CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14948 (12139)

Formula C₂₉H₂₆N₂O₅

MW 482.53

InChIKey GQBRZBHEPUQRPL-MTTPVDACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.63

logP 6.8159

PSA 101.66

MR 136.35

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.20327

PM7_Total_Energy_ev -5759.35688

PM7_Electronic_Energy_ev -52258.7499

PM7_Dipole_Debye 5.90425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -0.665

PM7_COSMO_Area_square_ang 479.41

PM7_COSMO_Volue_cubic_ang 592.96

PM7_Electron_Affinity_ev 0.665

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 8.21

PM7_Global_Hardness_ev 4.105

PM7_Global_Softness_ev 0.243605359317905

PM7_Chemical_Potential_ev -4.77

PM7_Electronigativity_ev 4.77

PM7_Back_Donation_Energy_ev -1.02625

PM7_Electrophilicity_ev 2.7713641900121804

OPENEYE_Name 1-[4-[4-[3-methyl-4-[[(1~{R})-1-phenylethoxy]carbonylamino]isoxazol-5-yl]phenyl]phenyl]cyclopropanecarboxylic acid

SMILES c1ccc(cc1)C(C)OC(=O)Nc2c(onc2C)c3ccc(cc3)c4ccc(cc4)C5(CC5)C(=O)O

Canonical_SMILES O=C(O[C@@H](c1ccccc1)C)Nc1c(C)noc1c1ccc(cc1)c1ccc(cc1)C1(CC1)C(=O)O

InChI 1/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/f/h30,32H

InChI_3D 1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1

AuxInfo 1/1/N:27,28,1,2,3,12,13,4,5,6,7,8,9,10,11,24,25,21,29,18,14,15,16,17,19,20,22,23,26,31,30,32,35,33,36,34/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(32,33)/F:27,28,1,2,3,12,13,4,5,6,7,8,9,10,11,24,25,21,29,18,14,15,16,17,19,20,22,23,26,31,30,35,32,33,36,34/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;d8;s9;s2;d3;s4d5;s8d9s14;s6d7;s10d11;d12s13;;s16d19;s19;;;;s24;s17s22s24s25;s21;;s18s28;d21;s19s23;d22;d23;s20s30;s22;s23s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s27;s27;s27;s28;s28;s28;s29;s31;s35;/rC:2.3,-6.7857,0;1.3052,-6.6828,0;2.8912,-5.9792,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;-4.8621,1.5179,0;-4.3266,3.1682,0;-5.8182,1.8281,0;-5.2827,3.4784,0;.8976,-5.7639,0;2.4835,-5.0603,0;-3.1699,1.8809,0;-4.1211,2.1895,0;-1.2577,1.2604,0;-6.0334,2.81,0;1.4847,-4.9481,0;;-.3065,.9518,0;1.0015,0,0;-8.1677,2.4673,0;-.6249,-2.3285,0;-7.5596,4.3424,0;-8.4868,3.9677,0;-7.698,3.3501,0;1.5883,-.8097,0;-.1391,-3.754,0;.775,-3.3484,0;1.3133,.9518,0;-1.0305,-1.4144,0;-9.1671,2.4327,0;-1.2138,-3.1368,0;.5008,1.5426,0;-7.6381,1.6191,0;.3694,-2.4343,0;2.5027,-7.2428,0;1.0114,-7.0873,0;3.3883,-6.0328,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-4.7572,1.029,0;-3.9547,3.5024,0;-6.1886,1.4923,0;-5.3855,3.9678,0;.4003,-5.7125,0;2.7791,-4.6571,0;-7.6638,4.8314,0;-7.06,4.3602,0;-8.8586,3.6334,0;-8.7516,4.3918,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;.0637,-4.211,0;-.5961,-3.9567,0;-.3419,-3.2969,0;1.232,-3.1457,0;-1.5277,-1.3615,0;-7.8729,1.1777,0;

Duplicates DB14948

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14948.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14948.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14948.sdf

