CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12705 (10489)

Formula C₂₅H₃₁N₃O₅

MW 453.54

InChIKey KJKKMMMRWISKRF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 4.0676

PSA 110.73

MR 124.706

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.24248

PM7_Total_Energy_ev -5522.1906

PM7_Electronic_Energy_ev -47469.55748

PM7_Dipole_Debye 5.16895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.273

PM7_LUMO_Energy_ev -1.27

PM7_COSMO_Area_square_ang 482.2

PM7_COSMO_Volue_cubic_ang 548.45

PM7_Electron_Affinity_ev 1.27

PM7_Ionization_Energy_ev 9.273

PM7_Energy_Gap_ev 8.003

PM7_Global_Hardness_ev 4.0015

PM7_Global_Softness_ev 0.24990628514307134

PM7_Chemical_Potential_ev -5.2715

PM7_Electronigativity_ev 5.2715

PM7_Back_Donation_Energy_ev -1.000375

PM7_Electrophilicity_ev 3.47228692365363

OPENEYE_Name (2~{S})-3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methyl-phenoxy]propane-1,2-diol

SMILES c1c(cc(c(c1C)OCC(CO)O)CC)c2nc(on2)c3cc(nc(c3)OC)C4CCCC4

Canonical_SMILES OC[C@@H](COc1c(C)cc(cc1CC)c1noc(n1)c1cc(OC)nc(c1)C1CCCC1)O

InChI 1/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3

InChI_3D 1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1

AuxInfo 1/0/N:20,19,21,22,14,15,16,17,1,2,3,4,23,24,7,8,18,5,6,25,10,11,9,12,13,26,27,28,30,31,33,32,29/E:(5,6)(7,8)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;d7s8;s3;d4;s5;s6;;s14;s14;s15;s10s16s17;s7;;;s8s20;;;s23s24;d10s11;s12d13;d12;s13s28;s23;s25;s9s24;s11s21;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s30;s31;/rC:-2.0848,-3.2369,0;-.6828,-4.259,0;-.8675,.4975,0;.8675,.4975,0;-1.0907,-3.346,0;;-2.677,-4.0492,0;-1.275,-5.0713,0;-2.2751,-4.9705,0;-.8675,1.5027,0;.8675,1.5027,0;-.5017,-2.5379,0;0,-1,0;-2.3901,3.9908,0;-3.3423,3.6801,0;-1.7986,3.1828,0;-3.3391,2.6756,0;-2.3856,2.3732,0;-3.671,-3.9401,0;-.4591,-6.8973,0;1.7379,3.0001,0;-.867,-5.9843,0;-6.289,-6.0662,0;-4.3003,-6.2785,0;-5.2947,-6.1723,0;0,2.0104,0;-.8107,-1.5853,0;.4999,-2.5407,0;.8111,-1.5856,0;-7.2834,-5.9601,0;-5.4008,-7.1667,0;-3.306,-6.3846,0;1.735,2.0001,0;-2.2868,-2.7795,0;-.1856,-4.3114,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5944,4.4472,0;-1.9578,4.2421,0;-3.8394,3.6266,0;-3.4472,4.169,0;-1.4279,3.5184,0;-1.4264,2.8489,0;-3.4402,2.186,0;-3.8365,2.7257,0;-2.5867,1.9154,0;-3.6165,-3.4431,0;-3.7255,-4.4371,0;-4.168,-3.8856,0;-.0026,-6.6933,0;-.9156,-7.1013,0;-.2551,-7.3538,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.4105,-5.7803,0;-1.3235,-6.1883,0;-6.236,-5.569,0;-6.3421,-6.5634,0;-4.3534,-6.7756,0;-4.2473,-5.7813,0;-5.2416,-5.6752,0;-7.486,-5.503,0;-5.8579,-7.3693,0;

Duplicates DB12705

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12705.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12705.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12705.sdf

