CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187455 (101877)

Formula C₂₈H₄₃NO₃

MW 441.65

InChIKey CYGBGFOMNYTSCV-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 21

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.3

logP 7.5171

PSA 69.56

MR 137.981

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.65163

PM7_Total_Energy_ev -5092.19216

PM7_Electronic_Energy_ev -51625.63495

PM7_Dipole_Debye 4.22542

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev 0.027

PM7_COSMO_Area_square_ang 452.91

PM7_COSMO_Volue_cubic_ang 636.63

PM7_Electron_Affinity_ev -0.027

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 8.651

PM7_Global_Hardness_ev 4.3255

PM7_Global_Softness_ev 0.2311871459946827

PM7_Chemical_Potential_ev -4.2985

PM7_Electronigativity_ev 4.2985

PM7_Back_Donation_Energy_ev -1.081375

PM7_Electrophilicity_ev 2.135834267714715

OPENEYE_Name (8~{Z},11~{Z},14~{Z})-~{N}-[2-(3,4-dihydroxyphenyl)ethyl]icosa-8,11,14-trienamide

SMILES c1cc(c(cc1CCNC(=O)CCCCCCC=CCC=CCC=CCCCCC)O)O

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)NCCc1ccc(c(c1)O)O

InChI 1/C28H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,20-21,24,30-31H,2-5,8,11,14-19,22-23H2,1H3,(H,29,32)/f/h29H

InChI_3D 1S/C28H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,20-21,24,30-31H,2-5,8,11,14-19,22-23H2,1H3,(H,29,32)/b7-6-,10-9-,13-12-

AuxInfo 1/1/N:14,21,25,22,18,11,9,16,7,8,17,10,12,19,23,26,27,24,20,1,2,15,28,3,4,5,6,13,29,31,32,30/F:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;w7;;;w9;w10;;;s4;s7s9;s8s10;s11;s12;s13;s14;s18;s19;s20;s21s22;s23;s24s26;s15;s13s28;d13;s5;s6;s1;s2;s3;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s32;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;8.6508,-7.0138,0;8.6523,-6.0138,0;6.9173,-8.0113,0;10.3858,-5.0163,0;6.052,-7.51,0;10.3872,-4.0163,0;4.3301,-.5075,0;1.7183,-10.0037,0;1.7328,-.0038,0;7.7841,-7.5125,0;9.519,-5.5151,0;5.1853,-8.0088,0;9.5219,-3.5151,0;5.1954,-1.0088,0;2.585,-9.505,0;4.3185,-8.5075,0;8.6566,-3.0138,0;6.0607,-1.51,0;3.4518,-9.0063,0;7.7913,-2.5125,0;6.926,-2.0113,0;2.5981,-.505,0;3.4634,-1.0063,0;4.3316,.4925,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;9.0835,-7.2644,0;8.2196,-5.7632,0;6.9166,-8.5113,0;10.8184,-5.2669,0;6.0528,-7.01,0;10.8206,-3.7669,0;1.9677,-10.4371,0;1.4689,-9.5704,0;1.2849,-10.2531,0;1.9834,.4289,0;1.4822,-.4364,0;8.0335,-7.9459,0;7.5347,-7.0792,0;9.7684,-5.9484,0;9.2697,-5.0817,0;5.4347,-8.4421,0;4.9359,-7.5754,0;9.2713,-3.9477,0;9.7726,-3.0824,0;5.4461,-.5761,0;4.9448,-1.4414,0;2.3357,-9.0716,0;2.8344,-9.9384,0;4.5679,-8.9409,0;4.0692,-8.0741,0;8.406,-3.4465,0;8.9073,-2.5812,0;6.3114,-1.0774,0;5.8101,-1.9427,0;3.2024,-8.5729,0;3.7012,-9.4396,0;7.5407,-2.9452,0;8.042,-2.0799,0;7.1767,-1.5786,0;6.6754,-2.4439,0;2.8487,-.0724,0;2.3475,-.9377,0;3.4627,-1.5063,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI187455

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187455.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187455.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187455.sdf

