CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31873 (9858)

Formula C₂₅H₃₉NO₃

MW 401.59

InChIKey QQZJCNSHAVQKIC-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 67

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 4.27

logP 5.0348

PSA 69.56

MR 124.77

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.95976

PM7_Total_Energy_ev -4668.60813

PM7_Electronic_Energy_ev -39188.56166

PM7_Dipole_Debye 6.04787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.295

PM7_LUMO_Energy_ev -0.832

PM7_COSMO_Area_square_ang 502.25

PM7_COSMO_Volue_cubic_ang 569.19

PM7_Electron_Affinity_ev 0.832

PM7_Ionization_Energy_ev 8.295

PM7_Energy_Gap_ev 7.463

PM7_Global_Hardness_ev 3.7315

PM7_Global_Softness_ev 0.26798874447273213

PM7_Chemical_Potential_ev -4.5635

PM7_Electronigativity_ev 4.5635

PM7_Back_Donation_Energy_ev -0.932875

PM7_Electrophilicity_ev 2.790504120326946

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]-2,10,12,14,16-pentamethyl-heptadeca-2,4,6,8,10,14-hexaenamide

SMILES C(=CC=CC(=CC(C)C(C(=CC(C)C)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)C)/C)O)C)C)/C)C

InChI 1/C25H39NO3/c1-18(2)15-21(5)24(28)22(6)16-19(3)13-11-9-8-10-12-14-20(4)25(29)26-23(7)17-27/h8-16,18,22-24,27-28H,17H2,1-7H3,(H,26,29)/f/h26H

InChI_3D 1S/C25H39NO3/c1-18(2)15-21(5)24(28)22(6)16-19(3)13-11-9-8-10-12-14-20(4)25(29)26-23(7)17-27/h8-16,18,22-24,27-28H,17H2,1-7H3,(H,26,29)/b9-8-,12-10+,13-11+,19-16+,20-14+,21-15+/t22-,23+,24+/m1/s1

AuxInfo 1/1/N:18,19,14,15,16,17,20,1,2,3,5,4,6,7,9,8,21,23,10,11,12,22,25,24,13,26,28,29,27/E:(1,2)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;s4;;;s6w8;w7;w9;s11;s10;s11;s12;;;;;;s8s17;s9s18s19;s12s22;s20s21;s13s25;d13;s21;s24;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;s20;s21;s21;s22;s23;s24;s25;s26;s28;s29;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-2,-1.7321,0;1,1.7321,0;-.5,-2.5981,0;2.5981,-2.9641,0;-1.5,-2.5981,0;1.5,2.5981,0;1.7321,-2.4641,0;2.5,2.5981,0;-2,-3.4641,0;1,3.4641,0;1.7321,-1.4641,0;.5,-4.3301,0;3.5981,-3.9641,0;2.5981,-4.9641,0;4,2.732,0;4,.732,0;0,-3.4641,0;2.5981,-3.9641,0;.866,-2.9641,0;4,1.732,0;3,1.732,0;3,3.4641,0;4,-.268,0;.366,-2.0981,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-.25,2.1651,0;-1.75,-.433,0;-2.5,-1.7321,0;1.25,1.299,0;-.25,-2.1651,0;3.0311,-2.7141,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;1.433,3.7141,0;.567,3.2141,0;.75,3.8971,0;2.2321,-1.4641,0;1.2321,-1.4641,0;1.7321,-.9641,0;.067,-4.5801,0;.933,-4.0801,0;.75,-4.7631,0;3.5981,-4.4641,0;3.5981,-3.4641,0;4.0981,-3.9641,0;2.0981,-4.9641,0;3.0981,-4.9641,0;2.5981,-5.4641,0;4.5,2.732,0;3.5,2.732,0;4,3.232,0;3.5,.732,0;4.5,.732,0;-.433,-3.7141,0;2.0981,-3.9641,0;1.116,-3.3971,0;4.5,1.732,0;2.75,1.299,0;3.567,-.518,0;.616,-1.6651,0;

Duplicates ChEBI31873

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31873.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31873.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31873.sdf

