CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08553_p7_t0 (8166)

Formula C₂₂H₂₄N₅O

MW 374.46

InChIKey KWEFZSZCLBHIEQ-OBQSFVKZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 4.2041

PSA 79.91

MR 113.989

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 248.66352

PM7_Total_Energy_ev -4243.1973

PM7_Electronic_Energy_ev -35878.38178

PM7_Dipole_Debye 31.13794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.723

PM7_LUMO_Energy_ev -4.055

PM7_COSMO_Area_square_ang 391.79

PM7_COSMO_Volue_cubic_ang 448.55

PM7_Electron_Affinity_ev 4.055

PM7_Ionization_Energy_ev 10.723

PM7_Energy_Gap_ev 6.668

PM7_Global_Hardness_ev 3.334

PM7_Global_Softness_ev 0.29994001199760045

PM7_Chemical_Potential_ev -7.389

PM7_Electronigativity_ev 7.389

PM7_Back_Donation_Energy_ev -0.8335

PM7_Electrophilicity_ev 8.187960557888422

OPENEYE_Name 5-[1-piperidin-1-ium-4-yl-3-(4-pyridyl)pyrazol-4-yl]indan-1-one oxime

SMILES c1cc2c(cc1c3cn(nc3c4ccncc4)C5CC[NH2+]CC5)CCC2=NO

Canonical_SMILES O/N=C/1CCc2c1ccc(c2)c1cn(nc1c1ccncc1)C1CC[NH2+]CC1

InChI 1/C22H23N5O/c28-26-21-4-2-16-13-17(1-3-19(16)21)20-14-27(18-7-11-24-12-8-18)25-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,24,28H,2,4,7-8,11-12H2/p+1/fC22H24N5O/h24H/q+1

InChI_3D 1S/C22H23N5O/c28-26-21-4-2-16-13-17(1-3-19(16)21)20-14-27(18-7-11-24-12-8-18)25-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,24,28H,2,4,7-8,11-12H2/p+1/b26-21+

AuxInfo 1/1/N:1,16,2,17,3,4,18,19,6,7,20,21,5,8,10,13,9,22,12,11,15,14,23,27,24,25,26,28/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;;s1d5;s3d4;d8s9;s2;s5d12;s10s11;s12;s13;s15s16;;;s18;s19;s18s19;s6d7;d14;w15;s8s22s24;s20s21;s25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s27;s28;s27;/rC:-2.6787,-.0569,0;-3.6298,.2541,0;-.8675,.4975,0;.8675,.4975,0;-3.2207,-1.7155,0;-.8675,1.5027,0;.8675,1.5027,0;-.5017,-2.5379,0;-2.4742,-1.0416,0;;-.8107,-1.5853,0;-4.3787,-.4087,0;-4.1739,-1.3947,0;0,-1,0;-5.3798,-.2987,0;-5.0484,-1.894,0;-5.7937,-1.2168,0;1.7961,-4.9212,0;2.2206,-3.2389,0;2.7708,-5.1671,0;3.1952,-3.4848,0;1.526,-3.9584,0;0,2.0104,0;.8111,-1.5856,0;-5.8757,.5697,0;.4999,-2.5407,0;3.4753,-4.4502,0;-6.8757,.5744,0;-2.3061,.2765,0;-3.7312,.7437,0;-1.3001,.2469,0;1.3001,.2469,0;-3.119,-2.205,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.7962,-2.9419,0;-4.7564,-2.2999,0;-5.4215,-2.2268,0;-6.0894,-1.62,0;-6.2256,-.9648,0;1.2986,-4.9711,0;1.7594,-5.4199,0;2.4248,-2.7825,0;1.8063,-2.959,0;2.5653,-5.6229,0;3.1834,-5.4495,0;3.6924,-3.432,0;3.2305,-2.9861,0;1.0758,-4.1759,0;3.7673,-4.8561,0;-7.1237,1.0086,0;3.9249,-4.2313,0;

Duplicates DB08553_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08553_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08553_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08553_p7_t0.sdf

