CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195608 (2538345)

Formula C₂₇H₃₈ClNO₈

MW 540.05

InChIKey IXCTXXVLJZQBQP-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.91

logP 4.7339

PSA 117.23

MR 140.792

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -354.00827

PM7_Total_Energy_ev -6645.54833

PM7_Electronic_Energy_ev -70037.15731

PM7_Dipole_Debye 4.16736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.608

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 484

PM7_COSMO_Volue_cubic_ang 680.8

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 9.608

PM7_Energy_Gap_ev 9.028

PM7_Global_Hardness_ev 4.514

PM7_Global_Softness_ev 0.22153300841825432

PM7_Chemical_Potential_ev -5.094

PM7_Electronigativity_ev 5.094

PM7_Back_Donation_Energy_ev -1.1285

PM7_Electrophilicity_ev 2.8742618520159504

OPENEYE_Name [(1~{R},2~{S})-1-[(1~{S})-2-[[(~{Z})-3-chloro-4-methoxy-4-oxo-but-2-enyl]amino]-1-methyl-2-oxo-ethoxy]carbonyl-2-methyl-butyl] 2-methoxy-6-pentyl-benzoate

SMILES c1cc(c(c(c1)OC)C(=O)OC(C(=O)OC(C(=O)NCC=C(C(=O)OC)Cl)C)C(C)CC)CCCCC

Canonical_SMILES CCCCCc1cccc(c1C(=O)O[C@@H](C(=O)O[C@H](C(=O)NC/C=C(/C(=O)OC)Cl)C)[C@H](CC)C)OC

InChI 1/C27H38ClNO8/c1-7-9-10-12-19-13-11-14-21(34-5)22(19)26(32)37-23(17(3)8-2)27(33)36-18(4)24(30)29-16-15-20(28)25(31)35-6/h11,13-15,17-18,23H,7-10,12,16H2,1-6H3,(H,29,30)/f/h29H

InChI_3D 1S/C27H38ClNO8/c1-7-9-10-12-19-13-11-14-21(34-5)22(19)26(32)37-23(17(3)8-2)27(33)36-18(4)24(30)29-16-15-20(28)25(31)35-6/h11,13-15,17-18,23H,7-10,12,16H2,1-6H3,(H,29,30)/b20-15-/t17-,18-,23+/m0/s1

AuxInfo 1/1/N:13,14,16,15,17,18,21,22,24,23,1,19,2,3,7,20,27,25,5,9,6,4,26,11,10,8,12,37,28,31,30,29,32,33,35,36,34/F:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4;w7;s9;;;;;;;;;s5;s7;s13;s14;s19;s21s23;s11s15;s12;s16s22s26;s11s20;d8;d10;d11;d12;s6s17;s8s26;s10s18;s12s25;s9;s1;s2;s3;s7;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;s26;s27;s28;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.4788,5.9891,0;1.735,2.0001,0;5.4818,6.9891,0;6.3493,7.4866,0;3.7409,3.9942,0;3.1029,2.6301,0;5.194,-2.0088,0;1.1131,6.1001,0;5.47,2.9891,0;1.2405,3.8676,0;-.866,3.5104,0;8.0813,7.4814,0;1.7328,-.0038,0;4.6113,5.4917,0;4.3287,-1.5075,0;1.6106,5.2326,0;2.5981,-.505,0;3.4634,-1.0063,0;4.6054,3.4917,0;2.6054,3.4976,0;2.108,4.3651,0;3.7438,4.9942,0;2.5995,1.4976,0;6.3522,8.4865,0;2.8734,3.4968,0;2.6003,1.7655,0;0,3.0104,0;1.7379,3.0001,0;7.2138,6.984,0;4.1029,2.6271,0;4.6172,7.4917,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;5.9111,5.7378,0;5.4446,-1.5761,0;4.9434,-2.4414,0;5.6266,-2.2594,0;1.5469,6.3488,0;.6794,5.8514,0;.8644,6.5338,0;5.2187,2.5569,0;5.9023,2.7379,0;5.7213,3.4214,0;1.4892,3.4339,0;.9918,4.3014,0;.8068,3.6189,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;8.33,7.0477,0;7.8326,7.9152,0;8.5151,7.7302,0;1.9834,.4289,0;1.4822,-.4364,0;4.8601,5.0579,0;4.3626,5.9254,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.0443,5.4813,0;1.1768,4.9839,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;4.8567,3.924,0;3.0392,3.7463,0;2.5417,4.6138,0;3.3116,5.2455,0;

Duplicates CHEMBL5195608;CHEMBL5198742

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195608.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195608.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195608.sdf

