CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06203_p0 (5716)

Formula C₁₈H₂₁N₅O₂

MW 339.4

InChIKey ZSBOMTDTBDDKMP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 1.15978

PSA 97.05

MR 98.8444

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.66014

PM7_Total_Energy_ev -4015.40457

PM7_Electronic_Energy_ev -33472.26969

PM7_Dipole_Debye 3.31015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.067

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 336.34

PM7_COSMO_Volue_cubic_ang 414

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 9.067

PM7_Energy_Gap_ev 8.081

PM7_Global_Hardness_ev 4.0405

PM7_Global_Softness_ev 0.24749412201460216

PM7_Chemical_Potential_ev -5.0265

PM7_Electronigativity_ev 5.0265

PM7_Back_Donation_Energy_ev -1.010125

PM7_Electrophilicity_ev 3.126556397723054

OPENEYE_Name 2-[[6-[(3~{R})-3-amino-1-piperidyl]-3-methyl-2,4-dioxo-pyrimidin-1-yl]methyl]benzonitrile

SMILES C(#N)c1ccccc1Cn2c(cc(=O)n(c2=O)C)N3CCCC(C3)N

Canonical_SMILES N#Cc1ccccc1Cn1c(cc(=O)n(c1=O)C)N1CCC[C@H](C1)N

InChI 1/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3

InChI_3D 1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1

AuxInfo 1/0/N:17,2,3,12,4,5,13,14,8,1,18,15,6,7,16,9,10,11,19,23,22,21,20,24,25/rA:46cCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;s1d4;d5s6;;d8;s8;;;s12;s12;;s13s15;;s7;t1;s9s11s18;s9s14s15;s10s11s17;s16;d10;d11;s2;s3;s4;s5;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s23;s23;/rC:2.6024,3.5229,0;.8674,5.523,0;-.0001,5.0255,0;1.7349,5.0255,0;-.0001,4.0203,0;1.7349,4.0203,0;.8674,3.5126,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.3989,3.3809,0;-3.262,2.8759,0;-1.5269,2.8808,0;-2.3901,1.3758,0;-3.262,1.8759,0;2.6001,-.5012,0;.8674,2.5126,0;3.4699,3.0254,0;.8674,1.5126,0;-1.5181,1.8757,0;1.7348,0,0;-4.9857,2.1781,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,6.023,0;-.4327,5.2761,0;2.1675,5.2761,0;-.4338,3.7716,0;-.4327,-.2506,0;-2.7221,3.7624,0;-2.079,3.7652,0;-3.7543,2.7881,0;-3.4348,3.3451,0;-1.3582,3.3515,0;-1.0339,2.7974,0;-2.0691,.9924,0;-2.7111,.9924,0;-3.4321,1.4057,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;1.3674,2.5126,0;.3674,2.5126,0;-5.3068,1.7948,0;-5.1572,2.6478,0;

Duplicates DB06203_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06203_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06203_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06203_p0.sdf

Formula	C₁₈H₂₁N₅O₂
MW	339.4
InChIKey	ZSBOMTDTBDDKMP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	1.15978
PSA	97.05
MR	98.8444
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.66014
PM7_Total_Energy_ev	-4015.40457
PM7_Electronic_Energy_ev	-33472.26969
PM7_Dipole_Debye	3.31015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.067
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	336.34
PM7_COSMO_Volue_cubic_ang	414
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	9.067
PM7_Energy_Gap_ev	8.081
PM7_Global_Hardness_ev	4.0405
PM7_Global_Softness_ev	0.24749412201460216
PM7_Chemical_Potential_ev	-5.0265
PM7_Electronigativity_ev	5.0265
PM7_Back_Donation_Energy_ev	-1.010125
PM7_Electrophilicity_ev	3.126556397723054
OPENEYE_Name	2-[[6-[(3~{R})-3-amino-1-piperidyl]-3-methyl-2,4-dioxo-pyrimidin-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccccc1Cn2c(cc(=O)n(c2=O)C)N3CCCC(C3)N
Canonical_SMILES	N#Cc1ccccc1Cn1c(cc(=O)n(c1=O)C)N1CCC[C@H](C1)N
InChI	1/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3
InChI_3D	1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1
AuxInfo	1/0/N:17,2,3,12,4,5,13,14,8,1,18,15,6,7,16,9,10,11,19,23,22,21,20,24,25/rA:46cCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;s1d4;d5s6;;d8;s8;;;s12;s12;;s13s15;;s7;t1;s9s11s18;s9s14s15;s10s11s17;s16;d10;d11;s2;s3;s4;s5;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s23;s23;/rC:2.6024,3.5229,0;.8674,5.523,0;-.0001,5.0255,0;1.7349,5.0255,0;-.0001,4.0203,0;1.7349,4.0203,0;.8674,3.5126,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-2.3989,3.3809,0;-3.262,2.8759,0;-1.5269,2.8808,0;-2.3901,1.3758,0;-3.262,1.8759,0;2.6001,-.5012,0;.8674,2.5126,0;3.4699,3.0254,0;.8674,1.5126,0;-1.5181,1.8757,0;1.7348,0,0;-4.9857,2.1781,0;.8674,-1.4976,0;2.6023,1.5026,0;.8674,6.023,0;-.4327,5.2761,0;2.1675,5.2761,0;-.4338,3.7716,0;-.4327,-.2506,0;-2.7221,3.7624,0;-2.079,3.7652,0;-3.7543,2.7881,0;-3.4348,3.3451,0;-1.3582,3.3515,0;-1.0339,2.7974,0;-2.0691,.9924,0;-2.7111,.9924,0;-3.4321,1.4057,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;1.3674,2.5126,0;.3674,2.5126,0;-5.3068,1.7948,0;-5.1572,2.6478,0;
Duplicates	DB06203_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06203_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06203_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06203_p0.sdf