CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07011_p0 (6352)

Formula C₂₂H₂₃N₃O₃

MW 377.44

InChIKey HHOPJGKEAIIIDF-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 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 3.5823

PSA 48.75

MR 109.338

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.71178

PM7_Total_Energy_ev -4454.77815

PM7_Electronic_Energy_ev -36624.22145

PM7_Dipole_Debye 6.94764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.419

PM7_COSMO_Area_square_ang 390.98

PM7_COSMO_Volue_cubic_ang 446.14

PM7_Electron_Affinity_ev 0.419

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 8.449

PM7_Global_Hardness_ev 4.2245

PM7_Global_Softness_ev 0.23671440407148775

PM7_Chemical_Potential_ev -4.6435

PM7_Electronigativity_ev 4.6435

PM7_Back_Donation_Energy_ev -1.056125

PM7_Electrophilicity_ev 2.552028908746597

OPENEYE_Name (1~{S},3~{S})-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-imidazol-1-ylphenoxy)piperidine

SMILES c1cc2c(cc1CN3CCCC(C3)Oc4ccc(cc4)n5ccnc5)OCO2

Canonical_SMILES C1CN(C[C@H](C1)Oc1ccc(cc1)n1cncc1)Cc1ccc2c(c1)OCO2

InChI 1/C22H23N3O3/c1-2-20(28-19-6-4-18(5-7-19)25-11-9-23-15-25)14-24(10-1)13-17-3-8-21-22(12-17)27-16-26-21/h3-9,11-12,15,20H,1-2,10,13-14,16H2

InChI_3D 1S/C22H23N3O3/c1-2-20(28-19-6-4-18(5-7-19)25-11-9-23-15-25)14-24(10-1)13-17-3-8-21-22(12-17)27-16-26-21/h3-9,11-12,15,20H,1-2,10,13-14,16H2/t20-/m0/s1

AuxInfo 1/0/N:16,17,1,2,3,5,6,4,8,18,9,7,22,19,10,20,11,12,15,21,13,14,23,25,24,26,27,28/E:(4,5)(6,7)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d8;;s1d7;s2d3;s4;s7d13;s5d6;;s16;s16;;;s17s19;s11;s8d10;s9s10s12;s18s19s22;s13s20;s14s20;s15s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;/rC:-.8703,4.5145,0;3.5395,-1.6838,0;4.8697,-.5699,0;-.8748,5.5202,0;2.8941,-.9132,0;4.2243,.2008,0;.8659,4.5119,0;5.7703,-3.78,0;4.925,-3.2457,0;6.1683,-2.2077,0;0,4.0104,0;4.524,-1.5083,0;-.0002,6.0167,0;.8712,5.512,0;3.2333,.0331,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;1.2123,7.1054,0;.8675,.4975,0;0,3.0104,0;6.539,-3.1382,0;5.1661,-2.2749,0;0,2.0104,0;.2107,7.0014,0;1.6207,6.1847,0;2.5912,.7997,0;-1.303,4.2639,0;3.3687,-2.1537,0;5.3623,-.4842,0;-1.3075,5.7708,0;2.4019,-1.001,0;4.3972,.67,0;1.2984,4.2611,0;5.8033,-4.2789,0;4.461,-3.432,0;6.4348,-1.7847,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.109,7.5946,0;1.6881,7.2592,0;1.0376,.0273,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates DB07011_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07011_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07011_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07011_p0.sdf

Formula	C₂₂H₂₃N₃O₃
MW	377.44
InChIKey	HHOPJGKEAIIIDF-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	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	3.5823
PSA	48.75
MR	109.338
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.71178
PM7_Total_Energy_ev	-4454.77815
PM7_Electronic_Energy_ev	-36624.22145
PM7_Dipole_Debye	6.94764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.419
PM7_COSMO_Area_square_ang	390.98
PM7_COSMO_Volue_cubic_ang	446.14
PM7_Electron_Affinity_ev	0.419
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	8.449
PM7_Global_Hardness_ev	4.2245
PM7_Global_Softness_ev	0.23671440407148775
PM7_Chemical_Potential_ev	-4.6435
PM7_Electronigativity_ev	4.6435
PM7_Back_Donation_Energy_ev	-1.056125
PM7_Electrophilicity_ev	2.552028908746597
OPENEYE_Name	(1~{S},3~{S})-1-(1,3-benzodioxol-5-ylmethyl)-3-(4-imidazol-1-ylphenoxy)piperidine
SMILES	c1cc2c(cc1CN3CCCC(C3)Oc4ccc(cc4)n5ccnc5)OCO2
Canonical_SMILES	C1CN(C[C@H](C1)Oc1ccc(cc1)n1cncc1)Cc1ccc2c(c1)OCO2
InChI	1/C22H23N3O3/c1-2-20(28-19-6-4-18(5-7-19)25-11-9-23-15-25)14-24(10-1)13-17-3-8-21-22(12-17)27-16-26-21/h3-9,11-12,15,20H,1-2,10,13-14,16H2
InChI_3D	1S/C22H23N3O3/c1-2-20(28-19-6-4-18(5-7-19)25-11-9-23-15-25)14-24(10-1)13-17-3-8-21-22(12-17)27-16-26-21/h3-9,11-12,15,20H,1-2,10,13-14,16H2/t20-/m0/s1
AuxInfo	1/0/N:16,17,1,2,3,5,6,4,8,18,9,7,22,19,10,20,11,12,15,21,13,14,23,25,24,26,27,28/E:(4,5)(6,7)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d8;;s1d7;s2d3;s4;s7d13;s5d6;;s16;s16;;;s17s19;s11;s8d10;s9s10s12;s18s19s22;s13s20;s14s20;s15s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;/rC:-.8703,4.5145,0;3.5395,-1.6838,0;4.8697,-.5699,0;-.8748,5.5202,0;2.8941,-.9132,0;4.2243,.2008,0;.8659,4.5119,0;5.7703,-3.78,0;4.925,-3.2457,0;6.1683,-2.2077,0;0,4.0104,0;4.524,-1.5083,0;-.0002,6.0167,0;.8712,5.512,0;3.2333,.0331,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;1.2123,7.1054,0;.8675,.4975,0;0,3.0104,0;6.539,-3.1382,0;5.1661,-2.2749,0;0,2.0104,0;.2107,7.0014,0;1.6207,6.1847,0;2.5912,.7997,0;-1.303,4.2639,0;3.3687,-2.1537,0;5.3623,-.4842,0;-1.3075,5.7708,0;2.4019,-1.001,0;4.3972,.67,0;1.2984,4.2611,0;5.8033,-4.2789,0;4.461,-3.432,0;6.4348,-1.7847,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.109,7.5946,0;1.6881,7.2592,0;1.0376,.0273,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	DB07011_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07011_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07011_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07011_p0.sdf