CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31875 (9860)

Formula C₂₃H₃₅NO₃

MW 373.53

InChIKey SJFXXCHPVOUCOT-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 4.3987

PSA 69.56

MR 115.156

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.39516

PM7_Total_Energy_ev -4368.69624

PM7_Electronic_Energy_ev -34818.19735

PM7_Dipole_Debye 6.4677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.304

PM7_LUMO_Energy_ev -0.845

PM7_COSMO_Area_square_ang 467.06

PM7_COSMO_Volue_cubic_ang 519.32

PM7_Electron_Affinity_ev 0.845

PM7_Ionization_Energy_ev 8.304

PM7_Energy_Gap_ev 7.459

PM7_Global_Hardness_ev 3.7295

PM7_Global_Softness_ev 0.2681324574339724

PM7_Chemical_Potential_ev -4.5745

PM7_Electronigativity_ev 4.5745

PM7_Back_Donation_Energy_ev -0.932375

PM7_Electrophilicity_ev 2.805476638959646

OPENEYE_Name (2~{E},4~{E},6~{Z},8~{E},10~{E},12~{R},13~{R},14~{E})-13-hydroxy-~{N}-[(1~{S})-2-hydroxy-1-methyl-ethyl]-2,10,12,14-tetramethyl-hexadeca-2,4,6,8,10,14-hexaenamide

SMILES C(=CC=CC(=CC(C)C(C(=CC)C)O)C)C=CC=C(C(=O)NC(C)CO)C

Canonical_SMILES OC[C@@H](NC(=O)/C(=C/C=C/C=CC=CC(=C[C@H]([C@H](/C(=C/C)/C)O)C)C)/C)C

InChI 1/C23H35NO3/c1-7-18(3)22(26)20(5)15-17(2)13-11-9-8-10-12-14-19(4)23(27)24-21(6)16-25/h7-15,20-22,25-26H,16H2,1-6H3,(H,24,27)/f/h24H

InChI_3D 1S/C23H35NO3/c1-7-18(3)22(26)20(5)15-17(2)13-11-9-8-10-12-14-19(4)23(27)24-21(6)16-25/h7-15,20-22,25-26H,16H2,1-6H3,(H,24,27)/b9-8-,12-10+,13-11+,17-15+,18-7+,19-14+/t20-,21+,22+/m1/s1

AuxInfo 1/1/N:14,15,17,16,18,19,9,1,2,3,5,4,6,7,8,20,10,12,11,21,23,22,13,24,26,27,25/F:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;s4;;;s6w8;w7;w9;s11;s9;s10;s11;s12;;;;s8s18;s12s21;s19s20;s13s23;d13;s20;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s23;s24;s26;s27;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-2,-1.7321,0;1,1.7321,0;-3.5,-2.5981,0;-5.5981,-3.9641,0;-3,-1.7321,0;1.5,2.5981,0;-4.7321,-4.4641,0;2.5,2.5981,0;-6.4641,-4.4641,0;-3.5,-.866,0;1,3.4641,0;-4.7321,-5.4641,0;-2.134,-2.9641,0;4,2.732,0;4,.732,0;-3,-3.4641,0;-3.866,-3.9641,0;4,1.732,0;3,1.732,0;3,3.4641,0;4,-.268,0;-3.366,-4.8301,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-.25,2.1651,0;-1.75,-.433,0;-1.75,-2.1651,0;1.25,1.299,0;-4,-2.5981,0;-5.5981,-3.4641,0;-6.2141,-4.8971,0;-6.7141,-4.0311,0;-6.8971,-4.7141,0;-3.933,-1.116,0;-3.067,-.616,0;-3.75,-.433,0;1.433,3.7141,0;.567,3.2141,0;.75,3.8971,0;-4.2321,-5.4641,0;-5.2321,-5.4641,0;-4.7321,-5.9641,0;-2.384,-2.5311,0;-1.884,-3.3971,0;-1.701,-2.7141,0;4.5,2.732,0;3.5,2.732,0;4,3.232,0;3.5,.732,0;4.5,.732,0;-2.75,-3.8971,0;-4.116,-3.5311,0;4.5,1.732,0;2.75,1.299,0;3.567,-.518,0;-2.866,-4.8301,0;

Duplicates ChEBI31875

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31875.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31875.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31875.sdf