Formula	C₂₅H₃₁N₃O₅
MW	453.54
InChIKey	KJKKMMMRWISKRF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	4.0676
PSA	110.73
MR	124.706
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.24248
PM7_Total_Energy_ev	-5522.1906
PM7_Electronic_Energy_ev	-47469.55748
PM7_Dipole_Debye	5.16895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.273
PM7_LUMO_Energy_ev	-1.27
PM7_COSMO_Area_square_ang	482.2
PM7_COSMO_Volue_cubic_ang	548.45
PM7_Electron_Affinity_ev	1.27
PM7_Ionization_Energy_ev	9.273
PM7_Energy_Gap_ev	8.003
PM7_Global_Hardness_ev	4.0015
PM7_Global_Softness_ev	0.24990628514307134
PM7_Chemical_Potential_ev	-5.2715
PM7_Electronigativity_ev	5.2715
PM7_Back_Donation_Energy_ev	-1.000375
PM7_Electrophilicity_ev	3.47228692365363
OPENEYE_Name	(2~{S})-3-[4-[5-(2-cyclopentyl-6-methoxy-4-pyridyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methyl-phenoxy]propane-1,2-diol
SMILES	c1c(cc(c(c1C)OCC(CO)O)CC)c2nc(on2)c3cc(nc(c3)OC)C4CCCC4
Canonical_SMILES	OC[C@@H](COc1c(C)cc(cc1CC)c1noc(n1)c1cc(OC)nc(c1)C1CCCC1)O
InChI	1/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3
InChI_3D	1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1
AuxInfo	1/0/N:20,19,21,22,14,15,16,17,1,2,3,4,23,24,7,8,18,5,6,25,10,11,9,12,13,26,27,28,30,31,33,32,29/E:(5,6)(7,8)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;d7s8;s3;d4;s5;s6;;s14;s14;s15;s10s16s17;s7;;;s8s20;;;s23s24;d10s11;s12d13;d12;s13s28;s23;s25;s9s24;s11s21;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s30;s31;/rC:-2.0848,-3.2369,0;-.6828,-4.259,0;-.8675,.4975,0;.8675,.4975,0;-1.0907,-3.346,0;;-2.677,-4.0492,0;-1.275,-5.0713,0;-2.2751,-4.9705,0;-.8675,1.5027,0;.8675,1.5027,0;-.5017,-2.5379,0;0,-1,0;-2.3901,3.9908,0;-3.3423,3.6801,0;-1.7986,3.1828,0;-3.3391,2.6756,0;-2.3856,2.3732,0;-3.671,-3.9401,0;-.4591,-6.8973,0;1.7379,3.0001,0;-.867,-5.9843,0;-6.289,-6.0662,0;-4.3003,-6.2785,0;-5.2947,-6.1723,0;0,2.0104,0;-.8107,-1.5853,0;.4999,-2.5407,0;.8111,-1.5856,0;-7.2834,-5.9601,0;-5.4008,-7.1667,0;-3.306,-6.3846,0;1.735,2.0001,0;-2.2868,-2.7795,0;-.1856,-4.3114,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5944,4.4472,0;-1.9578,4.2421,0;-3.8394,3.6266,0;-3.4472,4.169,0;-1.4279,3.5184,0;-1.4264,2.8489,0;-3.4402,2.186,0;-3.8365,2.7257,0;-2.5867,1.9154,0;-3.6165,-3.4431,0;-3.7255,-4.4371,0;-4.168,-3.8856,0;-.0026,-6.6933,0;-.9156,-7.1013,0;-.2551,-7.3538,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.4105,-5.7803,0;-1.3235,-6.1883,0;-6.236,-5.569,0;-6.3421,-6.5634,0;-4.3534,-6.7756,0;-4.2473,-5.7813,0;-5.2416,-5.6752,0;-7.486,-5.503,0;-5.8579,-7.3693,0;
Duplicates	DB12705
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12705.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12705.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12705.sdf