CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09175_p0 (8809)

Formula C₂₂H₂₄N₄O₂

MW 376.46

InChIKey BJZZDOLVVLWFHN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.3614

PSA 62.47

MR 111.44

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.21566

PM7_Total_Energy_ev -4359.36063

PM7_Electronic_Energy_ev -36228.39779

PM7_Dipole_Debye 3.20787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.719

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 400.39

PM7_COSMO_Volue_cubic_ang 464.55

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 8.719

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -4.766

PM7_Electronigativity_ev 4.766

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 2.8731034657222363

OPENEYE_Name ~{N}-[1-(2-phenylethyl)-4-piperidyl]-~{N}-pyrazin-2-yl-furan-2-carboxamide

SMILES c1ccc(cc1)CCN2CCC(CC2)N(c3cnccn3)C(=O)c4ccco4

Canonical_SMILES O=C(N(c1cnccn1)C1CCN(CC1)CCc1ccccc1)c1ccco1

InChI 1/C22H24N4O2/c27-22(20-7-4-16-28-20)26(21-17-23-11-12-24-21)19-9-14-25(15-10-19)13-8-18-5-2-1-3-6-18/h1-7,11-12,16-17,19H,8-10,13-15H2

InChI_3D 1S/C22H24N4O2/c27-22(20-7-4-16-28-20)26(21-17-23-11-12-24-21)19-9-14-25(15-10-19)13-8-18-5-2-1-3-6-18/h1-7,11-12,16-17,19H,8-10,13-15H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,21,16,17,8,9,22,18,19,11,10,12,20,13,14,15,23,24,25,26,27,28/E:(2,3)(5,6)(9,10)(14,15)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;d8;;d4;d5s6;d7;s10;s13;;;s16;s17;s16s17;s12;s21;s8d10;s9d14;s18s19s22;s14s15s20;d15;s11s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;/rC:11.0341,1.8157,0;10.3965,2.5861,0;10.6911,.8763,0;.659,4.2138,0;9.4059,2.4154,0;9.7005,.7056,0;1.6378,4.0014,0;;0,1.0051,0;1.7348,0,0;.1576,3.3487,0;9.0529,1.4742,0;1.7406,3.0051,0;1.7348,1.0051,0;2.6052,2.5026,0;4.7529,-.1472,0;4.4582,1.5626,0;5.7435,.0236,0;5.4488,1.7333,0;4.1153,.6232,0;8.0674,1.3044,0;7.0819,1.1345,0;.8674,-.4976,0;.8674,1.5126,0;6.0965,.9647,0;2.6023,1.5026,0;3.4726,3.0001,0;.8213,2.6001,0;11.5268,1.9006,0;10.57,3.055,0;11.0116,.4925,0;.457,4.6712,0;9.0871,2.8006,0;9.5291,.2359,0;2.0104,4.3348,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;-.3399,3.2987,0;4.3184,-.3947,0;4.9216,-.6178,0;4.4597,2.0626,0;3.966,1.6504,0;5.7406,-.4764,0;6.2352,-.0671,0;5.8818,1.9834,0;5.2787,2.2035,0;3.792,.2418,0;7.9825,1.7971,0;8.1523,.8116,0;6.997,1.6273,0;7.1669,.6418,0;

Duplicates DB09175_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09175_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09175_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09175_p0.sdf

Formula	C₂₂H₂₄N₄O₂
MW	376.46
InChIKey	BJZZDOLVVLWFHN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.3614
PSA	62.47
MR	111.44
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.21566
PM7_Total_Energy_ev	-4359.36063
PM7_Electronic_Energy_ev	-36228.39779
PM7_Dipole_Debye	3.20787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.719
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	400.39
PM7_COSMO_Volue_cubic_ang	464.55
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	8.719
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-4.766
PM7_Electronigativity_ev	4.766
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	2.8731034657222363
OPENEYE_Name	~{N}-[1-(2-phenylethyl)-4-piperidyl]-~{N}-pyrazin-2-yl-furan-2-carboxamide
SMILES	c1ccc(cc1)CCN2CCC(CC2)N(c3cnccn3)C(=O)c4ccco4
Canonical_SMILES	O=C(N(c1cnccn1)C1CCN(CC1)CCc1ccccc1)c1ccco1
InChI	1/C22H24N4O2/c27-22(20-7-4-16-28-20)26(21-17-23-11-12-24-21)19-9-14-25(15-10-19)13-8-18-5-2-1-3-6-18/h1-7,11-12,16-17,19H,8-10,13-15H2
InChI_3D	1S/C22H24N4O2/c27-22(20-7-4-16-28-20)26(21-17-23-11-12-24-21)19-9-14-25(15-10-19)13-8-18-5-2-1-3-6-18/h1-7,11-12,16-17,19H,8-10,13-15H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,21,16,17,8,9,22,18,19,11,10,12,20,13,14,15,23,24,25,26,27,28/E:(2,3)(5,6)(9,10)(14,15)/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;d8;;d4;d5s6;d7;s10;s13;;;s16;s17;s16s17;s12;s21;s8d10;s9d14;s18s19s22;s14s15s20;d15;s11s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;/rC:11.0341,1.8157,0;10.3965,2.5861,0;10.6911,.8763,0;.659,4.2138,0;9.4059,2.4154,0;9.7005,.7056,0;1.6378,4.0014,0;;0,1.0051,0;1.7348,0,0;.1576,3.3487,0;9.0529,1.4742,0;1.7406,3.0051,0;1.7348,1.0051,0;2.6052,2.5026,0;4.7529,-.1472,0;4.4582,1.5626,0;5.7435,.0236,0;5.4488,1.7333,0;4.1153,.6232,0;8.0674,1.3044,0;7.0819,1.1345,0;.8674,-.4976,0;.8674,1.5126,0;6.0965,.9647,0;2.6023,1.5026,0;3.4726,3.0001,0;.8213,2.6001,0;11.5268,1.9006,0;10.57,3.055,0;11.0116,.4925,0;.457,4.6712,0;9.0871,2.8006,0;9.5291,.2359,0;2.0104,4.3348,0;-.4327,-.2506,0;-.4337,1.2538,0;2.1675,-.2506,0;-.3399,3.2987,0;4.3184,-.3947,0;4.9216,-.6178,0;4.4597,2.0626,0;3.966,1.6504,0;5.7406,-.4764,0;6.2352,-.0671,0;5.8818,1.9834,0;5.2787,2.2035,0;3.792,.2418,0;7.9825,1.7971,0;8.1523,.8116,0;6.997,1.6273,0;7.1669,.6418,0;
Duplicates	DB09175_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09175_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09175_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09175_p0.sdf