CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186665 (101168)

Formula C₂₃H₃₉NO₆

MW 425.56

InChIKey YRUGYYZQISUWGN-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 0.47

logP 2.0268

PSA 127.09

MR 117.462

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.48562

PM7_Total_Energy_ev -5310.47977

PM7_Electronic_Energy_ev -48344.39828

PM7_Dipole_Debye 6.71103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.649

PM7_LUMO_Energy_ev 0.587

PM7_COSMO_Area_square_ang 458.74

PM7_COSMO_Volue_cubic_ang 565.66

PM7_Electron_Affinity_ev -0.587

PM7_Ionization_Energy_ev 9.649

PM7_Energy_Gap_ev 10.236

PM7_Global_Hardness_ev 5.118

PM7_Global_Softness_ev 0.19538882375928096

PM7_Chemical_Potential_ev -4.531

PM7_Electronigativity_ev 4.531

PM7_Back_Donation_Energy_ev -1.2795

PM7_Electrophilicity_ev 2.0056624658069557

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

SMILES C1(=O)CC(C(C1C=CC(CCCCC)O)CC=CCCCC(=O)NC(CO)CO)O

Canonical_SMILES CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@@H]([C@@H]1C/C=CCCCC(=O)NC(CO)CO)O)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/h4,7,12-13,17-21,25-28H,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/h4,7,12-13,17-21,25-28H,2-3,5-6,8-11,14-16H2,1H3,(H,24,30)/b7-4-,13-12+/t18-,19+,20+,21-/m0/s1

AuxInfo 1/1/N:11,15,17,5,13,18,4,16,19,12,14,3,2,7,20,21,23,22,9,8,10,1,6,24,28,29,30,27,25,26/E:(15,16)(25,26)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;s1;s1s2;s8;s7s9;;s4s9;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:;.8126,1.8174,0;1.8126,1.8164,0;-2.3452,3.5823,0;-2.0383,4.534,0;-4.7212,7.5008,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;4.8178,7.0095,0;-1.6745,2.8406,0;-2.709,5.2757,0;-4.0505,6.7591,0;4.3169,6.144,0;-3.3797,6.0174,0;3.8161,5.2785,0;3.3152,4.413,0;2.8143,3.5475,0;-5.6279,8.7032,0;-7.1113,7.3617,0;2.3134,2.6819,0;-6.3696,8.0325,0;-5.6989,7.2908,0;.5869,-.8097,0;-4.4142,8.4525,0;-2.9071,.2411,0;-4.8862,9.3739,0;-7.853,6.691,0;3.179,2.1811,0;.563,2.2507,0;2.0621,1.3831,0;-2.8341,3.4773,0;-1.5494,4.639,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;5.2506,6.7591,0;4.385,7.26,0;5.0682,7.4423,0;-1.3036,3.1759,0;-2.0453,2.5052,0;-3.0798,4.9403,0;-2.3381,5.6111,0;-3.6796,7.0944,0;-4.4213,6.4237,0;3.8842,6.3945,0;4.7497,5.8936,0;-3.7506,5.682,0;-3.0089,6.3528,0;3.3833,5.5289,0;4.2488,5.0281,0;2.8824,4.6634,0;3.7479,4.1625,0;2.3816,3.7979,0;3.2471,3.297,0;-5.9633,9.074,0;-5.2926,8.3323,0;-6.776,6.9909,0;-7.4467,7.7326,0;1.8807,2.9324,0;-6.705,8.4033,0;-5.8524,6.8149,0;-3.3114,.5353,0;-4.9912,9.8628,0;-7.748,6.2021,0;3.1785,1.6811,0;

Duplicates ChEBI186665

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186665.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186665.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186665.sdf

