CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13397_p7 (11140)

Formula C₂₃H₂₈N₃O

MW 362.49

InChIKey PXZDWASDNFWKSD-ZXVJJEBONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.08

logP 4.6247

PSA 43.36

MR 112.513

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.12614

PM7_Total_Energy_ev -4048.46389

PM7_Electronic_Energy_ev -35397.1877

PM7_Dipole_Debye 20.37477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.291

PM7_LUMO_Energy_ev -3.934

PM7_COSMO_Area_square_ang 389.05

PM7_COSMO_Volue_cubic_ang 475.47

PM7_Electron_Affinity_ev 3.934

PM7_Ionization_Energy_ev 11.291

PM7_Energy_Gap_ev 7.357

PM7_Global_Hardness_ev 3.6785

PM7_Global_Softness_ev 0.27184993883376374

PM7_Chemical_Potential_ev -7.6125

PM7_Electronigativity_ev 7.6125

PM7_Back_Donation_Energy_ev -0.919625

PM7_Electrophilicity_ev 7.8768732159847765

OPENEYE_Name 3-(2,2-diphenylethyl)-5-(2-piperidin-1-ium-1-ylethyl)-1,2,4-oxadiazole

SMILES c1ccc(cc1)C(c2ccccc2)Cc3nc(on3)CC[NH+]4CCCCC4

Canonical_SMILES C1CC[NH+](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/p+1/fC23H28N3O/h26H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:.5876,8.6364,0;-6.9147,8.1091,0;.1522,7.7361,0;.0305,9.4669,0;-6.4792,9.0094,0;-6.3576,7.2787,0;-.8506,7.6657,0;-.9722,9.3964,0;-5.4765,9.0799,0;-5.3548,7.3491,0;-1.4178,8.4954,0;-4.9092,8.2501,0;-3.0233,6.3777,0;-2.4161,4.8783,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.0934,7.3752,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.1635,8.3728,0;-2.1732,5.8483,0;-3.7911,5.7345,0;0,2.0104,0;-3.4137,4.8035,0;1.0864,8.6714,0;-7.4134,8.0741,0;.4325,7.3221,0;.2502,9.916,0;-6.7595,9.4234,0;-6.5772,6.8295,0;-1.0683,7.2156,0;-1.2507,9.8116,0;-5.2588,9.53,0;-5.0763,6.9339,0;.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;-3.5922,7.3402,0;-2.5946,7.4103,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.1986,8.8715,0;.3221,2.3928,0;

Duplicates DB13397_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13397_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13397_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13397_p7.sdf

Formula	C₂₃H₂₈N₃O
MW	362.49
InChIKey	PXZDWASDNFWKSD-ZXVJJEBONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.08
logP	4.6247
PSA	43.36
MR	112.513
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.12614
PM7_Total_Energy_ev	-4048.46389
PM7_Electronic_Energy_ev	-35397.1877
PM7_Dipole_Debye	20.37477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.291
PM7_LUMO_Energy_ev	-3.934
PM7_COSMO_Area_square_ang	389.05
PM7_COSMO_Volue_cubic_ang	475.47
PM7_Electron_Affinity_ev	3.934
PM7_Ionization_Energy_ev	11.291
PM7_Energy_Gap_ev	7.357
PM7_Global_Hardness_ev	3.6785
PM7_Global_Softness_ev	0.27184993883376374
PM7_Chemical_Potential_ev	-7.6125
PM7_Electronigativity_ev	7.6125
PM7_Back_Donation_Energy_ev	-0.919625
PM7_Electrophilicity_ev	7.8768732159847765
OPENEYE_Name	3-(2,2-diphenylethyl)-5-(2-piperidin-1-ium-1-ylethyl)-1,2,4-oxadiazole
SMILES	c1ccc(cc1)C(c2ccccc2)Cc3nc(on3)CC[NH+]4CCCCC4
Canonical_SMILES	C1CC[NH+](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/p+1/fC23H28N3O/h26H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:.5876,8.6364,0;-6.9147,8.1091,0;.1522,7.7361,0;.0305,9.4669,0;-6.4792,9.0094,0;-6.3576,7.2787,0;-.8506,7.6657,0;-.9722,9.3964,0;-5.4765,9.0799,0;-5.3548,7.3491,0;-1.4178,8.4954,0;-4.9092,8.2501,0;-3.0233,6.3777,0;-2.4161,4.8783,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.0934,7.3752,0;-1.7718,4.1135,0;-1.1275,3.3488,0;-3.1635,8.3728,0;-2.1732,5.8483,0;-3.7911,5.7345,0;0,2.0104,0;-3.4137,4.8035,0;1.0864,8.6714,0;-7.4134,8.0741,0;.4325,7.3221,0;.2502,9.916,0;-6.7595,9.4234,0;-6.5772,6.8295,0;-1.0683,7.2156,0;-1.2507,9.8116,0;-5.2588,9.53,0;-5.0763,6.9339,0;.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;-3.5922,7.3402,0;-2.5946,7.4103,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;-3.1986,8.8715,0;.3221,2.3928,0;
Duplicates	DB13397_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13397_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13397_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13397_p7.sdf