CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180456 (96303)

Formula C₂₃H₄₁NO₆

MW 427.58

InChIKey IRAOUIWKWHBHDC-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 71

Rotat_Bonds 21

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 7

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 0.45

logP 1.8186

PSA 130.25

MR 118.424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.77183

PM7_Total_Energy_ev -5337.24266

PM7_Electronic_Energy_ev -51760.45808

PM7_Dipole_Debye 8.94171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.459

PM7_LUMO_Energy_ev 1.057

PM7_COSMO_Area_square_ang 437.83

PM7_COSMO_Volue_cubic_ang 590.58

PM7_Electron_Affinity_ev -1.057

PM7_Ionization_Energy_ev 9.459

PM7_Energy_Gap_ev 10.516

PM7_Global_Hardness_ev 5.258

PM7_Global_Softness_ev 0.1901863826550019

PM7_Chemical_Potential_ev -4.201

PM7_Electronigativity_ev 4.201

PM7_Back_Donation_Energy_ev -1.3145

PM7_Electrophilicity_ev 1.6782427729174592

OPENEYE_Name (~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]cyclopentyl]-~{N}-[2-hydroxy-1-(hydroxymethyl)ethyl]hept-5-enamide

SMILES C(=CC(CCCCC)O)C1C(C(CC1O)O)CC=CCCCC(=O)NC(CO)CO

Canonical_SMILES CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)NC(CO)CO)O)O

InChI 1/C23H41NO6/c1-2-3-6-9-18(27)12-13-20-19(21(28)14-22(20)29)10-7-4-5-8-11-23(30)24-17(15-25)16-26/h4,7,12-13,17-22,25-29H,2-3,5-6,8-11,14-16H2,1H3,(H,24,30)/f/h24H

InChI_3D 1S/C23H41NO6/c1-2-3-6-9-18(27)12-13-20-19(21(28)14-22(20)29)10-7-4-5-8-11-23(30)24-17(15-25)16-26/h4,7,12-13,17-22,25-29H,2-3,5-6,8-11,14-16H2,1H3,(H,24,30)/b7-4-,13-12+/t18-,19+,20+,21-,22+/m0/s1

AuxInfo 1/1/N:11,15,17,4,13,18,3,16,19,12,14,2,1,6,20,21,23,22,8,7,10,9,5,24,28,29,30,27,26,25/E:(15,16)(25,26)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s7;s6s8;;s3s8;s4;s5;s11;s13s14;s15;s17;s18;;;s2s19;s20s21;s5s23;d5;s9;s10;s20;s21;s22;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s26;s27;s28;s29;s30;/rC:1.7112,-.3665,0;2.0188,-1.318,0;-.7164,-2.7352,0;-1.5259,-3.3223,0;-1.1113,-7.3007,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;7.8857,-2.5744,0;-.82,-1.7406,0;-1.4223,-4.3169,0;-1.215,-6.3061,0;6.9079,-2.365,0;-1.3186,-5.3115,0;5.9301,-2.1556,0;4.9523,-1.9462,0;3.9744,-1.7368,0;-1.0891,-8.8065,0;.9001,-8.5992,0;2.9966,-1.5274,0;-.0945,-8.7029,0;-.1981,-7.7083,0;-1.9208,-7.8878,0;1.1882,2.4666,0;-2.9071,.2411,0;-2.0837,-8.9102,0;1.8948,-8.4956,0;2.7872,-2.5052,0;2.0463,.0046,0;1.6836,-1.689,0;-.2598,-2.939,0;-1.9825,-3.1185,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;7.781,-3.0633,0;7.9904,-2.0855,0;8.3747,-2.6791,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-.9249,-4.265,0;-1.9196,-4.3687,0;-1.7123,-6.3579,0;-.7177,-6.2543,0;7.0126,-1.8761,0;6.8032,-2.8539,0;-.8213,-5.2597,0;-1.8159,-5.3633,0;6.0348,-1.6667,0;5.8254,-2.6445,0;5.057,-1.4573,0;4.8476,-2.4351,0;4.0791,-1.2479,0;3.8697,-2.2257,0;-1.0373,-9.3038,0;-1.1409,-8.3092,0;.8483,-8.1019,0;.952,-9.0965,0;3.1013,-1.0385,0;-.0427,-9.2002,0;.2066,-7.4147,0;1.6882,2.4661,0;-3.3114,.5353,0;-2.2875,-9.3668,0;2.0985,-8.039,0;2.3114,-2.659,0;

Duplicates ChEBI180456

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180456.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180456.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180456.sdf

