CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01083 (1265)

Formula C₂₉H₅₃NO₅

MW 495.74

InChIKey AHLBNYSZXLDEJQ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 35

Number_Rings 1

Number_Bonds 88

Rotat_Bonds 24

Unbranched_Chain 11

Chiral_Centers 4

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 8.91

logP 7.9087

PSA 81.7

MR 145.364

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.7318

PM7_Total_Energy_ev -5942.79363

PM7_Electronic_Energy_ev -59513.66438

PM7_Dipole_Debye 5.25741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.15

PM7_LUMO_Energy_ev 0.452

PM7_COSMO_Area_square_ang 578.03

PM7_COSMO_Volue_cubic_ang 714.06

PM7_Electron_Affinity_ev -0.452

PM7_Ionization_Energy_ev 10.15

PM7_Energy_Gap_ev 10.602

PM7_Global_Hardness_ev 5.301

PM7_Global_Softness_ev 0.18864365214110546

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -1.32525

PM7_Electrophilicity_ev 2.2177703263535182

OPENEYE_Name [(1~{S})-1-[[(2~{S},3~{S})-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (2~{S})-2-formamido-4-methyl-pentanoate

SMILES C1(=O)C(C(O1)CC(CCCCCCCCCCC)OC(=O)C(CC(C)C)NC=O)CCCCCC

Canonical_SMILES CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O

InChI 1/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/f/h30H

InChI_3D 1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1

AuxInfo 1/1/N:7,6,8,9,13,12,16,15,18,17,19,20,21,22,23,24,14,25,10,26,11,2,28,29,4,27,5,1,3,30,32,31,33,35,34/E:(3,4)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;;;;;s4;s5;s6;s7;s10;s12;s13;s14s15;s16;s18;s19;s20;s21;s22;s23;s24;;s3s26;s8s9s26;s11s25;s2s27;d1;d2;d3;s1s5;s3s29;s2;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;/rC:.0051,.9999,0;5.383,3.3386,0;3.8735,1.4803,0;;.9999,-.0051,0;-3.9897,2.0204,0;3.9489,-10.0203,0;2.8889,4.4853,0;3.8939,5.4802,0;-1,.0051,0;1.9999,-.0102,0;-3.9948,1.0204,0;3.954,-9.0203,0;-2,.0102,0;-3.9999,.0204,0;3.9591,-8.0203,0;-3,.0153,0;3.9642,-7.0203,0;3.9693,-6.0203,0;3.9744,-5.0203,0;3.9795,-4.0203,0;3.9846,-3.0204,0;3.9897,-2.0204,0;3.9948,-1.0204,0;3.9999,-.0204,0;3.8837,3.4802,0;3.8786,2.4802,0;3.8888,4.4802,0;2.9999,-.0153,0;4.8786,2.4751,0;-.6984,1.7106,0;6.383,3.3335,0;4.737,.9759,0;1.005,.9948,0;3.005,.9847,0;5.1353,3.7729,0;-.0026,-.5,0;.9973,-.5051,0;-4.4897,2.0229,0;-3.4898,2.0178,0;-3.9872,2.5204,0;4.4489,-10.0228,0;3.4489,-10.0177,0;3.9463,-10.5203,0;2.8863,3.9853,0;2.8914,4.9853,0;2.3889,4.4879,0;4.3939,5.4777,0;3.3939,5.4828,0;3.8965,5.9802,0;-1.0025,-.4949,0;-.9974,.5051,0;2.0024,.4898,0;1.9973,-.5102,0;-3.4949,1.0178,0;-4.4948,1.0229,0;3.454,-9.0177,0;4.454,-9.0228,0;-2.0025,-.4898,0;-1.9974,.5102,0;-4.4999,.023,0;-4.0025,-.4796,0;3.4591,-8.0177,0;4.4591,-8.0228,0;-3.0025,-.4847,0;-2.9974,.5153,0;3.4642,-7.0178,0;4.4642,-7.0229,0;3.4693,-6.0178,0;4.4693,-6.0229,0;3.4744,-5.0178,0;4.4744,-5.0229,0;3.4795,-4.0178,0;4.4795,-4.0229,0;3.4846,-3.0178,0;4.4846,-3.0229,0;3.4897,-2.0178,0;4.4897,-2.0229,0;3.4948,-1.0178,0;4.4948,-1.0229,0;4.4999,-.023,0;4.0024,.4796,0;3.3837,3.4828,0;4.3837,3.4777,0;3.3786,2.4828,0;4.3888,4.4777,0;2.9973,-.5153,0;5.1264,2.0409,0;

Duplicates DB01083

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01083.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01083.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01083.sdf