Formula	C₂₃H₃₅NO₃
MW	373.53
InChIKey	SJFXXCHPVOUCOT-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	4.3987
PSA	69.56
MR	115.156
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.39516
PM7_Total_Energy_ev	-4368.69624
PM7_Electronic_Energy_ev	-34818.19735
PM7_Dipole_Debye	6.4677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.304
PM7_LUMO_Energy_ev	-0.845
PM7_COSMO_Area_square_ang	467.06
PM7_COSMO_Volue_cubic_ang	519.32
PM7_Electron_Affinity_ev	0.845
PM7_Ionization_Energy_ev	8.304
PM7_Energy_Gap_ev	7.459
PM7_Global_Hardness_ev	3.7295
PM7_Global_Softness_ev	0.2681324574339724
PM7_Chemical_Potential_ev	-4.5745
PM7_Electronigativity_ev	4.5745
PM7_Back_Donation_Energy_ev	-0.932375
PM7_Electrophilicity_ev	2.805476638959646
OPENEYE_Name	(2~{E},4~{E},6~{Z},8~{E},10~{E},12~{R},13~{R},14~{E})-13-hydroxy-~{N}-[(1~{S})-2-hydroxy-1-methyl-ethyl]-2,10,12,14-tetramethyl-hexadeca-2,4,6,8,10,14-hexaenamide
SMILES	C(=CC=CC(=CC(C)C(C(=CC)C)O)C)C=CC=C(C(=O)NC(C)CO)C
Canonical_SMILES	OC[C@@H](NC(=O)/C(=C/C=C/C=CC=CC(=C[C@H]([C@H](/C(=C/C)/C)O)C)C)/C)C
InChI	1/C23H35NO3/c1-7-18(3)22(26)20(5)15-17(2)13-11-9-8-10-12-14-19(4)23(27)24-21(6)16-25/h7-15,20-22,25-26H,16H2,1-6H3,(H,24,27)/f/h24H
InChI_3D	1S/C23H35NO3/c1-7-18(3)22(26)20(5)15-17(2)13-11-9-8-10-12-14-19(4)23(27)24-21(6)16-25/h7-15,20-22,25-26H,16H2,1-6H3,(H,24,27)/b9-8-,12-10+,13-11+,17-15+,18-7+,19-14+/t20-,21+,22+/m1/s1
AuxInfo	1/1/N:14,15,17,16,18,19,9,1,2,3,5,4,6,7,8,20,10,12,11,21,23,22,13,24,26,27,25/F:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;s4;;;s6w8;w7;w9;s11;s9;s10;s11;s12;;;;s8s18;s12s21;s19s20;s13s23;d13;s20;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s23;s24;s26;s27;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-2,-1.7321,0;1,1.7321,0;-3.5,-2.5981,0;-5.5981,-3.9641,0;-3,-1.7321,0;1.5,2.5981,0;-4.7321,-4.4641,0;2.5,2.5981,0;-6.4641,-4.4641,0;-3.5,-.866,0;1,3.4641,0;-4.7321,-5.4641,0;-2.134,-2.9641,0;4,2.732,0;4,.732,0;-3,-3.4641,0;-3.866,-3.9641,0;4,1.732,0;3,1.732,0;3,3.4641,0;4,-.268,0;-3.366,-4.8301,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-.25,2.1651,0;-1.75,-.433,0;-1.75,-2.1651,0;1.25,1.299,0;-4,-2.5981,0;-5.5981,-3.4641,0;-6.2141,-4.8971,0;-6.7141,-4.0311,0;-6.8971,-4.7141,0;-3.933,-1.116,0;-3.067,-.616,0;-3.75,-.433,0;1.433,3.7141,0;.567,3.2141,0;.75,3.8971,0;-4.2321,-5.4641,0;-5.2321,-5.4641,0;-4.7321,-5.9641,0;-2.384,-2.5311,0;-1.884,-3.3971,0;-1.701,-2.7141,0;4.5,2.732,0;3.5,2.732,0;4,3.232,0;3.5,.732,0;4.5,.732,0;-2.75,-3.8971,0;-4.116,-3.5311,0;4.5,1.732,0;2.75,1.299,0;3.567,-.518,0;-2.866,-4.8301,0;
Duplicates	ChEBI31875
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31875.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31875.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31875.sdf