CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15212 (12312)

Formula C₂₈H₃₀N₂O₆

MW 490.55

InChIKey ZHKNLJLMDFQVHJ-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 5.5541

PSA 94.26

MR 137.507

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.93756

PM7_Total_Energy_ev -5986.30006

PM7_Electronic_Energy_ev -56264.85801

PM7_Dipole_Debye 2.91236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.359

PM7_LUMO_Energy_ev -0.207

PM7_COSMO_Area_square_ang 485.02

PM7_COSMO_Volue_cubic_ang 589.64

PM7_Electron_Affinity_ev 0.207

PM7_Ionization_Energy_ev 8.359

PM7_Energy_Gap_ev 8.152

PM7_Global_Hardness_ev 4.076

PM7_Global_Softness_ev 0.24533856722276742

PM7_Chemical_Potential_ev -4.283

PM7_Electronigativity_ev 4.283

PM7_Back_Donation_Energy_ev -1.019

PM7_Electrophilicity_ev 2.250256256133464

OPENEYE_Name (2~{R})-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid

SMILES c1ccc2c(c1)nc(o2)N(Cc3cccc(c3)OC(C(=O)O)CC)CCCOc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)OCCCN(c1nc2c(o1)cccc2)Cc1cccc(c1)O[C@@H](C(=O)O)CC

InChI 1/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32)/f/h31H

InChI_3D 1S/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32)/t25-/m1/s1

AuxInfo 1/1/N:21,22,24,1,2,3,25,4,7,5,6,8,9,10,11,26,27,12,23,13,16,17,18,14,28,15,20,19,29,30,31,33,34,35,36,32/E:(12,13)(14,15)(31,32)/F:21,22,24,1,2,3,25,4,7,5,6,8,9,10,11,26,27,12,23,13,16,17,18,14,28,15,20,19,29,30,33,31,34,35,36,32/E:(12,13)(14,15)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;;d8;s9;;s4d12;d5;d6s14;s8d9;s10d11;d7s12;;;;;s13;s21;;s25;s25;s20s24;s14d19;s19s23s26;d20;s15s19;s20;s16s22;s17s27;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s33;/rC:;0,1.0058,0;6.0331,3.9695,0;5.5369,3.1013,0;.868,-.4978,0;.868,1.5138,0;7.0383,3.971,0;5.0284,-4.7042,0;6.531,-5.5716,0;5.5309,-3.8336,0;7.0335,-4.701,0;7.0409,2.236,0;6.0357,2.2345,0;1.736,-.0012,0;1.736,1.0058,0;5.531,-5.5688,0;6.536,-3.8276,0;7.5473,3.1043,0;3.2858,.5023,0;9.5499,1.3753,0;10.7791,3.2431,0;4.031,-6.4349,0;5.5357,1.3685,0;9.9139,2.7418,0;6.0359,-1.2296,0;5.5358,-.3636,0;6.5359,-2.0956,0;9.0486,2.2405,0;2.6938,-.3125,0;5.0358,.5024,0;10.5499,1.3768,0;2.6938,1.3169,0;9.0512,.5085,0;5.031,-6.4348,0;7.036,-2.9616,0;8.5473,3.1058,0;-.4327,-.2506,0;-.4337,1.2545,0;5.7818,4.4018,0;5.0369,3.1005,0;.8677,-.9978,0;.868,2.0138,0;7.2863,4.4051,0;4.5284,-4.7049,0;6.7804,-6.005,0;5.2796,-3.4014,0;7.5335,-4.7025,0;7.2903,1.8027,0;11.0298,2.8105,0;10.5285,3.6758,0;11.2118,3.4938,0;4.031,-5.9349,0;4.031,-6.9349,0;3.531,-6.4349,0;5.9688,1.1185,0;5.1027,1.6184,0;10.1645,2.3092,0;9.6632,3.1745,0;6.4689,-.9796,0;5.6029,-1.4796,0;5.1029,-.6136,0;5.9688,-.1136,0;6.9689,-1.8456,0;6.103,-2.3456,0;8.616,1.9899,0;9.3019,.0758,0;

Duplicates DB15212

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15212.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15212.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15212.sdf

