CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31874 (9859)

Formula C₂₄H₃₇NO₃

MW 387.56

InChIKey QGJPEZISMDKYLK-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 14

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 3.85

logP 4.7888

PSA 69.56

MR 119.963

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.68353

PM7_Total_Energy_ev -4518.60544

PM7_Electronic_Energy_ev -36608.86536

PM7_Dipole_Debye 3.66274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.308

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 482.65

PM7_COSMO_Volue_cubic_ang 550.17

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 8.308

PM7_Energy_Gap_ev 7.445

PM7_Global_Hardness_ev 3.7225

PM7_Global_Softness_ev 0.2686366689053056

PM7_Chemical_Potential_ev -4.5855

PM7_Electronigativity_ev 4.5855

PM7_Back_Donation_Energy_ev -0.930625

PM7_Electrophilicity_ev 2.824286131631968

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-heptadeca-2,4,6,8,10,14-hexaenamide

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

Canonical_SMILES CC/C=C(/[C@@H]([C@@H](/C=C(/C=C/C=CC=CC=C(C(=O)N[C@H](CO)C)/C)C)C)O)C

InChI 1/C24H37NO3/c1-7-13-19(3)23(27)21(5)16-18(2)14-11-9-8-10-12-15-20(4)24(28)25-22(6)17-26/h8-16,21-23,26-27H,7,17H2,1-6H3,(H,25,28)/f/h25H

InChI_3D 1S/C24H37NO3/c1-7-13-19(3)23(27)21(5)16-18(2)14-11-9-8-10-12-15-20(4)24(28)25-22(6)17-26/h8-16,21-23,26-27H,7,17H2,1-6H3,(H,25,28)/b9-8-,12-10+,14-11+,18-16+,19-13+,20-15+/t21-,22+,23+/m1/s1

AuxInfo 1/1/N:17,14,16,15,18,19,20,1,2,3,5,4,9,6,7,8,21,10,12,11,22,24,23,13,25,27,28,26/F:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;s4;;;s6w8;w7;w9;s11;s10;s11;s12;;;;s9s17;;s8s18;s12s22;s19s21;s13s24;d13;s21;s23;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;s21;s22;s23;s24;s25;s27;s28;/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;-3.5,-.866,0;1,3.4641,0;-4.7321,-5.4641,0;-5.5981,-1.9641,0;-2.134,-2.9641,0;4,2.732,0;-5.5981,-2.9641,0;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;-6.0311,-4.2141,0;-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;-5.0981,-1.9641,0;-6.0981,-1.9641,0;-5.5981,-1.4641,0;-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;-5.0981,-2.9641,0;-6.0981,-2.9641,0;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 ChEBI31874

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31874.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31874.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31874.sdf

Formula	C₂₄H₃₇NO₃
MW	387.56
InChIKey	QGJPEZISMDKYLK-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	14
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	3.85
logP	4.7888
PSA	69.56
MR	119.963
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.68353
PM7_Total_Energy_ev	-4518.60544
PM7_Electronic_Energy_ev	-36608.86536
PM7_Dipole_Debye	3.66274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.308
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	482.65
PM7_COSMO_Volue_cubic_ang	550.17
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	8.308
PM7_Energy_Gap_ev	7.445
PM7_Global_Hardness_ev	3.7225
PM7_Global_Softness_ev	0.2686366689053056
PM7_Chemical_Potential_ev	-4.5855
PM7_Electronigativity_ev	4.5855
PM7_Back_Donation_Energy_ev	-0.930625
PM7_Electrophilicity_ev	2.824286131631968
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-heptadeca-2,4,6,8,10,14-hexaenamide
SMILES	C(=CC=CC(=CC(C)C(C(=CCC)C)O)C)C=CC=C(C(=O)NC(C)CO)C
Canonical_SMILES	CC/C=C(/[C@@H]([C@@H](/C=C(/C=C/C=CC=CC=C(C(=O)N[C@H](CO)C)/C)C)C)O)C
InChI	1/C24H37NO3/c1-7-13-19(3)23(27)21(5)16-18(2)14-11-9-8-10-12-15-20(4)24(28)25-22(6)17-26/h8-16,21-23,26-27H,7,17H2,1-6H3,(H,25,28)/f/h25H
InChI_3D	1S/C24H37NO3/c1-7-13-19(3)23(27)21(5)16-18(2)14-11-9-8-10-12-15-20(4)24(28)25-22(6)17-26/h8-16,21-23,26-27H,7,17H2,1-6H3,(H,25,28)/b9-8-,12-10+,14-11+,18-16+,19-13+,20-15+/t21-,22+,23+/m1/s1
AuxInfo	1/1/N:17,14,16,15,18,19,20,1,2,3,5,4,9,6,7,8,21,10,12,11,22,24,23,13,25,27,28,26/F:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;s4;;;s6w8;w7;w9;s11;s10;s11;s12;;;;s9s17;;s8s18;s12s22;s19s21;s13s24;d13;s21;s23;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;s21;s22;s23;s24;s25;s27;s28;/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;-3.5,-.866,0;1,3.4641,0;-4.7321,-5.4641,0;-5.5981,-1.9641,0;-2.134,-2.9641,0;4,2.732,0;-5.5981,-2.9641,0;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;-6.0311,-4.2141,0;-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;-5.0981,-1.9641,0;-6.0981,-1.9641,0;-5.5981,-1.4641,0;-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;-5.0981,-2.9641,0;-6.0981,-2.9641,0;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	ChEBI31874
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31874.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31874.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31874.sdf