CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08348_p0 (7937)

Formula C₁₇H₁₇N₃O₂

MW 295.34

InChIKey UYJZZVDLGDDTCL-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 2.2544

PSA 65.2

MR 88.8974

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.19421

PM7_Total_Energy_ev -3466.90199

PM7_Electronic_Energy_ev -24599.86011

PM7_Dipole_Debye 7.13161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.589

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 319.75

PM7_COSMO_Volue_cubic_ang 351.69

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 8.589

PM7_Energy_Gap_ev 7.605

PM7_Global_Hardness_ev 3.8025

PM7_Global_Softness_ev 0.26298487836949375

PM7_Chemical_Potential_ev -4.7865

PM7_Electronigativity_ev 4.7865

PM7_Back_Donation_Energy_ev -0.950625

PM7_Electrophilicity_ev 3.0125683431952663

OPENEYE_Name 2-(dimethylamino)-~{N}-(6-oxo-5~{H}-phenanthridin-2-yl)acetamide

SMILES c1ccc2c(c1)c3cc(ccc3[nH]c2=O)NC(=O)CN(C)C

Canonical_SMILES CN(CC(=O)Nc1ccc2c(c1)c1ccccc1c(=O)[nH]2)C

InChI 1/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)/f/h18-19H

InChI_3D 1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)

AuxInfo 1/1/N:15,16,1,2,3,4,6,5,7,17,12,8,10,9,11,14,13,19,18,20,22,21/E:(1,2)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7s8;d4s8;s5d9;s6d7;s10;;;;s14;s11s13;s12s14;s15s16s17;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;/rC:.4981,-.8737,0;;1.5058,-.8814,0;.5098,.866,0;4.5383,.8534,0;5.0414,-.0275,0;3.5212,-.8973,0;2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;4.5328,-.9029,0;2.0203,1.7335,0;6.0292,-1.7751,0;8.022,-3.5154,0;6.5185,-4.3752,0;6.5256,-2.6432,0;3.0288,1.7326,0;5.0292,-1.771,0;7.022,-3.5113,0;1.5231,2.6011,0;6.5328,-.9112,0;.2453,-1.3051,0;-.5,.0035,0;1.754,-1.3155,0;.2628,1.3007,0;4.7889,1.2861,0;5.5414,-.0294,0;3.2694,-1.3293,0;8.0241,-3.0154,0;8.02,-4.0154,0;8.522,-3.5175,0;6.9504,-4.627,0;6.0865,-4.1234,0;6.2667,-4.8072,0;6.9597,-2.395,0;6.0916,-2.8914,0;3.2806,2.1646,0;4.7774,-2.203,0;

Duplicates DB08348_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08348_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08348_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08348_p0.sdf

Formula	C₁₇H₁₇N₃O₂
MW	295.34
InChIKey	UYJZZVDLGDDTCL-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	2.2544
PSA	65.2
MR	88.8974
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.19421
PM7_Total_Energy_ev	-3466.90199
PM7_Electronic_Energy_ev	-24599.86011
PM7_Dipole_Debye	7.13161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.589
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	319.75
PM7_COSMO_Volue_cubic_ang	351.69
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	8.589
PM7_Energy_Gap_ev	7.605
PM7_Global_Hardness_ev	3.8025
PM7_Global_Softness_ev	0.26298487836949375
PM7_Chemical_Potential_ev	-4.7865
PM7_Electronigativity_ev	4.7865
PM7_Back_Donation_Energy_ev	-0.950625
PM7_Electrophilicity_ev	3.0125683431952663
OPENEYE_Name	2-(dimethylamino)-~{N}-(6-oxo-5~{H}-phenanthridin-2-yl)acetamide
SMILES	c1ccc2c(c1)c3cc(ccc3[nH]c2=O)NC(=O)CN(C)C
Canonical_SMILES	CN(CC(=O)Nc1ccc2c(c1)c1ccccc1c(=O)[nH]2)C
InChI	1/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)/f/h18-19H
InChI_3D	1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
AuxInfo	1/1/N:15,16,1,2,3,4,6,5,7,17,12,8,10,9,11,14,13,19,18,20,22,21/E:(1,2)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7s8;d4s8;s5d9;s6d7;s10;;;;s14;s11s13;s12s14;s15s16s17;d13;d14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s18;s19;/rC:.4981,-.8737,0;;1.5058,-.8814,0;.5098,.866,0;4.5383,.8534,0;5.0414,-.0275,0;3.5212,-.8973,0;2.0078,-.0133,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;4.5328,-.9029,0;2.0203,1.7335,0;6.0292,-1.7751,0;8.022,-3.5154,0;6.5185,-4.3752,0;6.5256,-2.6432,0;3.0288,1.7326,0;5.0292,-1.771,0;7.022,-3.5113,0;1.5231,2.6011,0;6.5328,-.9112,0;.2453,-1.3051,0;-.5,.0035,0;1.754,-1.3155,0;.2628,1.3007,0;4.7889,1.2861,0;5.5414,-.0294,0;3.2694,-1.3293,0;8.0241,-3.0154,0;8.02,-4.0154,0;8.522,-3.5175,0;6.9504,-4.627,0;6.0865,-4.1234,0;6.2667,-4.8072,0;6.9597,-2.395,0;6.0916,-2.8914,0;3.2806,2.1646,0;4.7774,-2.203,0;
Duplicates	DB08348_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08348_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08348_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08348_p0.sdf