CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06354_p0_t0 (5802)

Formula C₁₃H₂₁N₅O₂

MW 279.34

InChIKey ZXFRFPSZAKNPQQ-HKZSAXFUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.7

logP 0.9401

PSA 103.79

MR 76.2812

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.78401

PM7_Total_Energy_ev -3401.38586

PM7_Electronic_Energy_ev -24347.97189

PM7_Dipole_Debye 7.46624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.502

PM7_LUMO_Energy_ev -0.432

PM7_COSMO_Area_square_ang 302.71

PM7_COSMO_Volue_cubic_ang 339.38

PM7_Electron_Affinity_ev 0.432

PM7_Ionization_Energy_ev 9.502

PM7_Energy_Gap_ev 9.07

PM7_Global_Hardness_ev 4.535

PM7_Global_Softness_ev 0.2205071664829107

PM7_Chemical_Potential_ev -4.967

PM7_Electronigativity_ev 4.967

PM7_Back_Donation_Energy_ev -1.13375

PM7_Electrophilicity_ev 2.7200759647188533

OPENEYE_Name (3~{S},4~{a}~{R},6~{R},8~{a}~{R})-6-[2-(1~{H}-tetrazol-5-yl)ethyl]-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinoline-3-carboxylic acid

SMILES c1(nnn[nH]1)CCC2CCC3CNC(CC3C2)C(=O)O

Canonical_SMILES OC(=O)[C@H]1NC[C@H]2[C@@H](C1)C[C@H](CC2)CCc1nnn[nH]1

InChI 1/C13H21N5O2/c19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12/h8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18)/f/h15,19H

InChI_3D 1S/C13H21N5O2/c19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12/h8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18)/t8-,9+,10-,11+/m1/s1

AuxInfo 1/1/N:4,13,3,12,6,5,7,11,9,10,8,1,2,18,14,17,15,16,19,20/E:(15,16)(17,18)(19,20)/F:4,13,3,12,6,5,7,11,9,10,8,1,2,18,17,14,16,15,20,19/rA:41cCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s2s5;s3s7;s5s6s9;s4s6;s1;s11s12;d1;s14;d15;s1s16;s7s8;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s13;s13;s17;s18;s20;/rC:-1.2757,-3.5263,0;5.2055,.2877,0;.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;;-.9355,-2.586,0;-.5953,-1.6456,0;-2.2373,-3.8009,0;-2.2707,-4.8018,0;-1.3298,-5.1452,0;-.7121,-4.3529,0;3.4848,1.0014,0;5.8443,-.4817,0;5.5523,1.2256,0;.5486,1.9009,0;1.1928,1.9009,0;-.4922,.9211,0;-.1729,1.4781,0;2.923,-.8903,0;2.2806,-.8867,0;1.1923,-.8822,0;.55,-.8829,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;2.174,.7581,0;1.3047,.2511,0;-.4925,.0863,0;-1.4057,-2.4159,0;-.4653,-2.7561,0;-.1251,-1.8157,0;-1.0655,-1.4755,0;-.2123,-4.3689,0;3.9191,1.2491,0;6.0452,1.3099,0;

Duplicates DB06354_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06354_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06354_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06354_p0_t0.sdf

Formula	C₁₃H₂₁N₅O₂
MW	279.34
InChIKey	ZXFRFPSZAKNPQQ-HKZSAXFUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.7
logP	0.9401
PSA	103.79
MR	76.2812
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.78401
PM7_Total_Energy_ev	-3401.38586
PM7_Electronic_Energy_ev	-24347.97189
PM7_Dipole_Debye	7.46624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.502
PM7_LUMO_Energy_ev	-0.432
PM7_COSMO_Area_square_ang	302.71
PM7_COSMO_Volue_cubic_ang	339.38
PM7_Electron_Affinity_ev	0.432
PM7_Ionization_Energy_ev	9.502
PM7_Energy_Gap_ev	9.07
PM7_Global_Hardness_ev	4.535
PM7_Global_Softness_ev	0.2205071664829107
PM7_Chemical_Potential_ev	-4.967
PM7_Electronigativity_ev	4.967
PM7_Back_Donation_Energy_ev	-1.13375
PM7_Electrophilicity_ev	2.7200759647188533
OPENEYE_Name	(3~{S},4~{a}~{R},6~{R},8~{a}~{R})-6-[2-(1~{H}-tetrazol-5-yl)ethyl]-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinoline-3-carboxylic acid
SMILES	c1(nnn[nH]1)CCC2CCC3CNC(CC3C2)C(=O)O
Canonical_SMILES	OC(=O)[C@H]1NC[C@H]2[C@@H](C1)C[C@H](CC2)CCc1nnn[nH]1
InChI	1/C13H21N5O2/c19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12/h8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18)/f/h15,19H
InChI_3D	1S/C13H21N5O2/c19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12/h8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18)/t8-,9+,10-,11+/m1/s1
AuxInfo	1/1/N:4,13,3,12,6,5,7,11,9,10,8,1,2,18,14,17,15,16,19,20/E:(15,16)(17,18)(19,20)/F:4,13,3,12,6,5,7,11,9,10,8,1,2,18,17,14,16,15,20,19/rA:41cCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s2s5;s3s7;s5s6s9;s4s6;s1;s11s12;d1;s14;d15;s1s16;s7s8;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s13;s13;s17;s18;s20;/rC:-1.2757,-3.5263,0;5.2055,.2877,0;.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;;-.9355,-2.586,0;-.5953,-1.6456,0;-2.2373,-3.8009,0;-2.2707,-4.8018,0;-1.3298,-5.1452,0;-.7121,-4.3529,0;3.4848,1.0014,0;5.8443,-.4817,0;5.5523,1.2256,0;.5486,1.9009,0;1.1928,1.9009,0;-.4922,.9211,0;-.1729,1.4781,0;2.923,-.8903,0;2.2806,-.8867,0;1.1923,-.8822,0;.55,-.8829,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;2.174,.7581,0;1.3047,.2511,0;-.4925,.0863,0;-1.4057,-2.4159,0;-.4653,-2.7561,0;-.1251,-1.8157,0;-1.0655,-1.4755,0;-.2123,-4.3689,0;3.9191,1.2491,0;6.0452,1.3099,0;
Duplicates	DB06354_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06354_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06354_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06354_p0_t0.sdf