CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16828_p0 (13118)

Formula C₂₅H₂₁N₅O

MW 407.47

InChIKey ULDXWLCXEDXJGE-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 4.943

PSA 89.07

MR 121.849

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.9815

PM7_Total_Energy_ev -4577.84125

PM7_Electronic_Energy_ev -39411.47862

PM7_Dipole_Debye 3.79781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.982

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 411.25

PM7_COSMO_Volue_cubic_ang 483.18

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 8.982

PM7_Energy_Gap_ev 7.801

PM7_Global_Hardness_ev 3.9005

PM7_Global_Softness_ev 0.25637738751442124

PM7_Chemical_Potential_ev -5.0815

PM7_Electronigativity_ev 5.0815

PM7_Back_Donation_Energy_ev -0.975125

PM7_Electrophilicity_ev 3.310042590693501

OPENEYE_Name 8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-2~{H}-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one

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

Canonical_SMILES O=c1[nH]nc2n1ccc1c2cc(c(n1)c1ccc(cc1)C1(N)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)/f/h29H

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)

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:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.747,-.4384,0;-5.4964,-.8725,0;

Duplicates DB16828_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16828_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16828_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16828_p0.sdf

Formula	C₂₅H₂₁N₅O
MW	407.47
InChIKey	ULDXWLCXEDXJGE-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	4.943
PSA	89.07
MR	121.849
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.9815
PM7_Total_Energy_ev	-4577.84125
PM7_Electronic_Energy_ev	-39411.47862
PM7_Dipole_Debye	3.79781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.982
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	411.25
PM7_COSMO_Volue_cubic_ang	483.18
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	8.982
PM7_Energy_Gap_ev	7.801
PM7_Global_Hardness_ev	3.9005
PM7_Global_Softness_ev	0.25637738751442124
PM7_Chemical_Potential_ev	-5.0815
PM7_Electronigativity_ev	5.0815
PM7_Back_Donation_Energy_ev	-0.975125
PM7_Electrophilicity_ev	3.310042590693501
OPENEYE_Name	8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-2~{H}-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-one
SMILES	c1ccc(cc1)c2cc3c(ccn4c3n[nH]c4=O)nc2c5ccc(cc5)C6(CCC6)N
Canonical_SMILES	O=c1[nH]nc2n1ccc1c2cc(c(n1)c1ccc(cc1)C1(N)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)/f/h29H
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)
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:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.747,-.4384,0;-5.4964,-.8725,0;
Duplicates	DB16828_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16828_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16828_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16828_p0.sdf