CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16987 (13254)

Formula C₂₃H₂₃N₃O₂

MW 373.45

InChIKey XKUZMIUSBMCVPP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 3.2913

PSA 66.32

MR 112.081

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.94587

PM7_Total_Energy_ev -4284.24199

PM7_Electronic_Energy_ev -37643.5079

PM7_Dipole_Debye 4.94032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.311

PM7_LUMO_Energy_ev -1.036

PM7_COSMO_Area_square_ang 363.64

PM7_COSMO_Volue_cubic_ang 463.94

PM7_Electron_Affinity_ev 1.036

PM7_Ionization_Energy_ev 9.311

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -5.1735

PM7_Electronigativity_ev 5.1735

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 3.234453444108761

OPENEYE_Name (4-benzyl-4-hydroxy-1-piperidyl)-[2-(4-pyridyl)-3-pyridyl]methanone

SMILES c1ccc(cc1)CC2(CCN(CC2)C(=O)c3cccnc3c4ccncc4)O

Canonical_SMILES O=C(c1cccnc1c1ccncc1)N1CCC(CC1)(O)Cc1ccccc1

InChI 1/C23H23N3O2/c27-22(20-7-4-12-25-21(20)19-8-13-24-14-9-19)26-15-10-23(28,11-16-26)17-18-5-2-1-3-6-18/h1-9,12-14,28H,10-11,15-17H2

InChI_3D 1S/C23H23N3O2/c27-22(20-7-4-12-25-21(20)19-8-13-24-14-9-19)26-15-10-23(28,11-16-26)17-18-5-2-1-3-6-18/h1-9,12-14,28H,10-11,15-17H2

AuxInfo 1/0/N:1,2,3,4,6,7,5,8,9,18,19,10,11,12,20,21,23,15,13,14,16,17,22,24,25,26,27,28/E:(2,3)(5,6)(8,9)(10,11)(13,14)(15,16)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;d8;s9;s8d9;s5;d6s7;s13d14;s14;;;s18;s19;s18s19;s15s22;s11d12;d10s16;s17s20s21;d17;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s28;/rC:-.6843,-7.0353,0;.3,-7.2123,0;-1.0286,-6.0964,0;-.8675,.4975,0;;.9465,-6.4426,0;-.3821,-5.3267,0;1.735,3.0002,0;2.5981,1.4951,0;-.8675,1.5027,0;2.6071,3.5002,0;3.4701,1.9951,0;1.735,2.0001,0;.8675,.4975,0;.6087,-5.4959,0;.8675,1.5027,0;2.3818,-.3797,0;3.2456,-2.8939,0;1.5106,-2.8913,0;3.2471,-1.8887,0;1.5121,-1.8861,0;2.3774,-3.3901,0;1.2519,-4.7301,0;3.479,3.0002,0;0,2.0104,0;2.3803,-1.3797,0;3.2485,.119,0;3.499,-4.7334,0;-1.0059,-7.4182,0;.4701,-7.6825,0;-1.5211,-6.0101,0;-1.3001,.2469,0;0,-.5,0;1.4386,-6.5311,0;-.5542,-4.8573,0;1.3024,3.2508,0;2.5959,.9951,0;-1.3012,1.7514,0;2.6071,4.0002,0;3.9016,1.7425,0;3.415,-3.3643,0;3.7382,-2.8082,0;1.0183,-2.8043,0;1.3398,-3.3613,0;3.7392,-1.9772,0;3.4206,-1.4197,0;1.3399,-1.4167,0;1.0197,-1.9732,0;1.6347,-5.0517,0;.869,-4.4085,0;3.3269,-5.2028,0;

Duplicates DB16987

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16987.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16987.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16987.sdf

Formula	C₂₃H₂₃N₃O₂
MW	373.45
InChIKey	XKUZMIUSBMCVPP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	3.2913
PSA	66.32
MR	112.081
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.94587
PM7_Total_Energy_ev	-4284.24199
PM7_Electronic_Energy_ev	-37643.5079
PM7_Dipole_Debye	4.94032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.311
PM7_LUMO_Energy_ev	-1.036
PM7_COSMO_Area_square_ang	363.64
PM7_COSMO_Volue_cubic_ang	463.94
PM7_Electron_Affinity_ev	1.036
PM7_Ionization_Energy_ev	9.311
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-5.1735
PM7_Electronigativity_ev	5.1735
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	3.234453444108761
OPENEYE_Name	(4-benzyl-4-hydroxy-1-piperidyl)-[2-(4-pyridyl)-3-pyridyl]methanone
SMILES	c1ccc(cc1)CC2(CCN(CC2)C(=O)c3cccnc3c4ccncc4)O
Canonical_SMILES	O=C(c1cccnc1c1ccncc1)N1CCC(CC1)(O)Cc1ccccc1
InChI	1/C23H23N3O2/c27-22(20-7-4-12-25-21(20)19-8-13-24-14-9-19)26-15-10-23(28,11-16-26)17-18-5-2-1-3-6-18/h1-9,12-14,28H,10-11,15-17H2
InChI_3D	1S/C23H23N3O2/c27-22(20-7-4-12-25-21(20)19-8-13-24-14-9-19)26-15-10-23(28,11-16-26)17-18-5-2-1-3-6-18/h1-9,12-14,28H,10-11,15-17H2
AuxInfo	1/0/N:1,2,3,4,6,7,5,8,9,18,19,10,11,12,20,21,23,15,13,14,16,17,22,24,25,26,27,28/E:(2,3)(5,6)(8,9)(10,11)(13,14)(15,16)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;d8;s9;s8d9;s5;d6s7;s13d14;s14;;;s18;s19;s18s19;s15s22;s11d12;d10s16;s17s20s21;d17;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s28;/rC:-.6843,-7.0353,0;.3,-7.2123,0;-1.0286,-6.0964,0;-.8675,.4975,0;;.9465,-6.4426,0;-.3821,-5.3267,0;1.735,3.0002,0;2.5981,1.4951,0;-.8675,1.5027,0;2.6071,3.5002,0;3.4701,1.9951,0;1.735,2.0001,0;.8675,.4975,0;.6087,-5.4959,0;.8675,1.5027,0;2.3818,-.3797,0;3.2456,-2.8939,0;1.5106,-2.8913,0;3.2471,-1.8887,0;1.5121,-1.8861,0;2.3774,-3.3901,0;1.2519,-4.7301,0;3.479,3.0002,0;0,2.0104,0;2.3803,-1.3797,0;3.2485,.119,0;3.499,-4.7334,0;-1.0059,-7.4182,0;.4701,-7.6825,0;-1.5211,-6.0101,0;-1.3001,.2469,0;0,-.5,0;1.4386,-6.5311,0;-.5542,-4.8573,0;1.3024,3.2508,0;2.5959,.9951,0;-1.3012,1.7514,0;2.6071,4.0002,0;3.9016,1.7425,0;3.415,-3.3643,0;3.7382,-2.8082,0;1.0183,-2.8043,0;1.3398,-3.3613,0;3.7392,-1.9772,0;3.4206,-1.4197,0;1.3399,-1.4167,0;1.0197,-1.9732,0;1.6347,-5.0517,0;.869,-4.4085,0;3.3269,-5.2028,0;
Duplicates	DB16987
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16987.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16987.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16987.sdf