CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187313 (101743)

Formula C₂₅H₃₈ClNO₅

MW 468.03

InChIKey ABBPFXQJIWUCKF-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 70

Rotat_Bonds 18

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 5.9227

PSA 77.77

MR 130.897

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.89859

PM7_Total_Energy_ev -5513.04193

PM7_Electronic_Energy_ev -53854.65984

PM7_Dipole_Debye 7.23452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.325

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 453.11

PM7_COSMO_Volue_cubic_ang 628.14

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 9.325

PM7_Energy_Gap_ev 8.633

PM7_Global_Hardness_ev 4.3165

PM7_Global_Softness_ev 0.23166917641607784

PM7_Chemical_Potential_ev -5.0085

PM7_Electronigativity_ev 5.0085

PM7_Back_Donation_Energy_ev -1.079125

PM7_Electrophilicity_ev 2.9057190142476546

OPENEYE_Name (~{E},7~{S})-~{N}-[(~{E})-3-chloro-2-[(4-methoxy-6-oxo-pyran-2-yl)methyl]allyl]-7-methoxy-tetradec-4-enamide

SMILES c1c(cc(oc1=O)CC(=CCl)CNC(=O)CCC=CCC(CCCCCCC)OC)OC

Canonical_SMILES CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)/Cc1cc(OC)cc(=O)o1)OC

InChI 1/C25H38ClNO5/c1-4-5-6-7-9-12-21(30-2)13-10-8-11-14-24(28)27-19-20(18-26)15-23-16-22(31-3)17-25(29)32-23/h8,10,16-18,21H,4-7,9,11-15,19H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C25H38ClNO5/c1-4-5-6-7-9-12-21(30-2)13-10-8-11-14-24(28)27-19-20(18-26)15-23-16-22(31-3)17-25(29)32-23/h8,10,16-18,21H,4-7,9,11-15,19H2,1-3H3,(H,27,28)/b10-8+,20-18+/t21-/m0/s1

AuxInfo 1/1/N:11,13,12,19,20,21,22,6,23,7,15,24,16,18,14,2,1,8,17,9,25,3,4,10,5,32,26,28,27,31,30,29/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;;w6;;w8;;;;;s4s9;s6;s7;s9;s10s15;s11;s19;s20;s21;s22;s23;s16s24;s10s17;d5;d10;s4s5;s3s12;s13s25;s8;s1;s2;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;2.7497,6.9972,0;3.2523,7.8617,0;3.467,1.995,0;2.6025,2.4976,0;1.7438,5.0001,0;12.2523,7.8352,0;.866,-1.5,0;5.2464,5.8558,0;1.735,2.0001,0;1.7497,7.0001,0;4.2523,7.8588,0;2.6054,3.4976,0;1.7468,6.0001,0;11.2523,7.8381,0;10.2523,7.8411,0;9.2523,7.844,0;8.2523,7.847,0;7.2523,7.8499,0;6.2523,7.8529,0;5.2523,7.8558,0;2.6084,4.4976,0;-1.735,2.0001,0;.8764,4.5027,0;0,2.0104,0;0,-1,0;5.2493,6.8558,0;4.3345,2.4925,0;-1.3001,.2469,0;1.3001,.2469,0;2.9985,6.5634,0;3.0036,8.2955,0;3.4656,1.495,0;12.2508,7.3352,0;12.2537,8.3352,0;12.7523,7.8337,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;4.7464,5.8573,0;5.7464,5.8543,0;5.2449,5.3558,0;1.4863,2.4339,0;1.9837,1.5664,0;1.2498,7.0016,0;1.7512,7.5001,0;4.2508,7.3588,0;4.2538,8.3588,0;2.1054,3.4991,0;3.1054,3.4961,0;1.2468,6.0016,0;2.2468,5.9987,0;11.2537,8.3381,0;11.2508,7.3381,0;10.2537,8.3411,0;10.2508,7.3411,0;9.2537,8.344,0;9.2508,7.344,0;8.2538,8.347,0;8.2508,7.347,0;7.2538,8.3499,0;7.2508,7.3499,0;6.2538,8.3529,0;6.2508,7.3529,0;5.2538,8.3558,0;3.0421,4.7463,0;

Duplicates ChEBI187313

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187313.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187313.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187313.sdf

