CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190098 (104192)

Formula C₂₆H₃₇NO₅

MW 443.58

InChIKey KVKRYMGBWCAHHK-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 17

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 3.3741

PSA 99.02

MR 125.578

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.21929

PM7_Total_Energy_ev -5354.62321

PM7_Electronic_Energy_ev -52754.78675

PM7_Dipole_Debye 5.35721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.323

PM7_LUMO_Energy_ev -0.153

PM7_COSMO_Area_square_ang 432.08

PM7_COSMO_Volue_cubic_ang 596.03

PM7_Electron_Affinity_ev 0.153

PM7_Ionization_Energy_ev 9.323

PM7_Energy_Gap_ev 9.17

PM7_Global_Hardness_ev 4.585

PM7_Global_Softness_ev 0.21810250817884405

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -1.14625

PM7_Electrophilicity_ev 2.448052780806979

OPENEYE_Name (~{Z})-~{N}-(cyclopropylmethyl)-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{R})-3-hydroxy-4-phenoxy-but-1-enyl]cyclopentyl]hept-5-enamide

SMILES c1ccc(cc1)OCC(C=CC2C(C(CC2O)O)CC=CCCCC(=O)NCC3CC3)O

Canonical_SMILES O=C(NCC1CC1)CCC/C=CC[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/[C@H](COc1ccccc1)O)O

InChI 1/C26H37NO5/c28-20(18-32-21-8-4-3-5-9-21)14-15-23-22(24(29)16-25(23)30)10-6-1-2-7-11-26(31)27-17-19-12-13-19/h1,3-6,8-9,14-15,19-20,22-25,28-30H,2,7,10-13,16-18H2,(H,27,31)/f/h27H

InChI_3D 1S/C26H37NO5/c28-20(18-32-21-8-4-3-5-9-21)14-15-23-22(24(29)16-25(23)30)10-6-1-2-7-11-26(31)27-17-19-12-13-19/h1,3-6,8-9,14-15,19-20,22-25,28-30H,2,7,10-13,16-18H2,(H,27,31)/b6-1-,15-14+/t20-,22-,23-,24+,25-/m1/s1

AuxInfo 1/1/N:10,21,1,2,3,9,24,4,5,20,22,12,13,8,7,14,23,25,16,26,6,17,15,19,18,11,27,31,30,29,28,32/E:(4,5)(8,9)(12,13)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;w9;;;s12;;s7;s12s13;s15;s14s15;s14s17;s9s17;s10;s11;s16;s21s22;;s8s25;s11s23;d11;s18;s19;s26;s6s25;s1;s2;s3;s4;s5;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.4641,4.0104,0;-2.5981,4.5104,0;-3.678,7.3954,0;-3.8853,8.3737,0;-.911,11.0483,0;1.5549,13.4278,0;2.5543,13.4625,0;-6.3852,4.0762,0;-4.9796,4.8854,0;2.0847,12.5775,0;-5.7228,5.5566,0;-5.3864,3.9701,0;-6.5883,5.0556,0;-4.4216,6.7267,0;-3.1417,9.0423,0;-1.6546,10.3796,0;.7835,11.4073,0;-2.3981,9.711,0;-.866,3.5104,0;-1.7321,4.0104,0;.0399,10.7387,0;-1.1183,12.0266,0;-5.7511,2.2585,0;-7.2986,6.655,0;-1.2321,4.8764,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4641,3.5104,0;-2.5981,5.0104,0;-3.2026,7.2406,0;-4.3607,8.5285,0;1.4513,13.917,0;1.0912,13.241,0;3.0299,13.3082,0;2.6239,13.9576,0;-6.8826,4.0258,0;-6.3864,3.5762,0;-4.6854,5.2897,0;2.4787,12.2697,0;-6.0168,5.961,0;-4.9108,3.8156,0;-7.0643,4.9025,0;-4.7559,7.0985,0;-4.0872,6.355,0;-2.8074,8.6705,0;-3.476,9.4141,0;-1.9889,10.7514,0;-1.3202,10.0079,0;.4491,11.7791,0;1.1178,11.0355,0;-2.0638,9.3392,0;-2.7325,10.0828,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;.1435,10.2495,0;-5.3797,1.9237,0;-7.7959,6.7077,0;-1.4821,5.3094,0;

Duplicates ChEBI190098

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190098.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190098.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190098.sdf

