CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08553_p0_t0 (8165)

Formula C₂₂H₂₃N₅O

MW 373.46

InChIKey KWEFZSZCLBHIEQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 3.9899

PSA 75.33

MR 113.026

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.28286

PM7_Total_Energy_ev -4236.5288

PM7_Electronic_Energy_ev -35474.67168

PM7_Dipole_Debye 3.77387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -0.543

PM7_COSMO_Area_square_ang 389.15

PM7_COSMO_Volue_cubic_ang 445.45

PM7_Electron_Affinity_ev 0.543

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 8.416

PM7_Global_Hardness_ev 4.208

PM7_Global_Softness_ev 0.2376425855513308

PM7_Chemical_Potential_ev -4.751

PM7_Electronigativity_ev 4.751

PM7_Back_Donation_Energy_ev -1.052

PM7_Electrophilicity_ev 2.682034339353612

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

SMILES c1cc2c(cc1c3cn(nc3c4ccncc4)C5CCNCC5)CCC2=NO

Canonical_SMILES O/N=C/1CCc2c1ccc(c2)c1cn(nc1c1ccncc1)C1CCNCC1

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

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/b26-21+

AuxInfo 1/0/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)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.9601,-4.5725,0;-7.1237,1.0086,0;

Duplicates DB08553_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08553_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08553_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08553_p0_t0.sdf

Formula	C₂₂H₂₃N₅O
MW	373.46
InChIKey	KWEFZSZCLBHIEQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	3.9899
PSA	75.33
MR	113.026
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.28286
PM7_Total_Energy_ev	-4236.5288
PM7_Electronic_Energy_ev	-35474.67168
PM7_Dipole_Debye	3.77387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-0.543
PM7_COSMO_Area_square_ang	389.15
PM7_COSMO_Volue_cubic_ang	445.45
PM7_Electron_Affinity_ev	0.543
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	8.416
PM7_Global_Hardness_ev	4.208
PM7_Global_Softness_ev	0.2376425855513308
PM7_Chemical_Potential_ev	-4.751
PM7_Electronigativity_ev	4.751
PM7_Back_Donation_Energy_ev	-1.052
PM7_Electrophilicity_ev	2.682034339353612
OPENEYE_Name	5-[1-(4-piperidyl)-3-(4-pyridyl)pyrazol-4-yl]indan-1-one oxime
SMILES	c1cc2c(cc1c3cn(nc3c4ccncc4)C5CCNCC5)CCC2=NO
Canonical_SMILES	O/N=C/1CCc2c1ccc(c2)c1cn(nc1c1ccncc1)C1CCNCC1
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
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/b26-21+
AuxInfo	1/0/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)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.9601,-4.5725,0;-7.1237,1.0086,0;
Duplicates	DB08553_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08553_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08553_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08553_p0_t0.sdf