Formula	C₂₉H₅₃NO₅
MW	495.74
InChIKey	AHLBNYSZXLDEJQ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	35
Number_Rings	1
Number_Bonds	88
Rotat_Bonds	24
Unbranched_Chain	11
Chiral_Centers	4
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	8.91
logP	7.9087
PSA	81.7
MR	145.364
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.7318
PM7_Total_Energy_ev	-5942.79363
PM7_Electronic_Energy_ev	-59513.66438
PM7_Dipole_Debye	5.25741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.15
PM7_LUMO_Energy_ev	0.452
PM7_COSMO_Area_square_ang	578.03
PM7_COSMO_Volue_cubic_ang	714.06
PM7_Electron_Affinity_ev	-0.452
PM7_Ionization_Energy_ev	10.15
PM7_Energy_Gap_ev	10.602
PM7_Global_Hardness_ev	5.301
PM7_Global_Softness_ev	0.18864365214110546
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-1.32525
PM7_Electrophilicity_ev	2.2177703263535182
OPENEYE_Name	[(1~{S})-1-[[(2~{S},3~{S})-3-hexyl-4-oxo-oxetan-2-yl]methyl]dodecyl] (2~{S})-2-formamido-4-methyl-pentanoate
SMILES	C1(=O)C(C(O1)CC(CCCCCCCCCCC)OC(=O)C(CC(C)C)NC=O)CCCCCC
Canonical_SMILES	CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
InChI	1/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/f/h30H
InChI_3D	1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1
AuxInfo	1/1/N:7,6,8,9,13,12,16,15,18,17,19,20,21,22,23,24,14,25,10,26,11,2,28,29,4,27,5,1,3,30,32,31,33,35,34/E:(3,4)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;;;;;s4;s5;s6;s7;s10;s12;s13;s14s15;s16;s18;s19;s20;s21;s22;s23;s24;;s3s26;s8s9s26;s11s25;s2s27;d1;d2;d3;s1s5;s3s29;s2;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;/rC:.0051,.9999,0;5.383,3.3386,0;3.8735,1.4803,0;;.9999,-.0051,0;-3.9897,2.0204,0;3.9489,-10.0203,0;2.8889,4.4853,0;3.8939,5.4802,0;-1,.0051,0;1.9999,-.0102,0;-3.9948,1.0204,0;3.954,-9.0203,0;-2,.0102,0;-3.9999,.0204,0;3.9591,-8.0203,0;-3,.0153,0;3.9642,-7.0203,0;3.9693,-6.0203,0;3.9744,-5.0203,0;3.9795,-4.0203,0;3.9846,-3.0204,0;3.9897,-2.0204,0;3.9948,-1.0204,0;3.9999,-.0204,0;3.8837,3.4802,0;3.8786,2.4802,0;3.8888,4.4802,0;2.9999,-.0153,0;4.8786,2.4751,0;-.6984,1.7106,0;6.383,3.3335,0;4.737,.9759,0;1.005,.9948,0;3.005,.9847,0;5.1353,3.7729,0;-.0026,-.5,0;.9973,-.5051,0;-4.4897,2.0229,0;-3.4898,2.0178,0;-3.9872,2.5204,0;4.4489,-10.0228,0;3.4489,-10.0177,0;3.9463,-10.5203,0;2.8863,3.9853,0;2.8914,4.9853,0;2.3889,4.4879,0;4.3939,5.4777,0;3.3939,5.4828,0;3.8965,5.9802,0;-1.0025,-.4949,0;-.9974,.5051,0;2.0024,.4898,0;1.9973,-.5102,0;-3.4949,1.0178,0;-4.4948,1.0229,0;3.454,-9.0177,0;4.454,-9.0228,0;-2.0025,-.4898,0;-1.9974,.5102,0;-4.4999,.023,0;-4.0025,-.4796,0;3.4591,-8.0177,0;4.4591,-8.0228,0;-3.0025,-.4847,0;-2.9974,.5153,0;3.4642,-7.0178,0;4.4642,-7.0229,0;3.4693,-6.0178,0;4.4693,-6.0229,0;3.4744,-5.0178,0;4.4744,-5.0229,0;3.4795,-4.0178,0;4.4795,-4.0229,0;3.4846,-3.0178,0;4.4846,-3.0229,0;3.4897,-2.0178,0;4.4897,-2.0229,0;3.4948,-1.0178,0;4.4948,-1.0229,0;4.4999,-.023,0;4.0024,.4796,0;3.3837,3.4828,0;4.3837,3.4777,0;3.3786,2.4828,0;4.3888,4.4777,0;2.9973,-.5153,0;5.1264,2.0409,0;
Duplicates	DB01083
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01083.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01083.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01083.sdf