CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16828_p7 (13119)

Formula C₂₅H₂₂N₅O

MW 408.48

InChIKey ULDXWLCXEDXJGE-OOHNIHGLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 3.5259

PSA 90.69

MR 123.107

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 267.20297

PM7_Total_Energy_ev -4584.94737

PM7_Electronic_Energy_ev -39840.29751

PM7_Dipole_Debye 26.8401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.726

PM7_LUMO_Energy_ev -3.866

PM7_COSMO_Area_square_ang 414.44

PM7_COSMO_Volue_cubic_ang 487.23

PM7_Electron_Affinity_ev 3.866

PM7_Ionization_Energy_ev 10.726

PM7_Energy_Gap_ev 6.86

PM7_Global_Hardness_ev 3.43

PM7_Global_Softness_ev 0.2915451895043732

PM7_Chemical_Potential_ev -7.296

PM7_Electronigativity_ev 7.296

PM7_Back_Donation_Energy_ev -0.8575

PM7_Electrophilicity_ev 7.759710787172011

OPENEYE_Name [1-[4-(3-oxo-9-phenyl-2~{H}-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]ammonium

SMILES c1ccc(cc1)c2cc3c(ccn4c3n[nH]c4=O)nc2c5ccc(cc5)C6(CCC6)[NH3+]

Canonical_SMILES O=c1[nH]nc2n1ccc1c2cc(c(n1)c1ccc(cc1)C1([NH3+])CCC1)c1ccccc1

InChI 1/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31)/p+1/fC25H22N5O/h26,29H/q+1

InChI_3D 1S/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31)/p+1

AuxInfo 1/1/N:1,2,3,22,4,5,6,7,8,9,18,23,24,19,10,11,12,15,13,14,17,16,20,21,25,30,26,27,28,29,31/E:(2,3)(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;d10s11;s10;s8d9;s12s13;d14;s17;d18;s14;;;s22;s22;s15s23s24;d16s17;d20;s21s27;s19s20s21;s25;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s22;s22;s23;s23;s24;s24;s28;s30;s30;s30;/rC:-3.262,2.8764,0;-2.3989,3.3814,0;-3.262,1.8763,0;-1.5269,2.8813,0;-2.3901,1.3763,0;-1.7306,.0001,0;-.861,-1.5013,0;-2.6004,-.5038,0;-1.7308,-2.0051,0;.8679,1.5134,0;-1.5181,1.8762,0;-.8653,-.5012,0;0,1.0056,0;1.7358,1.0056,0;-2.6049,-1.5089,0;;1.7371,0,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;-4.4833,-3.7526,0;-3.618,-3.2514,0;-4.9846,-2.8873,0;-4.1192,-2.3861,0;.8679,-.4978,0;2.814,2.4976,0;3.817,2.5999,0;3.4726,1.0054,0;-4.9964,-.8718,0;5.2015,1.4664,0;-3.6958,3.1251,0;-2.4011,3.8814,0;-3.6947,1.6257,0;-1.0954,3.1338,0;-2.3901,.8763,0;-1.7306,.5001,0;-.4273,-1.75,0;-3.0331,-.2531,0;-1.7286,-2.5051,0;.8679,2.0134,0;2.6037,-.9989,0;3.9079,-.2477,0;-4.916,-4.0032,0;-4.2327,-4.1853,0;-3.3674,-3.684,0;-3.1854,-3.0008,0;-5.2352,-2.4546,0;-5.4172,-3.1379,0;4.0684,3.0321,0;-5.4291,-1.1224,0;-4.5637,-.6211,0;-5.247,-.4391,0;

Duplicates DB16828_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16828_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16828_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16828_p7.sdf

Formula	C₂₅H₂₂N₅O
MW	408.48
InChIKey	ULDXWLCXEDXJGE-OOHNIHGLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	3.5259
PSA	90.69
MR	123.107
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	267.20297
PM7_Total_Energy_ev	-4584.94737
PM7_Electronic_Energy_ev	-39840.29751
PM7_Dipole_Debye	26.8401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.726
PM7_LUMO_Energy_ev	-3.866
PM7_COSMO_Area_square_ang	414.44
PM7_COSMO_Volue_cubic_ang	487.23
PM7_Electron_Affinity_ev	3.866
PM7_Ionization_Energy_ev	10.726
PM7_Energy_Gap_ev	6.86
PM7_Global_Hardness_ev	3.43
PM7_Global_Softness_ev	0.2915451895043732
PM7_Chemical_Potential_ev	-7.296
PM7_Electronigativity_ev	7.296
PM7_Back_Donation_Energy_ev	-0.8575
PM7_Electrophilicity_ev	7.759710787172011
OPENEYE_Name	[1-[4-(3-oxo-9-phenyl-2~{H}-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl)phenyl]cyclobutyl]ammonium
SMILES	c1ccc(cc1)c2cc3c(ccn4c3n[nH]c4=O)nc2c5ccc(cc5)C6(CCC6)[NH3+]
Canonical_SMILES	O=c1[nH]nc2n1ccc1c2cc(c(n1)c1ccc(cc1)C1([NH3+])CCC1)c1ccccc1
InChI	1/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31)/p+1/fC25H22N5O/h26,29H/q+1
InChI_3D	1S/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31)/p+1
AuxInfo	1/1/N:1,2,3,22,4,5,6,7,8,9,18,23,24,19,10,11,12,15,13,14,17,16,20,21,25,30,26,27,28,29,31/E:(2,3)(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;d4s5;s6d7;d10s11;s10;s8d9;s12s13;d14;s17;d18;s14;;;s22;s22;s15s23s24;d16s17;d20;s21s27;s19s20s21;s25;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s22;s22;s23;s23;s24;s24;s28;s30;s30;s30;/rC:-3.262,2.8764,0;-2.3989,3.3814,0;-3.262,1.8763,0;-1.5269,2.8813,0;-2.3901,1.3763,0;-1.7306,.0001,0;-.861,-1.5013,0;-2.6004,-.5038,0;-1.7308,-2.0051,0;.8679,1.5134,0;-1.5181,1.8762,0;-.8653,-.5012,0;0,1.0056,0;1.7358,1.0056,0;-2.6049,-1.5089,0;;1.7371,0,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;-4.4833,-3.7526,0;-3.618,-3.2514,0;-4.9846,-2.8873,0;-4.1192,-2.3861,0;.8679,-.4978,0;2.814,2.4976,0;3.817,2.5999,0;3.4726,1.0054,0;-4.9964,-.8718,0;5.2015,1.4664,0;-3.6958,3.1251,0;-2.4011,3.8814,0;-3.6947,1.6257,0;-1.0954,3.1338,0;-2.3901,.8763,0;-1.7306,.5001,0;-.4273,-1.75,0;-3.0331,-.2531,0;-1.7286,-2.5051,0;.8679,2.0134,0;2.6037,-.9989,0;3.9079,-.2477,0;-4.916,-4.0032,0;-4.2327,-4.1853,0;-3.3674,-3.684,0;-3.1854,-3.0008,0;-5.2352,-2.4546,0;-5.4172,-3.1379,0;4.0684,3.0321,0;-5.4291,-1.1224,0;-4.5637,-.6211,0;-5.247,-.4391,0;
Duplicates	DB16828_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16828_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16828_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16828_p7.sdf