Formula	C₂₃H₄₁NO₆
MW	427.58
InChIKey	IRAOUIWKWHBHDC-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	71
Rotat_Bonds	21
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	7
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	0.45
logP	1.8186
PSA	130.25
MR	118.424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.77183
PM7_Total_Energy_ev	-5337.24266
PM7_Electronic_Energy_ev	-51760.45808
PM7_Dipole_Debye	8.94171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.459
PM7_LUMO_Energy_ev	1.057
PM7_COSMO_Area_square_ang	437.83
PM7_COSMO_Volue_cubic_ang	590.58
PM7_Electron_Affinity_ev	-1.057
PM7_Ionization_Energy_ev	9.459
PM7_Energy_Gap_ev	10.516
PM7_Global_Hardness_ev	5.258
PM7_Global_Softness_ev	0.1901863826550019
PM7_Chemical_Potential_ev	-4.201
PM7_Electronigativity_ev	4.201
PM7_Back_Donation_Energy_ev	-1.3145
PM7_Electrophilicity_ev	1.6782427729174592
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]cyclopentyl]-~{N}-[2-hydroxy-1-(hydroxymethyl)ethyl]hept-5-enamide
SMILES	C(=CC(CCCCC)O)C1C(C(CC1O)O)CC=CCCCC(=O)NC(CO)CO
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=CCCCC(=O)NC(CO)CO)O)O
InChI	1/C23H41NO6/c1-2-3-6-9-18(27)12-13-20-19(21(28)14-22(20)29)10-7-4-5-8-11-23(30)24-17(15-25)16-26/h4,7,12-13,17-22,25-29H,2-3,5-6,8-11,14-16H2,1H3,(H,24,30)/f/h24H
InChI_3D	1S/C23H41NO6/c1-2-3-6-9-18(27)12-13-20-19(21(28)14-22(20)29)10-7-4-5-8-11-23(30)24-17(15-25)16-26/h4,7,12-13,17-22,25-29H,2-3,5-6,8-11,14-16H2,1H3,(H,24,30)/b7-4-,13-12+/t18-,19+,20+,21-,22+/m0/s1
AuxInfo	1/1/N:11,15,17,4,13,18,3,16,19,12,14,2,1,6,20,21,23,22,8,7,10,9,5,24,28,29,30,27,26,25/E:(15,16)(25,26)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1;s7;s6s7;s6s8;;s3s8;s4;s5;s11;s13s14;s15;s17;s18;;;s2s19;s20s21;s5s23;d5;s9;s10;s20;s21;s22;s1;s2;s3;s4;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s26;s27;s28;s29;s30;/rC:1.7112,-.3665,0;2.0188,-1.318,0;-.7164,-2.7352,0;-1.5259,-3.3223,0;-1.1113,-7.3007,0;-.5007,1.5426,0;;-1.0014,0,0;.3117,.9519,0;-1.3079,.9519,0;7.8857,-2.5744,0;-.82,-1.7406,0;-1.4223,-4.3169,0;-1.215,-6.3061,0;6.9079,-2.365,0;-1.3186,-5.3115,0;5.9301,-2.1556,0;4.9523,-1.9462,0;3.9744,-1.7368,0;-1.0891,-8.8065,0;.9001,-8.5992,0;2.9966,-1.5274,0;-.0945,-8.7029,0;-.1981,-7.7083,0;-1.9208,-7.8878,0;1.1882,2.4666,0;-2.9071,.2411,0;-2.0837,-8.9102,0;1.8948,-8.4956,0;2.7872,-2.5052,0;2.0463,.0046,0;1.6836,-1.689,0;-.2598,-2.939,0;-1.9825,-3.1185,0;-.8361,1.9134,0;-.1665,1.9145,0;-.0526,-.4972,0;-1.4907,-.1031,0;.7681,.7478,0;-1.5585,1.3846,0;7.781,-3.0633,0;7.9904,-2.0855,0;8.3747,-2.6791,0;-1.3173,-1.7924,0;-.3227,-1.6888,0;-.9249,-4.265,0;-1.9196,-4.3687,0;-1.7123,-6.3579,0;-.7177,-6.2543,0;7.0126,-1.8761,0;6.8032,-2.8539,0;-.8213,-5.2597,0;-1.8159,-5.3633,0;6.0348,-1.6667,0;5.8254,-2.6445,0;5.057,-1.4573,0;4.8476,-2.4351,0;4.0791,-1.2479,0;3.8697,-2.2257,0;-1.0373,-9.3038,0;-1.1409,-8.3092,0;.8483,-8.1019,0;.952,-9.0965,0;3.1013,-1.0385,0;-.0427,-9.2002,0;.2066,-7.4147,0;1.6882,2.4661,0;-3.3114,.5353,0;-2.2875,-9.3668,0;2.0985,-8.039,0;2.3114,-2.659,0;
Duplicates	ChEBI180456
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180456.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180456.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180456.sdf