CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13397_p0 (11139)

Formula C₂₃H₂₇N₃O

MW 361.49

InChIKey PXZDWASDNFWKSD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 4.4105

PSA 42.16

MR 111.55

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.58951

PM7_Total_Energy_ev -4041.25082

PM7_Electronic_Energy_ev -34357.44664

PM7_Dipole_Debye 2.71197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.883

PM7_LUMO_Energy_ev -0.328

PM7_COSMO_Area_square_ang 395.09

PM7_COSMO_Volue_cubic_ang 467.16

PM7_Electron_Affinity_ev 0.328

PM7_Ionization_Energy_ev 8.883

PM7_Energy_Gap_ev 8.555

PM7_Global_Hardness_ev 4.2775

PM7_Global_Softness_ev 0.23378141437755698

PM7_Chemical_Potential_ev -4.6055

PM7_Electronigativity_ev 4.6055

PM7_Back_Donation_Energy_ev -1.069375

PM7_Electrophilicity_ev 2.4793255698421977

OPENEYE_Name 3-(2,2-diphenylethyl)-5-[2-(1-piperidyl)ethyl]-1,2,4-oxadiazole

SMILES c1ccc(cc1)C(c2ccccc2)Cc3nc(on3)CCN4CCCCC4

Canonical_SMILES C1CCN(CC1)CCc1onc(n1)CC(c1ccccc1)c1ccccc1

InChI 1/C23H27N3O/c1-4-10-19(11-5-1)21(20-12-6-2-7-13-20)18-22-24-23(27-25-22)14-17-26-15-8-3-9-16-26/h1-2,4-7,10-13,21H,3,8-9,14-18H2

InChI_3D 1S/C23H27N3O/c1-4-10-19(11-5-1)21(20-12-6-2-7-13-20)18-22-24-23(27-25-22)14-17-26-15-8-3-9-16-26/h1-2,4-7,10-13,21H,3,8-9,14-18H2

AuxInfo 1/0/N:1,2,15,3,4,5,6,16,17,7,8,9,10,21,18,19,22,20,11,12,23,13,14,24,25,26,27/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(15,16)(19,20)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s15;s16;s17;s13;s14;s21;s11s12s20;s13d14;d13;s18s19s22;s14s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:4.7185,5.9492,0;-1.3588,10.3797,0;3.8054,5.5413,0;4.8275,6.9433,0;-.4458,10.7876,0;-1.4678,9.3856,0;2.9932,6.1334,0;4.0152,7.5354,0;.3665,10.1954,0;-.6556,8.7934,0;3.094,7.1335,0;.2657,9.1953,0;.5017,6.5483,0;0,5.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.0907,7.3564,0;0,4.0104,0;0,3.0104,0;1.6798,8.1644,0;.8107,5.5957,0;-.4999,6.5511,0;0,2.0104,0;-.8111,5.596,0;5.1225,5.6547,0;-1.7628,10.6742,0;3.7531,5.044,0;5.2849,7.1452,0;-.3934,11.2848,0;-1.9252,9.1836,0;2.5367,5.9295,0;4.0698,8.0324,0;.823,10.3994,0;-.7101,8.2964,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.6867,7.6509,0;1.4948,7.0618,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;1.9744,8.5685,0;

Duplicates DB13397_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13397_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13397_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13397_p0.sdf

Formula	C₂₃H₂₇N₃O
MW	361.49
InChIKey	PXZDWASDNFWKSD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	4.4105
PSA	42.16
MR	111.55
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.58951
PM7_Total_Energy_ev	-4041.25082
PM7_Electronic_Energy_ev	-34357.44664
PM7_Dipole_Debye	2.71197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.883
PM7_LUMO_Energy_ev	-0.328
PM7_COSMO_Area_square_ang	395.09
PM7_COSMO_Volue_cubic_ang	467.16
PM7_Electron_Affinity_ev	0.328
PM7_Ionization_Energy_ev	8.883
PM7_Energy_Gap_ev	8.555
PM7_Global_Hardness_ev	4.2775
PM7_Global_Softness_ev	0.23378141437755698
PM7_Chemical_Potential_ev	-4.6055
PM7_Electronigativity_ev	4.6055
PM7_Back_Donation_Energy_ev	-1.069375
PM7_Electrophilicity_ev	2.4793255698421977
OPENEYE_Name	3-(2,2-diphenylethyl)-5-[2-(1-piperidyl)ethyl]-1,2,4-oxadiazole
SMILES	c1ccc(cc1)C(c2ccccc2)Cc3nc(on3)CCN4CCCCC4
Canonical_SMILES	C1CCN(CC1)CCc1onc(n1)CC(c1ccccc1)c1ccccc1
InChI	1/C23H27N3O/c1-4-10-19(11-5-1)21(20-12-6-2-7-13-20)18-22-24-23(27-25-22)14-17-26-15-8-3-9-16-26/h1-2,4-7,10-13,21H,3,8-9,14-18H2
InChI_3D	1S/C23H27N3O/c1-4-10-19(11-5-1)21(20-12-6-2-7-13-20)18-22-24-23(27-25-22)14-17-26-15-8-3-9-16-26/h1-2,4-7,10-13,21H,3,8-9,14-18H2
AuxInfo	1/0/N:1,2,15,3,4,5,6,16,17,7,8,9,10,21,18,19,22,20,11,12,23,13,14,24,25,26,27/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(15,16)(19,20)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s15;s16;s17;s13;s14;s21;s11s12s20;s13d14;d13;s18s19s22;s14s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;/rC:4.7185,5.9492,0;-1.3588,10.3797,0;3.8054,5.5413,0;4.8275,6.9433,0;-.4458,10.7876,0;-1.4678,9.3856,0;2.9932,6.1334,0;4.0152,7.5354,0;.3665,10.1954,0;-.6556,8.7934,0;3.094,7.1335,0;.2657,9.1953,0;.5017,6.5483,0;0,5.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.0907,7.3564,0;0,4.0104,0;0,3.0104,0;1.6798,8.1644,0;.8107,5.5957,0;-.4999,6.5511,0;0,2.0104,0;-.8111,5.596,0;5.1225,5.6547,0;-1.7628,10.6742,0;3.7531,5.044,0;5.2849,7.1452,0;-.3934,11.2848,0;-1.9252,9.1836,0;2.5367,5.9295,0;4.0698,8.0324,0;.823,10.3994,0;-.7101,8.2964,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.6867,7.6509,0;1.4948,7.0618,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;1.9744,8.5685,0;
Duplicates	DB13397_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13397_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13397_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13397_p0.sdf