Formula	C₂₇H₃₈ClNO₈
MW	540.05
InChIKey	IXCTXXVLJZQBQP-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.91
logP	4.7339
PSA	117.23
MR	140.792
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-354.00827
PM7_Total_Energy_ev	-6645.54833
PM7_Electronic_Energy_ev	-70037.15731
PM7_Dipole_Debye	4.16736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.608
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	484
PM7_COSMO_Volue_cubic_ang	680.8
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	9.608
PM7_Energy_Gap_ev	9.028
PM7_Global_Hardness_ev	4.514
PM7_Global_Softness_ev	0.22153300841825432
PM7_Chemical_Potential_ev	-5.094
PM7_Electronigativity_ev	5.094
PM7_Back_Donation_Energy_ev	-1.1285
PM7_Electrophilicity_ev	2.8742618520159504
OPENEYE_Name	[(1~{R},2~{S})-1-[(1~{S})-2-[[(~{Z})-3-chloro-4-methoxy-4-oxo-but-2-enyl]amino]-1-methyl-2-oxo-ethoxy]carbonyl-2-methyl-butyl] 2-methoxy-6-pentyl-benzoate
SMILES	c1cc(c(c(c1)OC)C(=O)OC(C(=O)OC(C(=O)NCC=C(C(=O)OC)Cl)C)C(C)CC)CCCCC
Canonical_SMILES	CCCCCc1cccc(c1C(=O)O[C@@H](C(=O)O[C@H](C(=O)NC/C=C(/C(=O)OC)Cl)C)[C@H](CC)C)OC
InChI	1/C27H38ClNO8/c1-7-9-10-12-19-13-11-14-21(34-5)22(19)26(32)37-23(17(3)8-2)27(33)36-18(4)24(30)29-16-15-20(28)25(31)35-6/h11,13-15,17-18,23H,7-10,12,16H2,1-6H3,(H,29,30)/f/h29H
InChI_3D	1S/C27H38ClNO8/c1-7-9-10-12-19-13-11-14-21(34-5)22(19)26(32)37-23(17(3)8-2)27(33)36-18(4)24(30)29-16-15-20(28)25(31)35-6/h11,13-15,17-18,23H,7-10,12,16H2,1-6H3,(H,29,30)/b20-15-/t17-,18-,23+/m0/s1
AuxInfo	1/1/N:13,14,16,15,17,18,21,22,24,23,1,19,2,3,7,20,27,25,5,9,6,4,26,11,10,8,12,37,28,31,30,29,32,33,35,36,34/F:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s4;w7;s9;;;;;;;;;s5;s7;s13;s14;s19;s21s23;s11s15;s12;s16s22s26;s11s20;d8;d10;d11;d12;s6s17;s8s26;s10s18;s12s25;s9;s1;s2;s3;s7;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;s26;s27;s28;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.4788,5.9891,0;1.735,2.0001,0;5.4818,6.9891,0;6.3493,7.4866,0;3.7409,3.9942,0;3.1029,2.6301,0;5.194,-2.0088,0;1.1131,6.1001,0;5.47,2.9891,0;1.2405,3.8676,0;-.866,3.5104,0;8.0813,7.4814,0;1.7328,-.0038,0;4.6113,5.4917,0;4.3287,-1.5075,0;1.6106,5.2326,0;2.5981,-.505,0;3.4634,-1.0063,0;4.6054,3.4917,0;2.6054,3.4976,0;2.108,4.3651,0;3.7438,4.9942,0;2.5995,1.4976,0;6.3522,8.4865,0;2.8734,3.4968,0;2.6003,1.7655,0;0,3.0104,0;1.7379,3.0001,0;7.2138,6.984,0;4.1029,2.6271,0;4.6172,7.4917,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;5.9111,5.7378,0;5.4446,-1.5761,0;4.9434,-2.4414,0;5.6266,-2.2594,0;1.5469,6.3488,0;.6794,5.8514,0;.8644,6.5338,0;5.2187,2.5569,0;5.9023,2.7379,0;5.7213,3.4214,0;1.4892,3.4339,0;.9918,4.3014,0;.8068,3.6189,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;8.33,7.0477,0;7.8326,7.9152,0;8.5151,7.7302,0;1.9834,.4289,0;1.4822,-.4364,0;4.8601,5.0579,0;4.3626,5.9254,0;4.0781,-1.9402,0;4.5793,-1.0749,0;2.0443,5.4813,0;1.1768,4.9839,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;4.8567,3.924,0;3.0392,3.7463,0;2.5417,4.6138,0;3.3116,5.2455,0;
Duplicates	CHEMBL5195608;CHEMBL5198742
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195608.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195608.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195608.sdf