CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188077 (102443)

Formula C₂₅H₃₉NO₄

MW 417.59

InChIKey KNXVTDOCIZLXFW-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 17

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 3.7618

PSA 89.79

MR 121.833

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.86986

PM7_Total_Energy_ev -4965.86909

PM7_Electronic_Energy_ev -46899.64019

PM7_Dipole_Debye 7.20635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.232

PM7_LUMO_Energy_ev 0.501

PM7_COSMO_Area_square_ang 450.62

PM7_COSMO_Volue_cubic_ang 561.57

PM7_Electron_Affinity_ev -0.501

PM7_Ionization_Energy_ev 9.232

PM7_Energy_Gap_ev 9.733

PM7_Global_Hardness_ev 4.8665

PM7_Global_Softness_ev 0.20548648926333093

PM7_Chemical_Potential_ev -4.3655

PM7_Electronigativity_ev 4.3655

PM7_Back_Donation_Energy_ev -1.216625

PM7_Electrophilicity_ev 1.9580386571457926

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

SMILES c1ccc(cc1)CCC(CCC2C(C(CC2O)O)CC=CCCCC(=O)NCC)O

Canonical_SMILES CCNC(=O)CCC/C=CC[C@H]1[C@@H](O)C[C@H]([C@@H]1CC[C@H](CCc1ccccc1)O)O

InChI 1/C25H39NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,20-24,27-29H,2,4,9,12-18H2,1H3,(H,26,30)/f/h26H

InChI_3D 1S/C25H39NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,20-24,27-29H,2,4,9,12-18H2,1H3,(H,26,30)/b8-3-/t20-,21+,22+,23-,24+/m0/s1

AuxInfo 1/1/N:15,24,8,18,1,2,3,7,22,4,5,17,19,16,21,23,20,10,6,25,11,12,13,14,9,26,30,28,29,27/E:(6,7)(10,11)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;;;s11;s10s11;s10s12;;s6;s7s11;s8;s9;s12;s16;s18s19;s20;s15;s21s23;s9s24;d9;s13;s14;s25;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.6109,7.8051,0;4.3544,8.4738,0;8.1579,7.2353,0;.6579,10.2428,0;.996,8.6566,0;0,8.7604,0;1.4047,9.5711,0;-.2062,9.7389,0;10.2669,5.6378,0;0,3.0104,0;2.66,8.1148,0;5.3053,8.1642,0;7.207,7.5449,0;0,7.0104,0;0,4.0104,0;6.2562,7.8545,0;0,6.0104,0;9.316,5.9474,0;0,5.0104,0;8.3652,6.257,0;8.9014,7.9039,0;2.4335,10.9867,0;-1.8704,9.1977,0;-1,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7145,7.316,0;4.2508,8.9629,0;.3628,10.6464,0;1.0289,10.578,0;.8921,8.1675,0;-.4973,8.7086,0;1.8375,9.3207,0;-.4106,10.1952,0;10.1121,5.1623,0;10.4217,6.1132,0;10.7423,5.4829,0;-.5,3.0104,0;.5,3.0104,0;2.5052,7.6393,0;2.8148,8.5902,0;5.1505,7.6887,0;5.4601,8.6396,0;7.3618,8.0203,0;7.0522,7.0695,0;.5,7.0104,0;-.5,7.0104,0;-.5,4.0104,0;.5,4.0104,0;6.1013,7.3791,0;6.411,8.33,0;.5,6.0104,0;-.5,6.0104,0;9.4708,6.4228,0;9.1612,5.472,0;.5,5.0104,0;7.9934,5.9227,0;2.9307,10.9344,0;-2.2421,9.5322,0;-1.25,4.5774,0;

Duplicates ChEBI188077

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188077.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188077.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188077.sdf

Formula	C₂₅H₃₉NO₄
MW	417.59
InChIKey	KNXVTDOCIZLXFW-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	17
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	3.7618
PSA	89.79
MR	121.833
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.86986
PM7_Total_Energy_ev	-4965.86909
PM7_Electronic_Energy_ev	-46899.64019
PM7_Dipole_Debye	7.20635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.232
PM7_LUMO_Energy_ev	0.501
PM7_COSMO_Area_square_ang	450.62
PM7_COSMO_Volue_cubic_ang	561.57
PM7_Electron_Affinity_ev	-0.501
PM7_Ionization_Energy_ev	9.232
PM7_Energy_Gap_ev	9.733
PM7_Global_Hardness_ev	4.8665
PM7_Global_Softness_ev	0.20548648926333093
PM7_Chemical_Potential_ev	-4.3655
PM7_Electronigativity_ev	4.3655
PM7_Back_Donation_Energy_ev	-1.216625
PM7_Electrophilicity_ev	1.9580386571457926
OPENEYE_Name	(~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(3~{R})-3-hydroxy-5-phenyl-pentyl]cyclopentyl]-~{N}-ethyl-hept-5-enamide
SMILES	c1ccc(cc1)CCC(CCC2C(C(CC2O)O)CC=CCCCC(=O)NCC)O
Canonical_SMILES	CCNC(=O)CCC/C=CC[C@H]1[C@@H](O)C[C@H]([C@@H]1CC[C@H](CCc1ccccc1)O)O
InChI	1/C25H39NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,20-24,27-29H,2,4,9,12-18H2,1H3,(H,26,30)/f/h26H
InChI_3D	1S/C25H39NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,20-24,27-29H,2,4,9,12-18H2,1H3,(H,26,30)/b8-3-/t20-,21+,22+,23-,24+/m0/s1
AuxInfo	1/1/N:15,24,8,18,1,2,3,7,22,4,5,17,19,16,21,23,20,10,6,25,11,12,13,14,9,26,30,28,29,27/E:(6,7)(10,11)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;;;s11;s10s11;s10s12;;s6;s7s11;s8;s9;s12;s16;s18s19;s20;s15;s21s23;s9s24;d9;s13;s14;s25;s1;s2;s3;s4;s5;s7;s8;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.6109,7.8051,0;4.3544,8.4738,0;8.1579,7.2353,0;.6579,10.2428,0;.996,8.6566,0;0,8.7604,0;1.4047,9.5711,0;-.2062,9.7389,0;10.2669,5.6378,0;0,3.0104,0;2.66,8.1148,0;5.3053,8.1642,0;7.207,7.5449,0;0,7.0104,0;0,4.0104,0;6.2562,7.8545,0;0,6.0104,0;9.316,5.9474,0;0,5.0104,0;8.3652,6.257,0;8.9014,7.9039,0;2.4335,10.9867,0;-1.8704,9.1977,0;-1,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7145,7.316,0;4.2508,8.9629,0;.3628,10.6464,0;1.0289,10.578,0;.8921,8.1675,0;-.4973,8.7086,0;1.8375,9.3207,0;-.4106,10.1952,0;10.1121,5.1623,0;10.4217,6.1132,0;10.7423,5.4829,0;-.5,3.0104,0;.5,3.0104,0;2.5052,7.6393,0;2.8148,8.5902,0;5.1505,7.6887,0;5.4601,8.6396,0;7.3618,8.0203,0;7.0522,7.0695,0;.5,7.0104,0;-.5,7.0104,0;-.5,4.0104,0;.5,4.0104,0;6.1013,7.3791,0;6.411,8.33,0;.5,6.0104,0;-.5,6.0104,0;9.4708,6.4228,0;9.1612,5.472,0;.5,5.0104,0;7.9934,5.9227,0;2.9307,10.9344,0;-2.2421,9.5322,0;-1.25,4.5774,0;
Duplicates	ChEBI188077
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188077.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188077.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188077.sdf