CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16148 (12869)

Formula C₂₈H₄₈O₆

MW 480.68

InChIKey HITYEEHTEOQBAC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 82

Rotat_Bonds 23

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.96

logP 6.1459

PSA 93.06

MR 138.542

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.69632

PM7_Total_Energy_ev -5860.97892

PM7_Electronic_Energy_ev -55356.57723

PM7_Dipole_Debye 2.35048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev 0.348

PM7_COSMO_Area_square_ang 557.58

PM7_COSMO_Volue_cubic_ang 665.7

PM7_Electron_Affinity_ev -0.348

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 9.787

PM7_Global_Hardness_ev 4.8935

PM7_Global_Softness_ev 0.2043527127822622

PM7_Chemical_Potential_ev -4.5455

PM7_Electronigativity_ev 4.5455

PM7_Back_Donation_Energy_ev -1.223375

PM7_Electrophilicity_ev 2.1111239654643916

OPENEYE_Name butyl 7-[(4~{R},5~{R})-2-butanoyloxy-4-hydroxy-5-[(~{E},3~{S})-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoate

SMILES C1(=C(CC(C1C=CC(CCCCC)O)O)OC(=O)CCC)CCCCCCC(=O)OCCCC

Canonical_SMILES CCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(=C1CCCCCCC(=O)OCCCC)OC(=O)CCC)O

InChI 1/C28H48O6/c1-4-7-11-15-22(29)18-19-23-24(26(21-25(23)30)34-28(32)14-6-3)16-12-9-10-13-17-27(31)33-20-8-5-2/h18-19,22-23,25,29-30H,4-17,20-21H2,1-3H3

InChI_3D 1S/C28H48O6/c1-4-7-11-15-22(29)18-19-23-24(26(21-25(23)30)34-28(32)14-6-3)16-12-9-10-13-17-27(31)33-20-8-5-2/h18-19,22-23,25,29-30H,4-17,20-21H2,1-3H3/b19-18+/t22-,23+,25+/m0/s1

AuxInfo 1/0/N:11,12,10,17,18,16,21,25,22,23,24,19,20,14,26,13,15,4,3,27,7,28,8,1,9,2,6,5,32,31,30,29,34,33/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;;s2;s1s3;s7s8;;;;s1;s5;s6;s10s14;s11;s12;s13;s15;s17;s19;s20s22;s21;s18;s24;s25;s4s26;d5;d6;s9;s28;s2s5;s6s27;s3;s4;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;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;s27;s28;s31;s32;/rC:;-1.0014,0,0;.8126,1.8174,0;.3134,2.6839,0;-2.5846,-.7024,0;4.108,-5.6678,0;-1.3079,.9519,0;.3117,.9519,0;-.5007,1.5426,0;-4.3512,-3.1271,0;3.3187,7.8771,0;7.4501,-8.8032,0;.5869,-.8097,0;-3.1735,-1.5106,0;3.5212,-4.8581,0;-3.7624,-2.3189,0;2.8178,7.0116,0;6.8632,-7.9935,0;1.1737,-1.6194,0;2.9343,-4.0484,0;2.3169,6.146,0;1.7606,-2.4291,0;2.3474,-3.2388,0;1.8161,5.2805,0;6.2764,-7.1838,0;1.3152,4.415,0;5.6895,-6.3741,0;.8143,3.5495,0;-2.9902,.2117,0;3.7002,-6.5809,0;-1.6745,2.8406,0;-.0512,4.0503,0;-1.5903,-.8082,0;5.1027,-5.5644,0;1.3126,1.8169,0;-.1866,2.6845,0;-1.7648,.7488,0;-1.5585,1.3846,0;.7681,.7478,0;-.1665,1.9145,0;-4.7553,-2.8327,0;-3.9471,-3.4215,0;-4.6456,-3.5312,0;3.7514,7.6266,0;2.8859,8.1275,0;3.5691,8.3098,0;7.8549,-8.5098,0;7.0453,-9.0966,0;7.7435,-9.208,0;.9917,-.5163,0;.182,-1.1031,0;-3.5776,-1.2162,0;-2.7694,-1.8051,0;3.1163,-5.1516,0;3.926,-4.5647,0;-3.3582,-2.6133,0;-4.1665,-2.0244,0;2.385,7.262,0;3.2506,6.7611,0;6.4584,-8.2869,0;7.2681,-7.7001,0;1.5786,-1.3259,0;.7689,-1.9128,0;2.5295,-4.3419,0;3.3391,-3.755,0;1.8842,6.3965,0;2.7497,5.8956,0;2.1654,-2.1356,0;1.3557,-2.7225,0;1.9426,-3.5322,0;2.7523,-2.9453,0;1.3833,5.5309,0;2.2488,5.0301,0;5.8715,-7.4772,0;6.6812,-6.8904,0;.8824,4.6654,0;1.748,4.1646,0;5.2847,-6.6675,0;6.0944,-6.0807,0;1.2471,3.299,0;-2.1633,2.7356,0;-.4845,3.8008,0;

Duplicates DB16148

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16148.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16148.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16148.sdf