Formula	C₂₅H₃₉NO₃
MW	401.59
InChIKey	QQZJCNSHAVQKIC-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	67
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	4.27
logP	5.0348
PSA	69.56
MR	124.77
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.95976
PM7_Total_Energy_ev	-4668.60813
PM7_Electronic_Energy_ev	-39188.56166
PM7_Dipole_Debye	6.04787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.295
PM7_LUMO_Energy_ev	-0.832
PM7_COSMO_Area_square_ang	502.25
PM7_COSMO_Volue_cubic_ang	569.19
PM7_Electron_Affinity_ev	0.832
PM7_Ionization_Energy_ev	8.295
PM7_Energy_Gap_ev	7.463
PM7_Global_Hardness_ev	3.7315
PM7_Global_Softness_ev	0.26798874447273213
PM7_Chemical_Potential_ev	-4.5635
PM7_Electronigativity_ev	4.5635
PM7_Back_Donation_Energy_ev	-0.932875
PM7_Electrophilicity_ev	2.790504120326946
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]-2,10,12,14,16-pentamethyl-heptadeca-2,4,6,8,10,14-hexaenamide
SMILES	C(=CC=CC(=CC(C)C(C(=CC(C)C)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)C)/C)O)C)C)/C)C
InChI	1/C25H39NO3/c1-18(2)15-21(5)24(28)22(6)16-19(3)13-11-9-8-10-12-14-20(4)25(29)26-23(7)17-27/h8-16,18,22-24,27-28H,17H2,1-7H3,(H,26,29)/f/h26H
InChI_3D	1S/C25H39NO3/c1-18(2)15-21(5)24(28)22(6)16-19(3)13-11-9-8-10-12-14-20(4)25(29)26-23(7)17-27/h8-16,18,22-24,27-28H,17H2,1-7H3,(H,26,29)/b9-8-,12-10+,13-11+,19-16+,20-14+,21-15+/t22-,23+,24+/m1/s1
AuxInfo	1/1/N:18,19,14,15,16,17,20,1,2,3,5,4,6,7,9,8,21,23,10,11,12,22,25,24,13,26,28,29,27/E:(1,2)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;s4;;;s6w8;w7;w9;s11;s10;s11;s12;;;;;;s8s17;s9s18s19;s12s22;s20s21;s13s25;d13;s21;s24;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;s20;s21;s21;s22;s23;s24;s25;s26;s28;s29;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1.5,-.866,0;-2,-1.7321,0;1,1.7321,0;-.5,-2.5981,0;2.5981,-2.9641,0;-1.5,-2.5981,0;1.5,2.5981,0;1.7321,-2.4641,0;2.5,2.5981,0;-2,-3.4641,0;1,3.4641,0;1.7321,-1.4641,0;.5,-4.3301,0;3.5981,-3.9641,0;2.5981,-4.9641,0;4,2.732,0;4,.732,0;0,-3.4641,0;2.5981,-3.9641,0;.866,-2.9641,0;4,1.732,0;3,1.732,0;3,3.4641,0;4,-.268,0;.366,-2.0981,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-.25,2.1651,0;-1.75,-.433,0;-2.5,-1.7321,0;1.25,1.299,0;-.25,-2.1651,0;3.0311,-2.7141,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.25,-3.8971,0;1.433,3.7141,0;.567,3.2141,0;.75,3.8971,0;2.2321,-1.4641,0;1.2321,-1.4641,0;1.7321,-.9641,0;.067,-4.5801,0;.933,-4.0801,0;.75,-4.7631,0;3.5981,-4.4641,0;3.5981,-3.4641,0;4.0981,-3.9641,0;2.0981,-4.9641,0;3.0981,-4.9641,0;2.5981,-5.4641,0;4.5,2.732,0;3.5,2.732,0;4,3.232,0;3.5,.732,0;4.5,.732,0;-.433,-3.7141,0;2.0981,-3.9641,0;1.116,-3.3971,0;4.5,1.732,0;2.75,1.299,0;3.567,-.518,0;.616,-1.6651,0;
Duplicates	ChEBI31873
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31873.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31873.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31873.sdf