CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182151_s0 (97393)

Formula C₂₇H₄₂ClN₃O₃S

MW 524.16

InChIKey XFUBJKQWCJERLE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 35

Number_Rings 1

Number_Bonds 77

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.06

logP 6.4018

PSA 90.98

MR 148.292

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.0339

PM7_Total_Energy_ev -5771.25043

PM7_Electronic_Energy_ev -63122.66313

PM7_Dipole_Debye 6.09094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.791

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 480.38

PM7_COSMO_Volue_cubic_ang 702.18

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 8.791

PM7_Energy_Gap_ev 7.954

PM7_Global_Hardness_ev 3.977

PM7_Global_Softness_ev 0.25144581342720645

PM7_Chemical_Potential_ev -4.814

PM7_Electronigativity_ev 4.814

PM7_Back_Donation_Energy_ev -0.99425

PM7_Electrophilicity_ev 2.9135775710334424

OPENEYE_Name (~{Z},4~{R},6~{S},9~{E})-9-(chloromethylene)-12-[[(~{Z})-3-methoxybut-2-enoyl]-methyl-amino]-~{N},2,4,6-tetramethyl-~{N}-(thiazol-2-ylmethyl)dodec-2-enamide

SMILES c1csc(n1)CN(C(=O)C(=CC(C)CC(C)CCC(=CCl)CCCN(C(=O)C=C(C)OC)C)C)C

Canonical_SMILES Cl/C=C(CC[C@@H](C[C@H](/C=C(C(=O)N(Cc1nccs1)C)/C)C)C)/CCCN(C(=O)/C=C(OC)/C)C

InChI 1/C27H42ClN3O3S/c1-20(10-11-24(18-28)9-8-13-30(5)26(32)17-23(4)34-7)15-21(2)16-22(3)27(33)31(6)19-25-29-12-14-35-25/h12,14,16-18,20-21H,8-11,13,15,19H2,1-7H3

InChI_3D 1S/C27H42ClN3O3S/c1-20(10-11-24(18-28)9-8-13-30(5)26(32)17-23(4)34-7)15-21(2)16-22(3)27(33)31(6)19-25-29-12-14-35-25/h12,14,16-18,20-21H,8-11,13,15,19H2,1-7H3/b22-16-,23-17-,24-18-/t20-,21+/m0/s1

AuxInfo 1/0/N:15,14,12,13,17,16,18,22,20,23,21,1,25,2,24,5,4,6,19,27,26,7,9,8,3,10,11,35,28,30,29,31,32,33,34/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;w5;w6;w4;s4;s7;s7;s9;;;;;;s3;s8;s8;s20;s21;;s22;s5s14s24;s15s23s24;s1d3;s11s16s19;s10s17s25;d10;d11;s9s18;s2s3;s6;s1;s2;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;/rC:;-.3065,.9519,0;1.3131,.9519,0;6.2144,-6.3964,0;5.119,2.1829,0;8.5871,-2.4759,0;4.3767,2.853,0;7.6092,-2.2667,0;6.5221,-7.3478,0;5.2365,-6.1871,0;3.4252,2.5453,0;4.5859,3.8309,0;5.852,-8.0901,0;5.7627,3.4421,0;7.6374,.8955,0;3.9583,.8973,0;3.9509,-5.0265,0;8.1701,-6.8148,0;2.2646,1.2597,0;6.9391,-3.0089,0;7.3014,-1.3152,0;6.269,-3.7512,0;6.9937,-.3637,0;6.3782,1.5392,0;5.5989,-4.4934,0;6.0704,2.4907,0;6.6859,.5877,0;1.0014,0,0;3.216,1.5674,0;4.9287,-5.2357,0;4.5664,-6.9294,0;2.683,3.2154,0;7.5,-7.557,0;.5007,1.5426,0;9.2572,-1.7336,0;-.2944,-.4041,0;-.7821,1.1062,0;6.5494,-6.0252,0;5.0144,1.694,0;8.7409,-2.9516,0;4.097,3.9355,0;5.0749,3.7263,0;4.6905,4.3198,0;5.4809,-7.755,0;6.2231,-8.4251,0;5.5169,-8.4612,0;5.2869,3.2883,0;5.6088,3.9179,0;6.2384,3.596,0;7.4835,1.3712,0;7.7913,.4198,0;8.1131,1.0494,0;4.2933,1.2684,0;3.6232,.5262,0;4.3294,.5622,0;3.8463,-5.5154,0;4.0555,-4.5375,0;3.4619,-4.9219,0;7.799,-6.4797,0;8.5412,-7.1498,0;8.5052,-6.4436,0;2.1107,1.7354,0;2.4184,.7839,0;7.3102,-3.344,0;6.568,-2.6739,0;6.8257,-1.4691,0;7.7772,-1.1613,0;6.6401,-4.0862,0;5.8978,-3.4161,0;6.518,-.5176,0;7.4694,-.2098,0;6.8539,1.6931,0;5.9025,1.3853,0;5.97,-4.8285,0;5.2277,-4.1584,0;6.5462,2.6445,0;6.2102,.4339,0;

Duplicates ChEBI182151_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182151_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182151_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182151_s0.sdf

