CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07015_p0 (6358)

Formula C₁₈H₂₁N₅O₂

MW 339.4

InChIKey XDSKICAQKGYYJF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.17

logP 1.2276

PSA 92.42

MR 100.49

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.93666

PM7_Total_Energy_ev -4015.20871

PM7_Electronic_Energy_ev -32337.39893

PM7_Dipole_Debye 7.58851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -1.78

PM7_COSMO_Area_square_ang 350.49

PM7_COSMO_Volue_cubic_ang 403.05

PM7_Electron_Affinity_ev 1.78

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -5.508

PM7_Electronigativity_ev 5.508

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 4.068946351931331

OPENEYE_Name [(3~{R},4~{R})-3-amino-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-quinoxalin-2-yl-methanone

SMILES c1ccc2c(c1)ncc(n2)C(=O)N3CC(C(C3)N)C(=O)N4CCCC4

Canonical_SMILES O=C(c1cnc2c(n1)cccc2)N1C[C@H]([C@H](C1)N)C(=O)N1CCCC1

InChI 1/C18H21N5O2/c19-13-11-23(10-12(13)17(24)22-7-3-4-8-22)18(25)16-9-20-14-5-1-2-6-15(14)21-16/h1-2,5-6,9,12-13H,3-4,7-8,10-11,19H2

InChI_3D 1S/C18H21N5O2/c19-13-11-23(10-12(13)17(24)22-7-3-4-8-22)18(25)16-9-20-14-5-1-2-6-15(14)21-16/h1-2,5-6,9,12-13H,3-4,7-8,10-11,19H2/t12-,13+/m1/s1

AuxInfo 1/0/N:1,2,11,12,3,4,13,14,5,15,16,17,18,6,7,8,10,9,23,19,20,22,21,25,24/E:(3,4)(7,8)/rA:46cCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;s8;;;s11;s11;s12;;;s10s15;s16s17;d5s6;s7d8;s9s15s16;s10s13s14;s18;d9;d10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s23;s23;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;3.4748,-1.0035,0;4.9902,-1.8787,0;8.8616,-.0187,0;11.3869,-.5993,0;10.9786,-1.5138,0;10.6427,.0686,0;9.9824,-1.4105,0;6.771,-1.784,0;5.9634,-.3799,0;7.4432,-1.0438,0;6.9439,-.1756,0;2.6012,.5067,0;2.6038,-1.5046,0;5.8563,-1.3788,0;9.7741,-.4278,0;6.4085,1.4905,0;4.9901,-2.8787,0;8.7596,.976,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;11.8198,-.8494,0;11.6804,-.1946,0;10.8749,-2.003,0;11.4541,-1.6684,0;11.0144,.403,0;10.3498,.4738,0;9.4851,-1.4628,0;9.9827,-1.9105,0;7.1748,-2.0788,0;6.5209,-2.217,0;5.4634,-.3786,0;5.9128,.1175,0;7.7765,-1.4165,0;7.4012,.0266,0;5.9198,1.596,0;6.7443,1.8609,0;

Duplicates DB07015_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07015_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07015_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07015_p0.sdf

Formula	C₁₈H₂₁N₅O₂
MW	339.4
InChIKey	XDSKICAQKGYYJF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.17
logP	1.2276
PSA	92.42
MR	100.49
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.93666
PM7_Total_Energy_ev	-4015.20871
PM7_Electronic_Energy_ev	-32337.39893
PM7_Dipole_Debye	7.58851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-1.78
PM7_COSMO_Area_square_ang	350.49
PM7_COSMO_Volue_cubic_ang	403.05
PM7_Electron_Affinity_ev	1.78
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-5.508
PM7_Electronigativity_ev	5.508
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	4.068946351931331
OPENEYE_Name	[(3~{R},4~{R})-3-amino-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-quinoxalin-2-yl-methanone
SMILES	c1ccc2c(c1)ncc(n2)C(=O)N3CC(C(C3)N)C(=O)N4CCCC4
Canonical_SMILES	O=C(c1cnc2c(n1)cccc2)N1C[C@H]([C@H](C1)N)C(=O)N1CCCC1
InChI	1/C18H21N5O2/c19-13-11-23(10-12(13)17(24)22-7-3-4-8-22)18(25)16-9-20-14-5-1-2-6-15(14)21-16/h1-2,5-6,9,12-13H,3-4,7-8,10-11,19H2
InChI_3D	1S/C18H21N5O2/c19-13-11-23(10-12(13)17(24)22-7-3-4-8-22)18(25)16-9-20-14-5-1-2-6-15(14)21-16/h1-2,5-6,9,12-13H,3-4,7-8,10-11,19H2/t12-,13+/m1/s1
AuxInfo	1/0/N:1,2,11,12,3,4,13,14,5,15,16,17,18,6,7,8,10,9,23,19,20,22,21,25,24/E:(3,4)(7,8)/rA:46cCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s5;s8;;;s11;s11;s12;;;s10s15;s16s17;d5s6;s7d8;s9s15s16;s10s13s14;s18;d9;d10;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s23;s23;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;3.4735,.0022,0;1.7358,0,0;1.7371,-1.0057,0;3.4748,-1.0035,0;4.9902,-1.8787,0;8.8616,-.0187,0;11.3869,-.5993,0;10.9786,-1.5138,0;10.6427,.0686,0;9.9824,-1.4105,0;6.771,-1.784,0;5.9634,-.3799,0;7.4432,-1.0438,0;6.9439,-.1756,0;2.6012,.5067,0;2.6038,-1.5046,0;5.8563,-1.3788,0;9.7741,-.4278,0;6.4085,1.4905,0;4.9901,-2.8787,0;8.7596,.976,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;3.9064,.2523,0;11.8198,-.8494,0;11.6804,-.1946,0;10.8749,-2.003,0;11.4541,-1.6684,0;11.0144,.403,0;10.3498,.4738,0;9.4851,-1.4628,0;9.9827,-1.9105,0;7.1748,-2.0788,0;6.5209,-2.217,0;5.4634,-.3786,0;5.9128,.1175,0;7.7765,-1.4165,0;7.4012,.0266,0;5.9198,1.596,0;6.7443,1.8609,0;
Duplicates	DB07015_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07015_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07015_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07015_p0.sdf