CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187855 (102253)

Formula C₂₄H₃₈ClNO₃

MW 424.02

InChIKey MFDHYPQDDSVRFS-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 67

Rotat_Bonds 16

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.9

logP 6.3976

PSA 55.4

MR 123.029

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.87094

PM7_Total_Energy_ev -4800.44399

PM7_Electronic_Energy_ev -46021.55751

PM7_Dipole_Debye 2.76829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.347

PM7_LUMO_Energy_ev -0.141

PM7_COSMO_Area_square_ang 427.54

PM7_COSMO_Volue_cubic_ang 581.29

PM7_Electron_Affinity_ev 0.141

PM7_Ionization_Energy_ev 9.347

PM7_Energy_Gap_ev 9.206

PM7_Global_Hardness_ev 4.603

PM7_Global_Softness_ev 0.21724961981316532

PM7_Chemical_Potential_ev -4.744

PM7_Electronigativity_ev 4.744

PM7_Back_Donation_Energy_ev -1.15075

PM7_Electrophilicity_ev 2.444659569845753

OPENEYE_Name (~{E},7~{S})-~{N}-[(~{E})-3-chloro-2-(6-oxocyclohexen-1-yl)allyl]-7-methoxy-tetradec-4-enamide

SMILES C1=C(C(=O)CCC1)C(=CCl)CNC(=O)CCC=CCC(CCCCCCC)OC

Canonical_SMILES CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)/C1=CCCCC1=O)OC

InChI 1/C24H38ClNO3/c1-3-4-5-6-8-13-21(29-2)14-9-7-10-17-24(28)26-19-20(18-25)22-15-11-12-16-23(22)27/h7,9,15,18,21H,3-6,8,10-14,16-17,19H2,1-2H3,(H,26,28)/f/h26H

InChI_3D 1S/C24H38ClNO3/c1-3-4-5-6-8-13-21(29-2)14-9-7-10-17-24(28)26-19-20(18-25)22-15-11-12-16-23(22)27/h7,9,15,18,21H,3-6,8,10-14,16-17,19H2,1-2H3,(H,26,28)/b9-7+,20-18-/t21-/m0/s1

AuxInfo 1/1/N:12,13,18,19,20,21,4,22,5,14,9,11,23,15,1,10,17,6,16,7,24,2,3,8,29,25,26,27,28/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w4;;s2w6;;s1;s3;s9s10;;;s4;s5;s7;s8s14;s12;s18;s19;s20;s21;s22;s15s23;s8s16;d3;d8;s13s24;s6;s1;s4;s5;s6;s9;s9;s10;s10;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;s25;/rC:-.8675,.4975,0;;.8675,.4975,0;5.1962,-3,0;5.1962,-4,0;-.866,-1.5,0;0,-1,0;2.5981,-1.5,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;12.9904,-8.5,0;7.9282,-3.2679,0;4.3301,-2.5,0;6.0622,-4.5,0;.866,-1.5,0;3.4641,-2,0;12.1244,-8,0;11.2583,-7.5,0;10.3923,-7,0;9.5263,-6.5,0;8.6603,-6,0;7.7942,-5.5,0;6.9282,-5,0;1.7321,-2,0;1.7328,-.0038,0;2.5981,-.5,0;7.4282,-4.134,0;-.866,-2.5,0;-1.3001,.2469,0;5.6292,-2.75,0;4.7631,-4.25,0;-1.299,-1.25,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;13.2404,-8.067,0;12.7404,-8.933,0;13.4234,-8.75,0;7.4952,-3.0179,0;8.3612,-3.5179,0;8.1782,-2.8349,0;4.0801,-2.933,0;4.5801,-2.067,0;6.3122,-4.067,0;5.8122,-4.933,0;1.116,-1.067,0;.616,-1.933,0;3.7141,-1.567,0;3.2141,-2.433,0;11.8744,-8.433,0;12.3744,-7.567,0;11.0083,-7.933,0;11.5083,-7.067,0;10.1423,-7.433,0;10.6423,-6.567,0;9.2763,-6.933,0;9.7763,-6.067,0;8.4103,-6.433,0;8.9103,-5.567,0;7.5442,-5.933,0;8.0442,-5.067,0;6.6782,-5.433,0;1.7321,-2.5,0;

Duplicates ChEBI187855

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187855.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187855.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187855.sdf