Formula	C₂₆H₃₇NO₅
MW	443.58
InChIKey	KVKRYMGBWCAHHK-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	17
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	3.3741
PSA	99.02
MR	125.578
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.21929
PM7_Total_Energy_ev	-5354.62321
PM7_Electronic_Energy_ev	-52754.78675
PM7_Dipole_Debye	5.35721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.323
PM7_LUMO_Energy_ev	-0.153
PM7_COSMO_Area_square_ang	432.08
PM7_COSMO_Volue_cubic_ang	596.03
PM7_Electron_Affinity_ev	0.153
PM7_Ionization_Energy_ev	9.323
PM7_Energy_Gap_ev	9.17
PM7_Global_Hardness_ev	4.585
PM7_Global_Softness_ev	0.21810250817884405
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-1.14625
PM7_Electrophilicity_ev	2.448052780806979
OPENEYE_Name	(~{Z})-~{N}-(cyclopropylmethyl)-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-dihydroxy-2-[(~{E},3~{R})-3-hydroxy-4-phenoxy-but-1-enyl]cyclopentyl]hept-5-enamide
SMILES	c1ccc(cc1)OCC(C=CC2C(C(CC2O)O)CC=CCCCC(=O)NCC3CC3)O
Canonical_SMILES	O=C(NCC1CC1)CCC/C=CC[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/[C@H](COc1ccccc1)O)O
InChI	1/C26H37NO5/c28-20(18-32-21-8-4-3-5-9-21)14-15-23-22(24(29)16-25(23)30)10-6-1-2-7-11-26(31)27-17-19-12-13-19/h1,3-6,8-9,14-15,19-20,22-25,28-30H,2,7,10-13,16-18H2,(H,27,31)/f/h27H
InChI_3D	1S/C26H37NO5/c28-20(18-32-21-8-4-3-5-9-21)14-15-23-22(24(29)16-25(23)30)10-6-1-2-7-11-26(31)27-17-19-12-13-19/h1,3-6,8-9,14-15,19-20,22-25,28-30H,2,7,10-13,16-18H2,(H,27,31)/b6-1-,15-14+/t20-,22-,23-,24+,25-/m1/s1
AuxInfo	1/1/N:10,21,1,2,3,9,24,4,5,20,22,12,13,8,7,14,23,25,16,26,6,17,15,19,18,11,27,31,30,29,28,32/E:(4,5)(8,9)(12,13)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;w9;;;s12;;s7;s12s13;s15;s14s15;s14s17;s9s17;s10;s11;s16;s21s22;;s8s25;s11s23;d11;s18;s19;s26;s6s25;s1;s2;s3;s4;s5;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.4641,4.0104,0;-2.5981,4.5104,0;-3.678,7.3954,0;-3.8853,8.3737,0;-.911,11.0483,0;1.5549,13.4278,0;2.5543,13.4625,0;-6.3852,4.0762,0;-4.9796,4.8854,0;2.0847,12.5775,0;-5.7228,5.5566,0;-5.3864,3.9701,0;-6.5883,5.0556,0;-4.4216,6.7267,0;-3.1417,9.0423,0;-1.6546,10.3796,0;.7835,11.4073,0;-2.3981,9.711,0;-.866,3.5104,0;-1.7321,4.0104,0;.0399,10.7387,0;-1.1183,12.0266,0;-5.7511,2.2585,0;-7.2986,6.655,0;-1.2321,4.8764,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4641,3.5104,0;-2.5981,5.0104,0;-3.2026,7.2406,0;-4.3607,8.5285,0;1.4513,13.917,0;1.0912,13.241,0;3.0299,13.3082,0;2.6239,13.9576,0;-6.8826,4.0258,0;-6.3864,3.5762,0;-4.6854,5.2897,0;2.4787,12.2697,0;-6.0168,5.961,0;-4.9108,3.8156,0;-7.0643,4.9025,0;-4.7559,7.0985,0;-4.0872,6.355,0;-2.8074,8.6705,0;-3.476,9.4141,0;-1.9889,10.7514,0;-1.3202,10.0079,0;.4491,11.7791,0;1.1178,11.0355,0;-2.0638,9.3392,0;-2.7325,10.0828,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;.1435,10.2495,0;-5.3797,1.9237,0;-7.7959,6.7077,0;-1.4821,5.3094,0;
Duplicates	ChEBI190098
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190098.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190098.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190098.sdf