CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48492_s0_p0 (14023)

Formula C₃₀H₃₄Cl₂N₂O₄S

MW 589.58

InChIKey ZRQWCFBUENRHDC-ZYMSVLFVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.93

logP 7.8458

PSA 101.96

MR 161.728

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.35386

PM7_Total_Energy_ev -6408.144

PM7_Electronic_Energy_ev -66944.48833

PM7_Dipole_Debye 3.86918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -0.611

PM7_COSMO_Area_square_ang 513.47

PM7_COSMO_Volue_cubic_ang 697.92

PM7_Electron_Affinity_ev 0.611

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 7.923

PM7_Global_Hardness_ev 3.9615

PM7_Global_Softness_ev 0.25242963523917705

PM7_Chemical_Potential_ev -4.5725

PM7_Electronigativity_ev 4.5725

PM7_Back_Donation_Energy_ev -0.990375

PM7_Electrophilicity_ev 2.6388686419285623

OPENEYE_Name methyl (2~{S})-3-[(2~{R},4~{S},4~{a}~{R},8~{a}~{R})-2-(2,6-dichlorophenyl)-4-phenylsulfanyl-1,2,3,4,4~{a},8~{a}-hexahydroquinolin-6-yl]-2-(~{tert}-butoxycarbonylamino)propanoate

SMILES c1ccc(cc1)SC2CC(NC3C2C=C(C=C3)CC(C(=O)OC)NC(=O)OC(C)(C)C)c4c(cccc4Cl)Cl

Canonical_SMILES COC(=O)[C@H](CC1=C[C@@H]2[C@@H](C=C1)N[C@H](C[C@@H]2Sc1ccccc1)c1c(Cl)cccc1Cl)NC(=O)OC(C)(C)C

InChI 1/C30H34Cl2N2O4S/c1-30(2,3)38-29(36)34-25(28(35)37-4)16-18-13-14-23-20(15-18)26(39-19-9-6-5-7-10-19)17-24(33-23)27-21(31)11-8-12-22(27)32/h5-15,20,23-26,33H,16-17H2,1-4H3,(H,34,36)/f/h34H

InChI_3D 1S/C30H34Cl2N2O4S/c1-30(2,3)38-29(36)34-25(28(35)37-4)16-18-13-14-23-20(15-18)26(39-19-9-6-5-7-10-19)17-24(33-23)27-21(31)11-8-12-22(27)32/h5-15,20,23-26,33H,16-17H2,1-4H3,(H,34,36)/t20-,23-,24-,25+,26+/m1/s1

AuxInfo 1/1/N:24,25,26,27,1,2,3,4,5,6,7,8,13,14,15,28,19,16,10,21,11,12,22,20,29,23,9,17,18,30,38,39,31,32,33,34,35,36,37/E:(1,2,3)(6,7)(9,10)(11,12)(21,22)(31,32)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;d13;;s13d15;;;;s9s19;s15;s14s21;s19s21;;;;;s16;s17s28;s24s25s26;s20s22;s18s29;d17;d18;s17s27;s18s30;s10s23;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s31;s32;/rC:2.674,-4.6752,0;2.0336,-3.9071,0;3.6603,-4.5104,0;4.7808,4.5258,0;2.3831,-2.9647,0;4.0098,-3.5679,0;3.796,4.352,0;5.4248,3.754,0;4.0927,2.6424,0;3.373,-2.7903,0;3.4487,3.4142,0;5.084,2.8084,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;;-2.5959,-1.5038,0;-.2293,-1.8664,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;-.7255,-4.4652,0;-1.0935,-3.0997,0;.64,-4.0971,0;-3.4597,-3.0051,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-.2268,-3.5984,0;2.6125,1.5125,0;-1.2293,-1.8678,0;-3.4626,-1.0051,0;.2694,-.9996,0;-2.5944,-2.5038,0;.272,-2.7317,0;3.7207,-1.8526,0;2.4631,3.2447,0;5.7247,2.0406,0;2.5001,-5.144,0;1.5408,-3.9917,0;3.9789,-4.8958,0;4.9524,4.9954,0;2.0629,-2.5806,0;4.503,-3.4855,0;3.4757,4.7359,0;5.9172,3.8409,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;3.9733,.077,0;3.6487,-.4782,0;3.9768,.9121,0;1.3047,.2511,0;1.7427,1.5089,0;2.2806,-.8867,0;-.2921,-4.7145,0;-1.1589,-4.2158,0;-.9749,-4.8985,0;-1.3429,-3.5331,0;-.8442,-2.6663,0;-1.5269,-2.8503,0;.3906,-4.5305,0;.8893,-3.6638,0;1.0734,-4.3465,0;-3.2091,-3.4377,0;-3.7103,-2.5724,0;-3.8923,-3.2557,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;2.614,2.0125,0;-1.4787,-2.3012,0;