Formula	C₂₄H₃₈ClNO₃
MW	424.02
InChIKey	MFDHYPQDDSVRFS-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	67
Rotat_Bonds	16
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.9
logP	6.3976
PSA	55.4
MR	123.029
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.87094
PM7_Total_Energy_ev	-4800.44399
PM7_Electronic_Energy_ev	-46021.55751
PM7_Dipole_Debye	2.76829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.347
PM7_LUMO_Energy_ev	-0.141
PM7_COSMO_Area_square_ang	427.54
PM7_COSMO_Volue_cubic_ang	581.29
PM7_Electron_Affinity_ev	0.141
PM7_Ionization_Energy_ev	9.347
PM7_Energy_Gap_ev	9.206
PM7_Global_Hardness_ev	4.603
PM7_Global_Softness_ev	0.21724961981316532
PM7_Chemical_Potential_ev	-4.744
PM7_Electronigativity_ev	4.744
PM7_Back_Donation_Energy_ev	-1.15075
PM7_Electrophilicity_ev	2.444659569845753
OPENEYE_Name	(~{E},7~{S})-~{N}-[(~{E})-3-chloro-2-(6-oxocyclohexen-1-yl)allyl]-7-methoxy-tetradec-4-enamide
SMILES	C1=C(C(=O)CCC1)C(=CCl)CNC(=O)CCC=CCC(CCCCCCC)OC
Canonical_SMILES	CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)/C1=CCCCC1=O)OC
InChI	1/C24H38ClNO3/c1-3-4-5-6-8-13-21(29-2)14-9-7-10-17-24(28)26-19-20(18-25)22-15-11-12-16-23(22)27/h7,9,15,18,21H,3-6,8,10-14,16-17,19H2,1-2H3,(H,26,28)/f/h26H
InChI_3D	1S/C24H38ClNO3/c1-3-4-5-6-8-13-21(29-2)14-9-7-10-17-24(28)26-19-20(18-25)22-15-11-12-16-23(22)27/h7,9,15,18,21H,3-6,8,10-14,16-17,19H2,1-2H3,(H,26,28)/b9-7+,20-18-/t21-/m0/s1
AuxInfo	1/1/N:12,13,18,19,20,21,4,22,5,14,9,11,23,15,1,10,17,6,16,7,24,2,3,8,29,25,26,27,28/F:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;w4;;s2w6;;s1;s3;s9s10;;;s4;s5;s7;s8s14;s12;s18;s19;s20;s21;s22;s15s23;s8s16;d3;d8;s13s24;s6;s1;s4;s5;s6;s9;s9;s10;s10;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;s25;/rC:-.8675,.4975,0;;.8675,.4975,0;5.1962,-3,0;5.1962,-4,0;-.866,-1.5,0;0,-1,0;2.5981,-1.5,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;12.9904,-8.5,0;7.9282,-3.2679,0;4.3301,-2.5,0;6.0622,-4.5,0;.866,-1.5,0;3.4641,-2,0;12.1244,-8,0;11.2583,-7.5,0;10.3923,-7,0;9.5263,-6.5,0;8.6603,-6,0;7.7942,-5.5,0;6.9282,-5,0;1.7321,-2,0;1.7328,-.0038,0;2.5981,-.5,0;7.4282,-4.134,0;-.866,-2.5,0;-1.3001,.2469,0;5.6292,-2.75,0;4.7631,-4.25,0;-1.299,-1.25,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;13.2404,-8.067,0;12.7404,-8.933,0;13.4234,-8.75,0;7.4952,-3.0179,0;8.3612,-3.5179,0;8.1782,-2.8349,0;4.0801,-2.933,0;4.5801,-2.067,0;6.3122,-4.067,0;5.8122,-4.933,0;1.116,-1.067,0;.616,-1.933,0;3.7141,-1.567,0;3.2141,-2.433,0;11.8744,-8.433,0;12.3744,-7.567,0;11.0083,-7.933,0;11.5083,-7.067,0;10.1423,-7.433,0;10.6423,-6.567,0;9.2763,-6.933,0;9.7763,-6.067,0;8.4103,-6.433,0;8.9103,-5.567,0;7.5442,-5.933,0;8.0442,-5.067,0;6.6782,-5.433,0;1.7321,-2.5,0;
Duplicates	ChEBI187855
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187855.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187855.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187855.sdf