CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09175_p7 (8810)

Formula C₂₂H₂₅N₄O₂

MW 377.47

InChIKey BJZZDOLVVLWFHN-BVHUFWOPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.5756

PSA 63.67

MR 112.402

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.52035

PM7_Total_Energy_ev -4366.92542

PM7_Electronic_Energy_ev -36771.98735

PM7_Dipole_Debye 7.08159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.71

PM7_LUMO_Energy_ev -3.576

PM7_COSMO_Area_square_ang 401.59

PM7_COSMO_Volue_cubic_ang 467.63

PM7_Electron_Affinity_ev 3.576

PM7_Ionization_Energy_ev 11.71

PM7_Energy_Gap_ev 8.134

PM7_Global_Hardness_ev 4.067

PM7_Global_Softness_ev 0.24588148512417016

PM7_Chemical_Potential_ev -7.643

PM7_Electronigativity_ev 7.643

PM7_Back_Donation_Energy_ev -1.01675

PM7_Electrophilicity_ev 7.18163867715761

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

SMILES c1ccc(cc1)CC[NH+]2CCC(CC2)N(c3cnccn3)C(=O)c4ccco4

Canonical_SMILES O=C(N(c1cnccn1)[C@@H]1CC[N@H+](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/p+1/fC22H25N4O2/h25H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:11.0683,-1.9445,0;11.077,-.9445,0;10.2007,-2.442,0;.659,4.2138,0;10.2094,-.4369,0;9.3332,-1.9343,0;1.6378,4.0014,0;;0,1.0051,0;1.7348,0,0;.1576,3.3487,0;9.3331,-.9292,0;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;8.47,-.4242,0;7.6069,.0809,0;.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;11.4998,-2.197,0;11.5118,-.6977,0;10.1986,-2.942,0;.457,4.6712,0;10.2138,.0631,0;8.8994,-2.1831,0;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;8.7225,.0074,0;8.2175,-.8557,0;7.8594,.5124,0;7.3544,-.3507,0;6.4186,1.3471,0;

Duplicates DB09175_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09175_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09175_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09175_p7.sdf

Formula	C₂₂H₂₅N₄O₂
MW	377.47
InChIKey	BJZZDOLVVLWFHN-BVHUFWOPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.5756
PSA	63.67
MR	112.402
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.52035
PM7_Total_Energy_ev	-4366.92542
PM7_Electronic_Energy_ev	-36771.98735
PM7_Dipole_Debye	7.08159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.71
PM7_LUMO_Energy_ev	-3.576
PM7_COSMO_Area_square_ang	401.59
PM7_COSMO_Volue_cubic_ang	467.63
PM7_Electron_Affinity_ev	3.576
PM7_Ionization_Energy_ev	11.71
PM7_Energy_Gap_ev	8.134
PM7_Global_Hardness_ev	4.067
PM7_Global_Softness_ev	0.24588148512417016
PM7_Chemical_Potential_ev	-7.643
PM7_Electronigativity_ev	7.643
PM7_Back_Donation_Energy_ev	-1.01675
PM7_Electrophilicity_ev	7.18163867715761
OPENEYE_Name	~{N}-[1-(2-phenylethyl)piperidin-1-ium-4-yl]-~{N}-pyrazin-2-yl-furan-2-carboxamide
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)N(c3cnccn3)C(=O)c4ccco4
Canonical_SMILES	O=C(N(c1cnccn1)[C@@H]1CC[N@H+](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/p+1/fC22H25N4O2/h25H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:11.0683,-1.9445,0;11.077,-.9445,0;10.2007,-2.442,0;.659,4.2138,0;10.2094,-.4369,0;9.3332,-1.9343,0;1.6378,4.0014,0;;0,1.0051,0;1.7348,0,0;.1576,3.3487,0;9.3331,-.9292,0;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;8.47,-.4242,0;7.6069,.0809,0;.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;11.4998,-2.197,0;11.5118,-.6977,0;10.1986,-2.942,0;.457,4.6712,0;10.2138,.0631,0;8.8994,-2.1831,0;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;8.7225,.0074,0;8.2175,-.8557,0;7.8594,.5124,0;7.3544,-.3507,0;6.4186,1.3471,0;
Duplicates	DB09175_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09175_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09175_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09175_p7.sdf