Formula	C₂₇H₄₂ClN₃O₃S
MW	524.16
InChIKey	XFUBJKQWCJERLE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	35
Number_Rings	1
Number_Bonds	77
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.06
logP	6.4018
PSA	90.98
MR	148.292
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.0339
PM7_Total_Energy_ev	-5771.25043
PM7_Electronic_Energy_ev	-63122.66313
PM7_Dipole_Debye	6.09094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.791
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	480.38
PM7_COSMO_Volue_cubic_ang	702.18
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	8.791
PM7_Energy_Gap_ev	7.954
PM7_Global_Hardness_ev	3.977
PM7_Global_Softness_ev	0.25144581342720645
PM7_Chemical_Potential_ev	-4.814
PM7_Electronigativity_ev	4.814
PM7_Back_Donation_Energy_ev	-0.99425
PM7_Electrophilicity_ev	2.9135775710334424
OPENEYE_Name	(~{Z},4~{R},6~{S},9~{E})-9-(chloromethylene)-12-[[(~{Z})-3-methoxybut-2-enoyl]-methyl-amino]-~{N},2,4,6-tetramethyl-~{N}-(thiazol-2-ylmethyl)dodec-2-enamide
SMILES	c1csc(n1)CN(C(=O)C(=CC(C)CC(C)CCC(=CCl)CCCN(C(=O)C=C(C)OC)C)C)C
Canonical_SMILES	Cl/C=C(CC[C@@H](C[C@H](/C=C(C(=O)N(Cc1nccs1)C)/C)C)C)/CCCN(C(=O)/C=C(OC)/C)C
InChI	1/C27H42ClN3O3S/c1-20(10-11-24(18-28)9-8-13-30(5)26(32)17-23(4)34-7)15-21(2)16-22(3)27(33)31(6)19-25-29-12-14-35-25/h12,14,16-18,20-21H,8-11,13,15,19H2,1-7H3
InChI_3D	1S/C27H42ClN3O3S/c1-20(10-11-24(18-28)9-8-13-30(5)26(32)17-23(4)34-7)15-21(2)16-22(3)27(33)31(6)19-25-29-12-14-35-25/h12,14,16-18,20-21H,8-11,13,15,19H2,1-7H3/b22-16-,23-17-,24-18-/t20-,21+/m0/s1
AuxInfo	1/0/N:15,14,12,13,17,16,18,22,20,23,21,1,25,2,24,5,4,6,19,27,26,7,9,8,3,10,11,35,28,30,29,31,32,33,34/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;w5;w6;w4;s4;s7;s7;s9;;;;;;s3;s8;s8;s20;s21;;s22;s5s14s24;s15s23s24;s1d3;s11s16s19;s10s17s25;d10;d11;s9s18;s2s3;s6;s1;s2;s4;s5;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;/rC:;-.3065,.9519,0;1.3131,.9519,0;6.2144,-6.3964,0;5.119,2.1829,0;8.5871,-2.4759,0;4.3767,2.853,0;7.6092,-2.2667,0;6.5221,-7.3478,0;5.2365,-6.1871,0;3.4252,2.5453,0;4.5859,3.8309,0;5.852,-8.0901,0;5.7627,3.4421,0;7.6374,.8955,0;3.9583,.8973,0;3.9509,-5.0265,0;8.1701,-6.8148,0;2.2646,1.2597,0;6.9391,-3.0089,0;7.3014,-1.3152,0;6.269,-3.7512,0;6.9937,-.3637,0;6.3782,1.5392,0;5.5989,-4.4934,0;6.0704,2.4907,0;6.6859,.5877,0;1.0014,0,0;3.216,1.5674,0;4.9287,-5.2357,0;4.5664,-6.9294,0;2.683,3.2154,0;7.5,-7.557,0;.5007,1.5426,0;9.2572,-1.7336,0;-.2944,-.4041,0;-.7821,1.1062,0;6.5494,-6.0252,0;5.0144,1.694,0;8.7409,-2.9516,0;4.097,3.9355,0;5.0749,3.7263,0;4.6905,4.3198,0;5.4809,-7.755,0;6.2231,-8.4251,0;5.5169,-8.4612,0;5.2869,3.2883,0;5.6088,3.9179,0;6.2384,3.596,0;7.4835,1.3712,0;7.7913,.4198,0;8.1131,1.0494,0;4.2933,1.2684,0;3.6232,.5262,0;4.3294,.5622,0;3.8463,-5.5154,0;4.0555,-4.5375,0;3.4619,-4.9219,0;7.799,-6.4797,0;8.5412,-7.1498,0;8.5052,-6.4436,0;2.1107,1.7354,0;2.4184,.7839,0;7.3102,-3.344,0;6.568,-2.6739,0;6.8257,-1.4691,0;7.7772,-1.1613,0;6.6401,-4.0862,0;5.8978,-3.4161,0;6.518,-.5176,0;7.4694,-.2098,0;6.8539,1.6931,0;5.9025,1.3853,0;5.97,-4.8285,0;5.2277,-4.1584,0;6.5462,2.6445,0;6.2102,.4339,0;
Duplicates	ChEBI182151_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182151_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182151_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182151_s0.sdf