Formula	C₂₉H₂₆N₂O₅
MW	482.53
InChIKey	GQBRZBHEPUQRPL-MTTPVDACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.63
logP	6.8159
PSA	101.66
MR	136.35
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.20327
PM7_Total_Energy_ev	-5759.35688
PM7_Electronic_Energy_ev	-52258.7499
PM7_Dipole_Debye	5.90425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-0.665
PM7_COSMO_Area_square_ang	479.41
PM7_COSMO_Volue_cubic_ang	592.96
PM7_Electron_Affinity_ev	0.665
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	8.21
PM7_Global_Hardness_ev	4.105
PM7_Global_Softness_ev	0.243605359317905
PM7_Chemical_Potential_ev	-4.77
PM7_Electronigativity_ev	4.77
PM7_Back_Donation_Energy_ev	-1.02625
PM7_Electrophilicity_ev	2.7713641900121804
OPENEYE_Name	1-[4-[4-[3-methyl-4-[[(1~{R})-1-phenylethoxy]carbonylamino]isoxazol-5-yl]phenyl]phenyl]cyclopropanecarboxylic acid
SMILES	c1ccc(cc1)C(C)OC(=O)Nc2c(onc2C)c3ccc(cc3)c4ccc(cc4)C5(CC5)C(=O)O
Canonical_SMILES	O=C(O[C@@H](c1ccccc1)C)Nc1c(C)noc1c1ccc(cc1)c1ccc(cc1)C1(CC1)C(=O)O
InChI	1/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/f/h30,32H
InChI_3D	1S/C29H26N2O5/c1-18-25(30-28(34)35-19(2)20-6-4-3-5-7-20)26(36-31-18)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(16-17-29)27(32)33/h3-15,19H,16-17H2,1-2H3,(H,30,34)(H,32,33)/t19-/m1/s1
AuxInfo	1/1/N:27,28,1,2,3,12,13,4,5,6,7,8,9,10,11,24,25,21,29,18,14,15,16,17,19,20,22,23,26,31,30,32,35,33,36,34/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(32,33)/F:27,28,1,2,3,12,13,4,5,6,7,8,9,10,11,24,25,21,29,18,14,15,16,17,19,20,22,23,26,31,30,35,32,33,36,34/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;;;d8;s9;s2;d3;s4d5;s8d9s14;s6d7;s10d11;d12s13;;s16d19;s19;;;;s24;s17s22s24s25;s21;;s18s28;d21;s19s23;d22;d23;s20s30;s22;s23s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s25;s25;s27;s27;s27;s28;s28;s28;s29;s31;s35;/rC:2.3,-6.7857,0;1.3052,-6.6828,0;2.8912,-5.9792,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;-4.8621,1.5179,0;-4.3266,3.1682,0;-5.8182,1.8281,0;-5.2827,3.4784,0;.8976,-5.7639,0;2.4835,-5.0603,0;-3.1699,1.8809,0;-4.1211,2.1895,0;-1.2577,1.2604,0;-6.0334,2.81,0;1.4847,-4.9481,0;;-.3065,.9518,0;1.0015,0,0;-8.1677,2.4673,0;-.6249,-2.3285,0;-7.5596,4.3424,0;-8.4868,3.9677,0;-7.698,3.3501,0;1.5883,-.8097,0;-.1391,-3.754,0;.775,-3.3484,0;1.3133,.9518,0;-1.0305,-1.4144,0;-9.1671,2.4327,0;-1.2138,-3.1368,0;.5008,1.5426,0;-7.6381,1.6191,0;.3694,-2.4343,0;2.5027,-7.2428,0;1.0114,-7.0873,0;3.3883,-6.0328,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-4.7572,1.029,0;-3.9547,3.5024,0;-6.1886,1.4923,0;-5.3855,3.9678,0;.4003,-5.7125,0;2.7791,-4.6571,0;-7.6638,4.8314,0;-7.06,4.3602,0;-8.8586,3.6334,0;-8.7516,4.3918,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;.0637,-4.211,0;-.5961,-3.9567,0;-.3419,-3.2969,0;1.232,-3.1457,0;-1.5277,-1.3615,0;-7.8729,1.1777,0;
Duplicates	DB14948
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14948.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14948.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14948.sdf