Formula	C₂₈H₄₃NO₃
MW	441.65
InChIKey	CYGBGFOMNYTSCV-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	21
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.3
logP	7.5171
PSA	69.56
MR	137.981
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.65163
PM7_Total_Energy_ev	-5092.19216
PM7_Electronic_Energy_ev	-51625.63495
PM7_Dipole_Debye	4.22542
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	0.027
PM7_COSMO_Area_square_ang	452.91
PM7_COSMO_Volue_cubic_ang	636.63
PM7_Electron_Affinity_ev	-0.027
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	8.651
PM7_Global_Hardness_ev	4.3255
PM7_Global_Softness_ev	0.2311871459946827
PM7_Chemical_Potential_ev	-4.2985
PM7_Electronigativity_ev	4.2985
PM7_Back_Donation_Energy_ev	-1.081375
PM7_Electrophilicity_ev	2.135834267714715
OPENEYE_Name	(8~{Z},11~{Z},14~{Z})-~{N}-[2-(3,4-dihydroxyphenyl)ethyl]icosa-8,11,14-trienamide
SMILES	c1cc(c(cc1CCNC(=O)CCCCCCC=CCC=CCC=CCCCCC)O)O
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)NCCc1ccc(c(c1)O)O
InChI	1/C28H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,20-21,24,30-31H,2-5,8,11,14-19,22-23H2,1H3,(H,29,32)/f/h29H
InChI_3D	1S/C28H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,20-21,24,30-31H,2-5,8,11,14-19,22-23H2,1H3,(H,29,32)/b7-6-,10-9-,13-12-
AuxInfo	1/1/N:14,21,25,22,18,11,9,16,7,8,17,10,12,19,23,26,27,24,20,1,2,15,28,3,4,5,6,13,29,31,32,30/F:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;w7;;;w9;w10;;;s4;s7s9;s8s10;s11;s12;s13;s14;s18;s19;s20;s21s22;s23;s24s26;s15;s13s28;d13;s5;s6;s1;s2;s3;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s32;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;8.6508,-7.0138,0;8.6523,-6.0138,0;6.9173,-8.0113,0;10.3858,-5.0163,0;6.052,-7.51,0;10.3872,-4.0163,0;4.3301,-.5075,0;1.7183,-10.0037,0;1.7328,-.0038,0;7.7841,-7.5125,0;9.519,-5.5151,0;5.1853,-8.0088,0;9.5219,-3.5151,0;5.1954,-1.0088,0;2.585,-9.505,0;4.3185,-8.5075,0;8.6566,-3.0138,0;6.0607,-1.51,0;3.4518,-9.0063,0;7.7913,-2.5125,0;6.926,-2.0113,0;2.5981,-.505,0;3.4634,-1.0063,0;4.3316,.4925,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;9.0835,-7.2644,0;8.2196,-5.7632,0;6.9166,-8.5113,0;10.8184,-5.2669,0;6.0528,-7.01,0;10.8206,-3.7669,0;1.9677,-10.4371,0;1.4689,-9.5704,0;1.2849,-10.2531,0;1.9834,.4289,0;1.4822,-.4364,0;8.0335,-7.9459,0;7.5347,-7.0792,0;9.7684,-5.9484,0;9.2697,-5.0817,0;5.4347,-8.4421,0;4.9359,-7.5754,0;9.2713,-3.9477,0;9.7726,-3.0824,0;5.4461,-.5761,0;4.9448,-1.4414,0;2.3357,-9.0716,0;2.8344,-9.9384,0;4.5679,-8.9409,0;4.0692,-8.0741,0;8.406,-3.4465,0;8.9073,-2.5812,0;6.3114,-1.0774,0;5.8101,-1.9427,0;3.2024,-8.5729,0;3.7012,-9.4396,0;7.5407,-2.9452,0;8.042,-2.0799,0;7.1767,-1.5786,0;6.6754,-2.4439,0;2.8487,-.0724,0;2.3475,-.9377,0;3.4627,-1.5063,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI187455
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187455.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187455.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187455.sdf