CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186482 (101009)

Formula C₂₃H₃₉NO₆

MW 425.56

InChIKey QJOORAQHWWTUIP-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 69

Rotat_Bonds 20

Unbranched_Chain 6

Chiral_Centers 4

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.23

logP 2.0268

PSA 127.09

MR 117.462

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.01233

PM7_Total_Energy_ev -5310.32163

PM7_Electronic_Energy_ev -49851.296

PM7_Dipole_Debye 3.08955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.581

PM7_LUMO_Energy_ev 0.267

PM7_COSMO_Area_square_ang 437.87

PM7_COSMO_Volue_cubic_ang 574.96

PM7_Electron_Affinity_ev -0.267

PM7_Ionization_Energy_ev 9.581

PM7_Energy_Gap_ev 9.848

PM7_Global_Hardness_ev 4.924

PM7_Global_Softness_ev 0.20308692120227456

PM7_Chemical_Potential_ev -4.657

PM7_Electronigativity_ev 4.657

PM7_Back_Donation_Energy_ev -1.231

PM7_Electrophilicity_ev 2.2022389317627944

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

SMILES C1(=O)CC(C(C1CC=CCCCC(=O)NC(CO)CO)C=CC(CCCCC)O)O

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

InChI 1/C23H39NO6/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/h4,7,12-13,17-20,22,25-27,29H,2-3,5-6,8-11,14-16H2,1H3,(H,24,30)/f/h24H

InChI_3D 1S/C23H39NO6/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/h4,7,12-13,17-20,22,25-27,29H,2-3,5-6,8-11,14-16H2,1H3,(H,24,30)/b7-4-,13-12+/t18-,19+,20+,22+/m0/s1

AuxInfo 1/1/N:11,15,17,5,13,18,4,16,19,12,14,3,2,7,20,21,23,22,8,9,1,10,6,24,28,29,30,25,27,26/E:(15,16)(25,26)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;s1;s1;s2s8;s7s9;;s4s8;s5;s6;s11;s13s14;s15;s17;s18;;;s3s19;s20s21;s6s23;d1;d6;s10;s20;s21;s22;s2;s3;s4;s5;s7;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;s27;s28;s29;s30;/rC:;-1.6745,2.8406,0;-1.3675,3.7923,0;2.8221,-.1708,0;2.925,-1.1655,0;6.5765,-2.7984,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-5.3919,8.2425,0;1.9092,.2375,0;3.8379,-1.5737,0;5.6636,-2.3902,0;-4.7212,7.5008,0;4.7507,-1.9819,0;-4.0505,6.7591,0;-3.3797,6.0174,0;-2.709,5.2757,0;7.8911,-3.5331,0;8.7076,-1.7073,0;-2.0383,4.534,0;8.2993,-2.6202,0;7.3865,-2.212,0;.5869,-.8097,0;6.6794,-3.7931,0;-2.9071,.2411,0;7.4829,-4.446,0;9.1158,-.7945,0;-1.2966,5.2047,0;-2.1633,2.7356,0;-.8787,3.8973,0;3.2271,.1225,0;2.52,-1.4587,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-5.7628,7.9071,0;-5.0211,8.5778,0;-5.7273,8.6133,0;1.7051,-.219,0;2.1134,.6939,0;4.042,-1.1173,0;3.6337,-2.0301,0;5.4595,-2.8466,0;5.8677,-1.9337,0;-4.3504,7.8361,0;-5.092,7.1654,0;4.9549,-1.5255,0;4.5466,-2.4384,0;-3.6796,7.0944,0;-4.4213,6.4237,0;-3.0089,6.3528,0;-3.7506,5.682,0;-2.3381,5.6111,0;-3.0798,4.9403,0;8.3475,-3.7372,0;7.4347,-3.329,0;8.2512,-1.5032,0;9.164,-1.9115,0;-2.4091,4.1986,0;8.7558,-2.8243,0;7.335,-1.7146,0;-3.3114,.5353,0;7.7761,-4.851,0;8.8226,-.3895,0;-.8207,5.0512,0;

Duplicates ChEBI186482

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186482.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186482.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186482.sdf