Formula	C₂₃H₃₉NO₆
MW	425.56
InChIKey	YRUGYYZQISUWGN-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	0.47
logP	2.0268
PSA	127.09
MR	117.462
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.48562
PM7_Total_Energy_ev	-5310.47977
PM7_Electronic_Energy_ev	-48344.39828
PM7_Dipole_Debye	6.71103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.649
PM7_LUMO_Energy_ev	0.587
PM7_COSMO_Area_square_ang	458.74
PM7_COSMO_Volue_cubic_ang	565.66
PM7_Electron_Affinity_ev	-0.587
PM7_Ionization_Energy_ev	9.649
PM7_Energy_Gap_ev	10.236
PM7_Global_Hardness_ev	5.118
PM7_Global_Softness_ev	0.19538882375928096
PM7_Chemical_Potential_ev	-4.531
PM7_Electronigativity_ev	4.531
PM7_Back_Donation_Energy_ev	-1.2795
PM7_Electrophilicity_ev	2.0056624658069557
OPENEYE_Name	(~{Z})-~{N}-[2-hydroxy-1-(hydroxymethyl)ethyl]-7-[(1~{R},2~{R},5~{S})-5-hydroxy-2-[(~{E},3~{S})-3-hydroxyoct-1-enyl]-3-oxo-cyclopentyl]hept-5-enamide
SMILES	C1(=O)CC(C(C1C=CC(CCCCC)O)CC=CCCCC(=O)NC(CO)CO)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@@H]([C@@H]1C/C=CCCCC(=O)NC(CO)CO)O)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/h4,7,12-13,17-21,25-28H,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/h4,7,12-13,17-21,25-28H,2-3,5-6,8-11,14-16H2,1H3,(H,24,30)/b7-4-,13-12+/t18-,19+,20+,21-/m0/s1
AuxInfo	1/1/N:11,15,17,5,13,18,4,16,19,12,14,3,2,7,20,21,23,22,9,8,10,1,6,24,28,29,30,27,25,26/E:(15,16)(25,26)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;;w4;;s1;s1s2;s8;s7s9;;s4s9;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:;.8126,1.8174,0;1.8126,1.8164,0;-2.3452,3.5823,0;-2.0383,4.534,0;-4.7212,7.5008,0;-1.0014,0,0;.3117,.9519,0;-.5007,1.5426,0;-1.3079,.9519,0;4.8178,7.0095,0;-1.6745,2.8406,0;-2.709,5.2757,0;-4.0505,6.7591,0;4.3169,6.144,0;-3.3797,6.0174,0;3.8161,5.2785,0;3.3152,4.413,0;2.8143,3.5475,0;-5.6279,8.7032,0;-7.1113,7.3617,0;2.3134,2.6819,0;-6.3696,8.0325,0;-5.6989,7.2908,0;.5869,-.8097,0;-4.4142,8.4525,0;-2.9071,.2411,0;-4.8862,9.3739,0;-7.853,6.691,0;3.179,2.1811,0;.563,2.2507,0;2.0621,1.3831,0;-2.8341,3.4773,0;-1.5494,4.639,0;-.9496,-.4973,0;-1.4907,-.1031,0;.7681,.7478,0;-.1665,1.9145,0;-1.5585,1.3846,0;5.2506,6.7591,0;4.385,7.26,0;5.0682,7.4423,0;-1.3036,3.1759,0;-2.0453,2.5052,0;-3.0798,4.9403,0;-2.3381,5.6111,0;-3.6796,7.0944,0;-4.4213,6.4237,0;3.8842,6.3945,0;4.7497,5.8936,0;-3.7506,5.682,0;-3.0089,6.3528,0;3.3833,5.5289,0;4.2488,5.0281,0;2.8824,4.6634,0;3.7479,4.1625,0;2.3816,3.7979,0;3.2471,3.297,0;-5.9633,9.074,0;-5.2926,8.3323,0;-6.776,6.9909,0;-7.4467,7.7326,0;1.8807,2.9324,0;-6.705,8.4033,0;-5.8524,6.8149,0;-3.3114,.5353,0;-4.9912,9.8628,0;-7.748,6.2021,0;3.1785,1.6811,0;
Duplicates	ChEBI186665
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186665.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186665.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186665.sdf