-9(18)17-12-8-10-4-2-6-15-13(10)14-11(12)5-3-7-16-14/h2-8H,1H3,(H,17,18)

AuxInfo 1/1/N:14,1,2,3,4,6,7,5,13,8,9,12,10,11,15,16,17,18/F:m/rA:29nCCCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3d5;s4;s8;s9d10;s5d9;;s13;d6s10;d7s11;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s17;/rC:;5.0414,-.0275,0;.5098,.866,0;4.5383,.8534,0;2.0203,1.7335,0;.4981,-.8737,0;4.5328,-.9029,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;3.0288,1.7326,0;3.0361,3.4646,0;3.5397,4.3285,0;1.5058,-.8814,0;3.5212,-.8973,0;3.5324,2.5965,0;2.0361,3.4688,0;-.5,.0035,0;5.5414,-.0294,0;.2628,1.3007,0;4.7889,1.2861,0;1.7717,2.1673,0;.2453,-1.3051,0;4.781,-1.3369,0;3.1078,4.5804,0;3.9717,4.0767,0;3.7916,4.7605,0;4.0324,2.5944,0;

Duplicates DB08440

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08440.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08440.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08440.sdf

Formula	C₁₄H₁₁N₃O
MW	237.26
InChIKey	AAJXINSCZMZERD-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.8144
PSA	54.88
MR	71.3567
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.16612
PM7_Total_Energy_ev	-2721.22765
PM7_Electronic_Energy_ev	-17591.03456
PM7_Dipole_Debye	5.03586
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.673
PM7_LUMO_Energy_ev	-1.225
PM7_COSMO_Area_square_ang	256.77
PM7_COSMO_Volue_cubic_ang	273.92
PM7_Electron_Affinity_ev	1.225
PM7_Ionization_Energy_ev	8.673
PM7_Energy_Gap_ev	7.448
PM7_Global_Hardness_ev	3.724
PM7_Global_Softness_ev	0.26852846401718583
PM7_Chemical_Potential_ev	-4.949
PM7_Electronigativity_ev	4.949
PM7_Back_Donation_Energy_ev	-0.931
PM7_Electrophilicity_ev	3.288480263157895
OPENEYE_Name	~{N}-(1,10-phenanthrolin-5-yl)acetamide
SMILES	c1cc2cc(c3cccnc3c2nc1)NC(=O)C
Canonical_SMILES	CC(=O)Nc1cc2cccnc2c2c1cccn2
InChI	1/C14H11N3O/c1-9(18)17-12-8-10-4-2-6-15-13(10)14-11(12)5-3-7-16-14/h2-8H,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C14H11N3O/c1-9(18)17-12-8-10-4-2-6-15-13(10)14-11(12)5-3-7-16-14/h2-8H,1H3,(H,17,18)
AuxInfo	1/1/N:14,1,2,3,4,6,7,5,13,8,9,12,10,11,15,16,17,18/F:m/rA:29nCCCCCCCCCCCCCCNNNOHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3d5;s4;s8;s9d10;s5d9;;s13;d6s10;d7s11;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s17;/rC:;5.0414,-.0275,0;.5098,.866,0;4.5383,.8534,0;2.0203,1.7335,0;.4981,-.8737,0;4.5328,-.9029,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;3.0202,-.024,0;3.0288,1.7326,0;3.0361,3.4646,0;3.5397,4.3285,0;1.5058,-.8814,0;3.5212,-.8973,0;3.5324,2.5965,0;2.0361,3.4688,0;-.5,.0035,0;5.5414,-.0294,0;.2628,1.3007,0;4.7889,1.2861,0;1.7717,2.1673,0;.2453,-1.3051,0;4.781,-1.3369,0;3.1078,4.5804,0;3.9717,4.0767,0;3.7916,4.7605,0;4.0324,2.5944,0;
Duplicates	DB08440
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08440.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08440.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08440.sdf