Formula	C₂₃H₃₉NO₆
MW	425.56
InChIKey	QJOORAQHWWTUIP-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	69
Rotat_Bonds	20
Unbranched_Chain	6
Chiral_Centers	4
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.23
logP	2.0268
PSA	127.09
MR	117.462
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.01233
PM7_Total_Energy_ev	-5310.32163
PM7_Electronic_Energy_ev	-49851.296
PM7_Dipole_Debye	3.08955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.581
PM7_LUMO_Energy_ev	0.267
PM7_COSMO_Area_square_ang	437.87
PM7_COSMO_Volue_cubic_ang	574.96
PM7_Electron_Affinity_ev	-0.267
PM7_Ionization_Energy_ev	9.581
PM7_Energy_Gap_ev	9.848
PM7_Global_Hardness_ev	4.924
PM7_Global_Softness_ev	0.20308692120227456
PM7_Chemical_Potential_ev	-4.657
PM7_Electronigativity_ev	4.657
PM7_Back_Donation_Energy_ev	-1.231
PM7_Electrophilicity_ev	2.2022389317627944
OPENEYE_Name	(~{Z})-~{N}-[2-hydroxy-1-(hydroxymethyl)ethyl]-7-[(1~{R},2~{R},3~{R})-3-hydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enamide
SMILES	C1(=O)CC(C(C1CC=CCCCC(=O)NC(CO)CO)C=CC(CCCCC)O)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=CCCCC(=O)NC(CO)CO)O
InChI	1/C23H39NO6/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/h4,7,12-13,17-20,22,25-27,29H,2-3,5-6,8-11,14-16H2,1H3,(H,24,30)/f/h24H
InChI_3D	1S/C23H39NO6/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/h4,7,12-13,17-20,22,25-27,29H,2-3,5-6,8-11,14-16H2,1H3,(H,24,30)/b7-4-,13-12+/t18-,19+,20+,22+/m0/s1
AuxInfo	1/1/N:11,15,17,5,13,18,4,16,19,12,14,3,2,7,20,21,23,22,8,9,1,10,6,24,28,29,30,25,27,26/E:(15,16)(25,26)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;s1;s1;s2s8;s7s9;;s4s8;s5;s6;s11;s13s14;s15;s17;s18;;;s3s19;s20s21;s6s23;d1;d6;s10;s20;s21;s22;s2;s3;s4;s5;s7;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;s27;s28;s29;s30;/rC:;-1.6745,2.8406,0;-1.3675,3.7923,0;2.8221,-.1708,0;2.925,-1.1655,0;6.5765,-2.7984,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;-5.3919,8.2425,0;1.9092,.2375,0;3.8379,-1.5737,0;5.6636,-2.3902,0;-4.7212,7.5008,0;4.7507,-1.9819,0;-4.0505,6.7591,0;-3.3797,6.0174,0;-2.709,5.2757,0;7.8911,-3.5331,0;8.7076,-1.7073,0;-2.0383,4.534,0;8.2993,-2.6202,0;7.3865,-2.212,0;.5869,-.8097,0;6.6794,-3.7931,0;-2.9071,.2411,0;7.4829,-4.446,0;9.1158,-.7945,0;-1.2966,5.2047,0;-2.1633,2.7356,0;-.8787,3.8973,0;3.2271,.1225,0;2.52,-1.4587,0;-.9496,-.4973,0;-1.4907,-.1031,0;.5621,1.3847,0;-.1665,1.9145,0;-1.5585,1.3846,0;-5.7628,7.9071,0;-5.0211,8.5778,0;-5.7273,8.6133,0;1.7051,-.219,0;2.1134,.6939,0;4.042,-1.1173,0;3.6337,-2.0301,0;5.4595,-2.8466,0;5.8677,-1.9337,0;-4.3504,7.8361,0;-5.092,7.1654,0;4.9549,-1.5255,0;4.5466,-2.4384,0;-3.6796,7.0944,0;-4.4213,6.4237,0;-3.0089,6.3528,0;-3.7506,5.682,0;-2.3381,5.6111,0;-3.0798,4.9403,0;8.3475,-3.7372,0;7.4347,-3.329,0;8.2512,-1.5032,0;9.164,-1.9115,0;-2.4091,4.1986,0;8.7558,-2.8243,0;7.335,-1.7146,0;-3.3114,.5353,0;7.7761,-4.851,0;8.8226,-.3895,0;-.8207,5.0512,0;
Duplicates	ChEBI186482
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186482.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186482.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186482.sdf