CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08588_p7 (8204)

Formula C₂₁H₂₂N₅O

MW 360.44

InChIKey OYNURZXTLNNKAP-SJANTIBXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.46

logP 1.59218

PSA 89.56

MR 109.881

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 204.74985

PM7_Total_Energy_ev -4095.26328

PM7_Electronic_Energy_ev -35979.1305

PM7_Dipole_Debye 18.01255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.415

PM7_LUMO_Energy_ev -3.517

PM7_COSMO_Area_square_ang 361.05

PM7_COSMO_Volue_cubic_ang 435.84

PM7_Electron_Affinity_ev 3.517

PM7_Ionization_Energy_ev 11.415

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -7.466

PM7_Electronigativity_ev 7.466

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 7.05762927323373

OPENEYE_Name [(1~{R},3~{R})-1-[3-[(2-cyanophenyl)methyl]-4-oxo-quinazolin-2-yl]-3-piperidyl]ammonium

SMILES C(#N)c1ccccc1Cn2c(=O)c3ccccc3nc2N4CCCC(C4)[NH3+]

Canonical_SMILES N#Cc1ccccc1Cn1c(nc2c(c1=O)cccc2)N1CCC[C@H](C1)[NH3+]

InChI 1/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2/p+1/fC21H22N5O/h23H/q+1

InChI_3D 1S/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2/p+1/t17-/m1/s1

AuxInfo 1/1/N:2,4,3,5,16,6,8,17,7,9,18,1,21,19,10,12,20,11,13,14,15,22,26,23,25,24,27/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;s4;s5;s1d6;d7;d8s10;d9s11;s11;;;s16;s16;;s17s19;s12;t1;s13d15;s14s15s21;s15s18s19;s20;d14;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s26;s26;s26;/rC:4.348,-2.5054,0;6.9478,-2.0032,0;;6.9507,-1.0031,0;0,1.0056,0;6.0831,-2.5056,0;.8679,-.4977,0;6.0802,-.5005,0;.8679,1.5135,0;5.2126,-2.003,0;1.7371,0,0;5.2068,-.9978,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.7327,1.8891,0;6.7295,2.8891,0;5.8624,1.3862,0;4.9944,2.8885,0;5.8648,3.3914,0;4.3408,-.4978,0;3.4835,-3.0079,0;2.6012,1.5123,0;3.4748,.0023,0;4.9888,1.8834,0;4.7408,4.7327,0;2.6037,-1.4989,0;7.3808,-2.2532,0;-.4326,-.2506,0;7.3841,-.7538,0;-.4337,1.2543,0;6.0838,-3.0056,0;.8677,-.9977,0;6.0818,-.0005,0;.8679,2.0135,0;7.2249,1.977,0;6.9043,1.4195,0;6.9008,3.3589,0;7.222,2.8029,0;6.1846,1.0039,0;5.5426,1.0018,0;4.5017,2.8035,0;4.8242,3.3586,0;6.1868,3.7739,0;4.0908,-.9308,0;4.5908,-.0648,0;4.3575,4.4115,0;5.124,5.0538,0;4.4196,5.1159,0;

Duplicates DB08588_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08588_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08588_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08588_p7.sdf

Formula	C₂₁H₂₂N₅O
MW	360.44
InChIKey	OYNURZXTLNNKAP-SJANTIBXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.46
logP	1.59218
PSA	89.56
MR	109.881
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	204.74985
PM7_Total_Energy_ev	-4095.26328
PM7_Electronic_Energy_ev	-35979.1305
PM7_Dipole_Debye	18.01255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.415
PM7_LUMO_Energy_ev	-3.517
PM7_COSMO_Area_square_ang	361.05
PM7_COSMO_Volue_cubic_ang	435.84
PM7_Electron_Affinity_ev	3.517
PM7_Ionization_Energy_ev	11.415
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-7.466
PM7_Electronigativity_ev	7.466
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	7.05762927323373
OPENEYE_Name	[(1~{R},3~{R})-1-[3-[(2-cyanophenyl)methyl]-4-oxo-quinazolin-2-yl]-3-piperidyl]ammonium
SMILES	C(#N)c1ccccc1Cn2c(=O)c3ccccc3nc2N4CCCC(C4)[NH3+]
Canonical_SMILES	N#Cc1ccccc1Cn1c(nc2c(c1=O)cccc2)N1CCC[C@H](C1)[NH3+]
InChI	1/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2/p+1/fC21H22N5O/h23H/q+1
InChI_3D	1S/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2/p+1/t17-/m1/s1
AuxInfo	1/1/N:2,4,3,5,16,6,8,17,7,9,18,1,21,19,10,12,20,11,13,14,15,22,26,23,25,24,27/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s2;s3;s4;s5;s1d6;d7;d8s10;d9s11;s11;;;s16;s16;;s17s19;s12;t1;s13d15;s14s15s21;s15s18s19;s20;d14;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s26;s26;s26;/rC:4.348,-2.5054,0;6.9478,-2.0032,0;;6.9507,-1.0031,0;0,1.0056,0;6.0831,-2.5056,0;.8679,-.4977,0;6.0802,-.5005,0;.8679,1.5135,0;5.2126,-2.003,0;1.7371,0,0;5.2068,-.9978,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.7327,1.8891,0;6.7295,2.8891,0;5.8624,1.3862,0;4.9944,2.8885,0;5.8648,3.3914,0;4.3408,-.4978,0;3.4835,-3.0079,0;2.6012,1.5123,0;3.4748,.0023,0;4.9888,1.8834,0;4.7408,4.7327,0;2.6037,-1.4989,0;7.3808,-2.2532,0;-.4326,-.2506,0;7.3841,-.7538,0;-.4337,1.2543,0;6.0838,-3.0056,0;.8677,-.9977,0;6.0818,-.0005,0;.8679,2.0135,0;7.2249,1.977,0;6.9043,1.4195,0;6.9008,3.3589,0;7.222,2.8029,0;6.1846,1.0039,0;5.5426,1.0018,0;4.5017,2.8035,0;4.8242,3.3586,0;6.1868,3.7739,0;4.0908,-.9308,0;4.5908,-.0648,0;4.3575,4.4115,0;5.124,5.0538,0;4.4196,5.1159,0;
Duplicates	DB08588_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08588_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08588_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08588_p7.sdf