CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184045 (98782)

Formula C₂₄H₃₅NO₃

MW 385.55

InChIKey KXBXJDAVBNHVKW-JJFURXLTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 18

Unbranched_Chain 21

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.79

logP 6.056

PSA 66.4

MR 119.412

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.00353

PM7_Total_Energy_ev -4491.96924

PM7_Electronic_Energy_ev -31983.10943

PM7_Dipole_Debye 3.69972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.492

PM7_LUMO_Energy_ev -1.271

PM7_COSMO_Area_square_ang 517.73

PM7_COSMO_Volue_cubic_ang 531.6

PM7_Electron_Affinity_ev 1.271

PM7_Ionization_Energy_ev 8.492

PM7_Energy_Gap_ev 7.221

PM7_Global_Hardness_ev 3.6105

PM7_Global_Softness_ev 0.27696994876055947

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -0.902625

PM7_Electrophilicity_ev 3.2999643054978534

OPENEYE_Name 2-[[(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E})-docosa-2,4,6,8,10,12-hexaenoyl]amino]acetic acid

SMILES C(=CC=CC=CC(=O)NCC(=O)O)C=CC=CC=CCCCCCCCCC

Canonical_SMILES CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)NCC(=O)O

InChI 1/C24H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h10-21H,2-9,22H2,1H3,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C24H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h10-21H,2-9,22H2,1H3,(H,25,26)(H,27,28)/b11-10+,13-12+,15-14+,17-16+,19-18+,21-20+

AuxInfo 1/1/N:15,18,20,22,24,23,21,19,16,12,11,8,7,4,3,1,2,5,6,9,10,17,13,14,25,26,27,28/E:(27,28)/F:15,18,20,22,24,23,21,19,16,12,11,8,7,4,3,1,2,5,6,9,10,17,13,14,25,26,28,27/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;s4;w7;s6;w9;s8;w11;s10;;;s12;s14;s15;s16;s18;s19;s20;s21;s22s23;s13s17;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;-2,1.7321,0;-3,1.7321,0;0,-3.4641,0;-.5,-4.3301,0;-3.5,2.5981,0;-4.5,2.5981,0;0,-5.1962,0;.5,-7.7942,0;-9,10.3923,0;-5,3.4641,0;0,-6.9282,0;-8.5,9.5263,0;-5.5,4.3301,0;-8,8.6603,0;-6,5.1962,0;-7.5,7.7942,0;-6.5,6.0622,0;-7,6.9282,0;-.5,-6.0622,0;1,-5.1962,0;0,-8.6603,0;1.5,-7.7942,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1.75,.433,0;.5,-1.7321,0;-1,-2.5981,0;-1.75,2.1651,0;-3.25,1.299,0;.5,-3.4641,0;-1,-4.3301,0;-3.25,3.0311,0;-4.75,2.1651,0;-8.567,10.6423,0;-9.433,10.1423,0;-9.25,10.8253,0;-4.567,3.7141,0;-5.433,3.2141,0;-.433,-7.1782,0;.433,-6.6782,0;-8.933,9.2763,0;-8.067,9.7763,0;-5.067,4.5801,0;-5.933,4.0801,0;-8.433,8.4103,0;-7.567,8.9103,0;-5.567,5.4462,0;-6.433,4.9462,0;-7.933,7.5442,0;-7.067,8.0442,0;-6.067,6.3122,0;-6.933,5.8122,0;-7.433,6.6782,0;-6.567,7.1782,0;-1,-6.0622,0;1.75,-8.2272,0;

Duplicates ChEBI184045

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184045.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184045.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184045.sdf

Formula	C₂₄H₃₅NO₃
MW	385.55
InChIKey	KXBXJDAVBNHVKW-JJFURXLTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	18
Unbranched_Chain	21
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.79
logP	6.056
PSA	66.4
MR	119.412
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.00353
PM7_Total_Energy_ev	-4491.96924
PM7_Electronic_Energy_ev	-31983.10943
PM7_Dipole_Debye	3.69972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.492
PM7_LUMO_Energy_ev	-1.271
PM7_COSMO_Area_square_ang	517.73
PM7_COSMO_Volue_cubic_ang	531.6
PM7_Electron_Affinity_ev	1.271
PM7_Ionization_Energy_ev	8.492
PM7_Energy_Gap_ev	7.221
PM7_Global_Hardness_ev	3.6105
PM7_Global_Softness_ev	0.27696994876055947
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-0.902625
PM7_Electrophilicity_ev	3.2999643054978534
OPENEYE_Name	2-[[(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E})-docosa-2,4,6,8,10,12-hexaenoyl]amino]acetic acid
SMILES	C(=CC=CC=CC(=O)NCC(=O)O)C=CC=CC=CCCCCCCCCC
Canonical_SMILES	CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)NCC(=O)O
InChI	1/C24H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h10-21H,2-9,22H2,1H3,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C24H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h10-21H,2-9,22H2,1H3,(H,25,26)(H,27,28)/b11-10+,13-12+,15-14+,17-16+,19-18+,21-20+
AuxInfo	1/1/N:15,18,20,22,24,23,21,19,16,12,11,8,7,4,3,1,2,5,6,9,10,17,13,14,25,26,27,28/E:(27,28)/F:15,18,20,22,24,23,21,19,16,12,11,8,7,4,3,1,2,5,6,9,10,17,13,14,25,26,28,27/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;s4;w7;s6;w9;s8;w11;s10;;;s12;s14;s15;s16;s18;s19;s20;s21;s22s23;s13s17;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s28;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;0,-1.7321,0;-.5,-2.5981,0;-2,1.7321,0;-3,1.7321,0;0,-3.4641,0;-.5,-4.3301,0;-3.5,2.5981,0;-4.5,2.5981,0;0,-5.1962,0;.5,-7.7942,0;-9,10.3923,0;-5,3.4641,0;0,-6.9282,0;-8.5,9.5263,0;-5.5,4.3301,0;-8,8.6603,0;-6,5.1962,0;-7.5,7.7942,0;-6.5,6.0622,0;-7,6.9282,0;-.5,-6.0622,0;1,-5.1962,0;0,-8.6603,0;1.5,-7.7942,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1.75,.433,0;.5,-1.7321,0;-1,-2.5981,0;-1.75,2.1651,0;-3.25,1.299,0;.5,-3.4641,0;-1,-4.3301,0;-3.25,3.0311,0;-4.75,2.1651,0;-8.567,10.6423,0;-9.433,10.1423,0;-9.25,10.8253,0;-4.567,3.7141,0;-5.433,3.2141,0;-.433,-7.1782,0;.433,-6.6782,0;-8.933,9.2763,0;-8.067,9.7763,0;-5.067,4.5801,0;-5.933,4.0801,0;-8.433,8.4103,0;-7.567,8.9103,0;-5.567,5.4462,0;-6.433,4.9462,0;-7.933,7.5442,0;-7.067,8.0442,0;-6.067,6.3122,0;-6.933,5.8122,0;-7.433,6.6782,0;-6.567,7.1782,0;-1,-6.0622,0;1.75,-8.2272,0;
Duplicates	ChEBI184045
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184045.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184045.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184045.sdf