Formula	C₂₂H₂₄N₅O
MW	374.46
InChIKey	KWEFZSZCLBHIEQ-OBQSFVKZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	4.2041
PSA	79.91
MR	113.989
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	248.66352
PM7_Total_Energy_ev	-4243.1973
PM7_Electronic_Energy_ev	-35878.38178
PM7_Dipole_Debye	31.13794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.723
PM7_LUMO_Energy_ev	-4.055
PM7_COSMO_Area_square_ang	391.79
PM7_COSMO_Volue_cubic_ang	448.55
PM7_Electron_Affinity_ev	4.055
PM7_Ionization_Energy_ev	10.723
PM7_Energy_Gap_ev	6.668
PM7_Global_Hardness_ev	3.334
PM7_Global_Softness_ev	0.29994001199760045
PM7_Chemical_Potential_ev	-7.389
PM7_Electronigativity_ev	7.389
PM7_Back_Donation_Energy_ev	-0.8335
PM7_Electrophilicity_ev	8.187960557888422
OPENEYE_Name	5-[1-piperidin-1-ium-4-yl-3-(4-pyridyl)pyrazol-4-yl]indan-1-one oxime
SMILES	c1cc2c(cc1c3cn(nc3c4ccncc4)C5CC[NH2+]CC5)CCC2=NO
Canonical_SMILES	O/N=C/1CCc2c1ccc(c2)c1cn(nc1c1ccncc1)C1CC[NH2+]CC1
InChI	1/C22H23N5O/c28-26-21-4-2-16-13-17(1-3-19(16)21)20-14-27(18-7-11-24-12-8-18)25-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,24,28H,2,4,7-8,11-12H2/p+1/fC22H24N5O/h24H/q+1
InChI_3D	1S/C22H23N5O/c28-26-21-4-2-16-13-17(1-3-19(16)21)20-14-27(18-7-11-24-12-8-18)25-22(20)15-5-9-23-10-6-15/h1,3,5-6,9-10,13-14,18,24,28H,2,4,7-8,11-12H2/p+1/b26-21+
AuxInfo	1/1/N:1,16,2,17,3,4,18,19,6,7,20,21,5,8,10,13,9,22,12,11,15,14,23,27,24,25,26,28/E:(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;;s1d5;s3d4;d8s9;s2;s5d12;s10s11;s12;s13;s15s16;;;s18;s19;s18s19;s6d7;d14;w15;s8s22s24;s20s21;s25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s27;s28;s27;/rC:-2.6787,-.0569,0;-3.6298,.2541,0;-.8675,.4975,0;.8675,.4975,0;-3.2207,-1.7155,0;-.8675,1.5027,0;.8675,1.5027,0;-.5017,-2.5379,0;-2.4742,-1.0416,0;;-.8107,-1.5853,0;-4.3787,-.4087,0;-4.1739,-1.3947,0;0,-1,0;-5.3798,-.2987,0;-5.0484,-1.894,0;-5.7937,-1.2168,0;1.7961,-4.9212,0;2.2206,-3.2389,0;2.7708,-5.1671,0;3.1952,-3.4848,0;1.526,-3.9584,0;0,2.0104,0;.8111,-1.5856,0;-5.8757,.5697,0;.4999,-2.5407,0;3.4753,-4.4502,0;-6.8757,.5744,0;-2.3061,.2765,0;-3.7312,.7437,0;-1.3001,.2469,0;1.3001,.2469,0;-3.119,-2.205,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.7962,-2.9419,0;-4.7564,-2.2999,0;-5.4215,-2.2268,0;-6.0894,-1.62,0;-6.2256,-.9648,0;1.2986,-4.9711,0;1.7594,-5.4199,0;2.4248,-2.7825,0;1.8063,-2.959,0;2.5653,-5.6229,0;3.1834,-5.4495,0;3.6924,-3.432,0;3.2305,-2.9861,0;1.0758,-4.1759,0;3.7673,-4.8561,0;-7.1237,1.0086,0;3.9249,-4.2313,0;
Duplicates	DB08553_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08553_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08553_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08553_p7_t0.sdf