CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08348_p7 (7938)

Formula C₁₇H₁₈N₃O₂

MW 296.35

InChIKey UYJZZVDLGDDTCL-CCEYQZTJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 0.8373

PSA 66.4

MR 90.1551

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.32538

PM7_Total_Energy_ev -3473.86867

PM7_Electronic_Energy_ev -24725.11641

PM7_Dipole_Debye 26.71907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.961

PM7_LUMO_Energy_ev -4.362

PM7_COSMO_Area_square_ang 324.17

PM7_COSMO_Volue_cubic_ang 354.39

PM7_Electron_Affinity_ev 4.362

PM7_Ionization_Energy_ev 10.961

PM7_Energy_Gap_ev 6.599

PM7_Global_Hardness_ev 3.2995

PM7_Global_Softness_ev 0.30307622367025305

PM7_Chemical_Potential_ev -7.6615

PM7_Electronigativity_ev 7.6615

PM7_Back_Donation_Energy_ev -0.824875

PM7_Electrophilicity_ev 8.895072321563873

OPENEYE_Name dimethyl-[2-oxo-2-[(6-oxo-5~{H}-phenanthridin-2-yl)amino]ethyl]ammonium

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

Canonical_SMILES C[NH+](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)/p+1/fC17H18N3O2/h18-20H/q+1

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)/p+1

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:40nCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHH/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;s20;/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;4.5256,-2.6349,0;4.6504,-4.8675,0;6.0149,-5.2392,0;5.0221,-3.503,0;3.0288,1.7326,0;5.0292,-1.771,0;5.5185,-4.3711,0;1.5231,2.6011,0;3.5257,-2.6308,0;.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;4.4022,-4.4335,0;4.8986,-5.3016,0;4.2164,-5.1157,0;5.5809,-5.4874,0;6.4489,-4.991,0;6.2631,-5.6732,0;5.4561,-3.2548,0;4.588,-3.7512,0;3.2806,2.1646,0;5.5292,-1.7731,0;5.9525,-4.1229,0;

Duplicates DB08348_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08348_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08348_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08348_p7.sdf

Formula	C₁₇H₁₈N₃O₂
MW	296.35
InChIKey	UYJZZVDLGDDTCL-CCEYQZTJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	0.8373
PSA	66.4
MR	90.1551
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.32538
PM7_Total_Energy_ev	-3473.86867
PM7_Electronic_Energy_ev	-24725.11641
PM7_Dipole_Debye	26.71907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.961
PM7_LUMO_Energy_ev	-4.362
PM7_COSMO_Area_square_ang	324.17
PM7_COSMO_Volue_cubic_ang	354.39
PM7_Electron_Affinity_ev	4.362
PM7_Ionization_Energy_ev	10.961
PM7_Energy_Gap_ev	6.599
PM7_Global_Hardness_ev	3.2995
PM7_Global_Softness_ev	0.30307622367025305
PM7_Chemical_Potential_ev	-7.6615
PM7_Electronigativity_ev	7.6615
PM7_Back_Donation_Energy_ev	-0.824875
PM7_Electrophilicity_ev	8.895072321563873
OPENEYE_Name	dimethyl-[2-oxo-2-[(6-oxo-5~{H}-phenanthridin-2-yl)amino]ethyl]ammonium
SMILES	c1ccc2c(c1)c3cc(ccc3[nH]c2=O)NC(=O)C[NH+](C)C
Canonical_SMILES	C[NH+](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)/p+1/fC17H18N3O2/h18-20H/q+1
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)/p+1
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:40nCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHH/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;s20;/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;4.5256,-2.6349,0;4.6504,-4.8675,0;6.0149,-5.2392,0;5.0221,-3.503,0;3.0288,1.7326,0;5.0292,-1.771,0;5.5185,-4.3711,0;1.5231,2.6011,0;3.5257,-2.6308,0;.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;4.4022,-4.4335,0;4.8986,-5.3016,0;4.2164,-5.1157,0;5.5809,-5.4874,0;6.4489,-4.991,0;6.2631,-5.6732,0;5.4561,-3.2548,0;4.588,-3.7512,0;3.2806,2.1646,0;5.5292,-1.7731,0;5.9525,-4.1229,0;
Duplicates	DB08348_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08348_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08348_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08348_p7.sdf