Formula	C₂₈H₄₈O₆
MW	480.68
InChIKey	HITYEEHTEOQBAC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	82
Rotat_Bonds	23
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.96
logP	6.1459
PSA	93.06
MR	138.542
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.69632
PM7_Total_Energy_ev	-5860.97892
PM7_Electronic_Energy_ev	-55356.57723
PM7_Dipole_Debye	2.35048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	0.348
PM7_COSMO_Area_square_ang	557.58
PM7_COSMO_Volue_cubic_ang	665.7
PM7_Electron_Affinity_ev	-0.348
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	9.787
PM7_Global_Hardness_ev	4.8935
PM7_Global_Softness_ev	0.2043527127822622
PM7_Chemical_Potential_ev	-4.5455
PM7_Electronigativity_ev	4.5455
PM7_Back_Donation_Energy_ev	-1.223375
PM7_Electrophilicity_ev	2.1111239654643916
OPENEYE_Name	butyl 7-[(4~{R},5~{R})-2-butanoyloxy-4-hydroxy-5-[(~{E},3~{S})-3-hydroxyoct-1-enyl]cyclopenten-1-yl]heptanoate
SMILES	C1(=C(CC(C1C=CC(CCCCC)O)O)OC(=O)CCC)CCCCCCC(=O)OCCCC
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(=C1CCCCCCC(=O)OCCCC)OC(=O)CCC)O
InChI	1/C28H48O6/c1-4-7-11-15-22(29)18-19-23-24(26(21-25(23)30)34-28(32)14-6-3)16-12-9-10-13-17-27(31)33-20-8-5-2/h18-19,22-23,25,29-30H,4-17,20-21H2,1-3H3
InChI_3D	1S/C28H48O6/c1-4-7-11-15-22(29)18-19-23-24(26(21-25(23)30)34-28(32)14-6-3)16-12-9-10-13-17-27(31)33-20-8-5-2/h18-19,22-23,25,29-30H,4-17,20-21H2,1-3H3/b19-18+/t22-,23+,25+/m0/s1
AuxInfo	1/0/N:11,12,10,17,18,16,21,25,22,23,24,19,20,14,26,13,15,4,3,27,7,28,8,1,9,2,6,5,32,31,30,29,34,33/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;;s2;s1s3;s7s8;;;;s1;s5;s6;s10s14;s11;s12;s13;s15;s17;s19;s20s22;s21;s18;s24;s25;s4s26;d5;d6;s9;s28;s2s5;s6s27;s3;s4;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;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;s27;s28;s31;s32;/rC:;-1.0014,0,0;.8126,1.8174,0;.3134,2.6839,0;-2.5846,-.7024,0;4.108,-5.6678,0;-1.3079,.9519,0;.3117,.9519,0;-.5007,1.5426,0;-4.3512,-3.1271,0;3.3187,7.8771,0;7.4501,-8.8032,0;.5869,-.8097,0;-3.1735,-1.5106,0;3.5212,-4.8581,0;-3.7624,-2.3189,0;2.8178,7.0116,0;6.8632,-7.9935,0;1.1737,-1.6194,0;2.9343,-4.0484,0;2.3169,6.146,0;1.7606,-2.4291,0;2.3474,-3.2388,0;1.8161,5.2805,0;6.2764,-7.1838,0;1.3152,4.415,0;5.6895,-6.3741,0;.8143,3.5495,0;-2.9902,.2117,0;3.7002,-6.5809,0;-1.6745,2.8406,0;-.0512,4.0503,0;-1.5903,-.8082,0;5.1027,-5.5644,0;1.3126,1.8169,0;-.1866,2.6845,0;-1.7648,.7488,0;-1.5585,1.3846,0;.7681,.7478,0;-.1665,1.9145,0;-4.7553,-2.8327,0;-3.9471,-3.4215,0;-4.6456,-3.5312,0;3.7514,7.6266,0;2.8859,8.1275,0;3.5691,8.3098,0;7.8549,-8.5098,0;7.0453,-9.0966,0;7.7435,-9.208,0;.9917,-.5163,0;.182,-1.1031,0;-3.5776,-1.2162,0;-2.7694,-1.8051,0;3.1163,-5.1516,0;3.926,-4.5647,0;-3.3582,-2.6133,0;-4.1665,-2.0244,0;2.385,7.262,0;3.2506,6.7611,0;6.4584,-8.2869,0;7.2681,-7.7001,0;1.5786,-1.3259,0;.7689,-1.9128,0;2.5295,-4.3419,0;3.3391,-3.755,0;1.8842,6.3965,0;2.7497,5.8956,0;2.1654,-2.1356,0;1.3557,-2.7225,0;1.9426,-3.5322,0;2.7523,-2.9453,0;1.3833,5.5309,0;2.2488,5.0301,0;5.8715,-7.4772,0;6.6812,-6.8904,0;.8824,4.6654,0;1.748,4.1646,0;5.2847,-6.6675,0;6.0944,-6.0807,0;1.2471,3.299,0;-2.1633,2.7356,0;-.4845,3.8008,0;
Duplicates	DB16148
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16148.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16148.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16148.sdf