Formula	C₂₅H₃₈ClNO₅
MW	468.03
InChIKey	ABBPFXQJIWUCKF-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	70
Rotat_Bonds	18
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	5.9227
PSA	77.77
MR	130.897
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.89859
PM7_Total_Energy_ev	-5513.04193
PM7_Electronic_Energy_ev	-53854.65984
PM7_Dipole_Debye	7.23452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.325
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	453.11
PM7_COSMO_Volue_cubic_ang	628.14
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	9.325
PM7_Energy_Gap_ev	8.633
PM7_Global_Hardness_ev	4.3165
PM7_Global_Softness_ev	0.23166917641607784
PM7_Chemical_Potential_ev	-5.0085
PM7_Electronigativity_ev	5.0085
PM7_Back_Donation_Energy_ev	-1.079125
PM7_Electrophilicity_ev	2.9057190142476546
OPENEYE_Name	(~{E},7~{S})-~{N}-[(~{E})-3-chloro-2-[(4-methoxy-6-oxo-pyran-2-yl)methyl]allyl]-7-methoxy-tetradec-4-enamide
SMILES	c1c(cc(oc1=O)CC(=CCl)CNC(=O)CCC=CCC(CCCCCCC)OC)OC
Canonical_SMILES	CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)/Cc1cc(OC)cc(=O)o1)OC
InChI	1/C25H38ClNO5/c1-4-5-6-7-9-12-21(30-2)13-10-8-11-14-24(28)27-19-20(18-26)15-23-16-22(31-3)17-25(29)32-23/h8,10,16-18,21H,4-7,9,11-15,19H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C25H38ClNO5/c1-4-5-6-7-9-12-21(30-2)13-10-8-11-14-24(28)27-19-20(18-26)15-23-16-22(31-3)17-25(29)32-23/h8,10,16-18,21H,4-7,9,11-15,19H2,1-3H3,(H,27,28)/b10-8+,20-18+/t21-/m0/s1
AuxInfo	1/1/N:11,13,12,19,20,21,22,6,23,7,15,24,16,18,14,2,1,8,17,9,25,3,4,10,5,32,26,28,27,31,30,29/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;;w6;;w8;;;;;s4s9;s6;s7;s9;s10s15;s11;s19;s20;s21;s22;s23;s16s24;s10s17;d5;d10;s4s5;s3s12;s13s25;s8;s1;s2;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;2.7497,6.9972,0;3.2523,7.8617,0;3.467,1.995,0;2.6025,2.4976,0;1.7438,5.0001,0;12.2523,7.8352,0;.866,-1.5,0;5.2464,5.8558,0;1.735,2.0001,0;1.7497,7.0001,0;4.2523,7.8588,0;2.6054,3.4976,0;1.7468,6.0001,0;11.2523,7.8381,0;10.2523,7.8411,0;9.2523,7.844,0;8.2523,7.847,0;7.2523,7.8499,0;6.2523,7.8529,0;5.2523,7.8558,0;2.6084,4.4976,0;-1.735,2.0001,0;.8764,4.5027,0;0,2.0104,0;0,-1,0;5.2493,6.8558,0;4.3345,2.4925,0;-1.3001,.2469,0;1.3001,.2469,0;2.9985,6.5634,0;3.0036,8.2955,0;3.4656,1.495,0;12.2508,7.3352,0;12.2537,8.3352,0;12.7523,7.8337,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;4.7464,5.8573,0;5.7464,5.8543,0;5.2449,5.3558,0;1.4863,2.4339,0;1.9837,1.5664,0;1.2498,7.0016,0;1.7512,7.5001,0;4.2508,7.3588,0;4.2538,8.3588,0;2.1054,3.4991,0;3.1054,3.4961,0;1.2468,6.0016,0;2.2468,5.9987,0;11.2537,8.3381,0;11.2508,7.3381,0;10.2537,8.3411,0;10.2508,7.3411,0;9.2537,8.344,0;9.2508,7.344,0;8.2538,8.347,0;8.2508,7.347,0;7.2538,8.3499,0;7.2508,7.3499,0;6.2538,8.3529,0;6.2508,7.3529,0;5.2538,8.3558,0;3.0421,4.7463,0;
Duplicates	ChEBI187313
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187313.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187313.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187313.sdf