Formula	C₂₈H₃₀N₂O₆
MW	490.55
InChIKey	ZHKNLJLMDFQVHJ-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	5.5541
PSA	94.26
MR	137.507
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.93756
PM7_Total_Energy_ev	-5986.30006
PM7_Electronic_Energy_ev	-56264.85801
PM7_Dipole_Debye	2.91236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.359
PM7_LUMO_Energy_ev	-0.207
PM7_COSMO_Area_square_ang	485.02
PM7_COSMO_Volue_cubic_ang	589.64
PM7_Electron_Affinity_ev	0.207
PM7_Ionization_Energy_ev	8.359
PM7_Energy_Gap_ev	8.152
PM7_Global_Hardness_ev	4.076
PM7_Global_Softness_ev	0.24533856722276742
PM7_Chemical_Potential_ev	-4.283
PM7_Electronigativity_ev	4.283
PM7_Back_Donation_Energy_ev	-1.019
PM7_Electrophilicity_ev	2.250256256133464
OPENEYE_Name	(2~{R})-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid
SMILES	c1ccc2c(c1)nc(o2)N(Cc3cccc(c3)OC(C(=O)O)CC)CCCOc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)OCCCN(c1nc2c(o1)cccc2)Cc1cccc(c1)O[C@@H](C(=O)O)CC
InChI	1/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32)/f/h31H
InChI_3D	1S/C28H30N2O6/c1-3-25(27(31)32)35-23-9-6-8-20(18-23)19-30(28-29-24-10-4-5-11-26(24)36-28)16-7-17-34-22-14-12-21(33-2)13-15-22/h4-6,8-15,18,25H,3,7,16-17,19H2,1-2H3,(H,31,32)/t25-/m1/s1
AuxInfo	1/1/N:21,22,24,1,2,3,25,4,7,5,6,8,9,10,11,26,27,12,23,13,16,17,18,14,28,15,20,19,29,30,31,33,34,35,36,32/E:(12,13)(14,15)(31,32)/F:21,22,24,1,2,3,25,4,7,5,6,8,9,10,11,26,27,12,23,13,16,17,18,14,28,15,20,19,29,30,33,31,34,35,36,32/E:(12,13)(14,15)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;;d8;s9;;s4d12;d5;d6s14;s8d9;s10d11;d7s12;;;;;s13;s21;;s25;s25;s20s24;s14d19;s19s23s26;d20;s15s19;s20;s16s22;s17s27;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s33;/rC:;0,1.0058,0;6.0331,3.9695,0;5.5369,3.1013,0;.868,-.4978,0;.868,1.5138,0;7.0383,3.971,0;5.0284,-4.7042,0;6.531,-5.5716,0;5.5309,-3.8336,0;7.0335,-4.701,0;7.0409,2.236,0;6.0357,2.2345,0;1.736,-.0012,0;1.736,1.0058,0;5.531,-5.5688,0;6.536,-3.8276,0;7.5473,3.1043,0;3.2858,.5023,0;9.5499,1.3753,0;10.7791,3.2431,0;4.031,-6.4349,0;5.5357,1.3685,0;9.9139,2.7418,0;6.0359,-1.2296,0;5.5358,-.3636,0;6.5359,-2.0956,0;9.0486,2.2405,0;2.6938,-.3125,0;5.0358,.5024,0;10.5499,1.3768,0;2.6938,1.3169,0;9.0512,.5085,0;5.031,-6.4348,0;7.036,-2.9616,0;8.5473,3.1058,0;-.4327,-.2506,0;-.4337,1.2545,0;5.7818,4.4018,0;5.0369,3.1005,0;.8677,-.9978,0;.868,2.0138,0;7.2863,4.4051,0;4.5284,-4.7049,0;6.7804,-6.005,0;5.2796,-3.4014,0;7.5335,-4.7025,0;7.2903,1.8027,0;11.0298,2.8105,0;10.5285,3.6758,0;11.2118,3.4938,0;4.031,-5.9349,0;4.031,-6.9349,0;3.531,-6.4349,0;5.9688,1.1185,0;5.1027,1.6184,0;10.1645,2.3092,0;9.6632,3.1745,0;6.4689,-.9796,0;5.6029,-1.4796,0;5.1029,-.6136,0;5.9688,-.1136,0;6.9689,-1.8456,0;6.103,-2.3456,0;8.616,1.9899,0;9.3019,.0758,0;
Duplicates	DB15212
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15212.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15212.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15212.sdf