Duplicates ChEBI48492_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48492_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48492_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48492_s0_p0.sdf

Formula	C₃₀H₃₄Cl₂N₂O₄S
MW	589.58
InChIKey	ZRQWCFBUENRHDC-ZYMSVLFVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.93
logP	7.8458
PSA	101.96
MR	161.728
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.35386
PM7_Total_Energy_ev	-6408.144
PM7_Electronic_Energy_ev	-66944.48833
PM7_Dipole_Debye	3.86918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-0.611
PM7_COSMO_Area_square_ang	513.47
PM7_COSMO_Volue_cubic_ang	697.92
PM7_Electron_Affinity_ev	0.611
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	7.923
PM7_Global_Hardness_ev	3.9615
PM7_Global_Softness_ev	0.25242963523917705
PM7_Chemical_Potential_ev	-4.5725
PM7_Electronigativity_ev	4.5725
PM7_Back_Donation_Energy_ev	-0.990375
PM7_Electrophilicity_ev	2.6388686419285623
OPENEYE_Name	methyl (2~{S})-3-[(2~{R},4~{S},4~{a}~{R},8~{a}~{R})-2-(2,6-dichlorophenyl)-4-phenylsulfanyl-1,2,3,4,4~{a},8~{a}-hexahydroquinolin-6-yl]-2-(~{tert}-butoxycarbonylamino)propanoate
SMILES	c1ccc(cc1)SC2CC(NC3C2C=C(C=C3)CC(C(=O)OC)NC(=O)OC(C)(C)C)c4c(cccc4Cl)Cl
Canonical_SMILES	COC(=O)[C@H](CC1=C[C@@H]2[C@@H](C=C1)N[C@H](C[C@@H]2Sc1ccccc1)c1c(Cl)cccc1Cl)NC(=O)OC(C)(C)C
InChI	1/C30H34Cl2N2O4S/c1-30(2,3)38-29(36)34-25(28(35)37-4)16-18-13-14-23-20(15-18)26(39-19-9-6-5-7-10-19)17-24(33-23)27-21(31)11-8-12-22(27)32/h5-15,20,23-26,33H,16-17H2,1-4H3,(H,34,36)/f/h34H
InChI_3D	1S/C30H34Cl2N2O4S/c1-30(2,3)38-29(36)34-25(28(35)37-4)16-18-13-14-23-20(15-18)26(39-19-9-6-5-7-10-19)17-24(33-23)27-21(31)11-8-12-22(27)32/h5-15,20,23-26,33H,16-17H2,1-4H3,(H,34,36)/t20-,23-,24-,25+,26+/m1/s1
AuxInfo	1/1/N:24,25,26,27,1,2,3,4,5,6,7,8,13,14,15,28,19,16,10,21,11,12,22,20,29,23,9,17,18,30,38,39,31,32,33,34,35,36,37/E:(1,2,3)(6,7)(9,10)(11,12)(21,22)(31,32)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;d13;;s13d15;;;;s9s19;s15;s14s21;s19s21;;;;;s16;s17s28;s24s25s26;s20s22;s18s29;d17;d18;s17s27;s18s30;s10s23;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s19;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s31;s32;/rC:2.674,-4.6752,0;2.0336,-3.9071,0;3.6603,-4.5104,0;4.7808,4.5258,0;2.3831,-2.9647,0;4.0098,-3.5679,0;3.796,4.352,0;5.4248,3.754,0;4.0927,2.6424,0;3.373,-2.7903,0;3.4487,3.4142,0;5.084,2.8084,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;;-2.5959,-1.5038,0;-.2293,-1.8664,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;-.7255,-4.4652,0;-1.0935,-3.0997,0;.64,-4.0971,0;-3.4597,-3.0051,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-.2268,-3.5984,0;2.6125,1.5125,0;-1.2293,-1.8678,0;-3.4626,-1.0051,0;.2694,-.9996,0;-2.5944,-2.5038,0;.272,-2.7317,0;3.7207,-1.8526,0;2.4631,3.2447,0;5.7247,2.0406,0;2.5001,-5.144,0;1.5408,-3.9917,0;3.9789,-4.8958,0;4.9524,4.9954,0;2.0629,-2.5806,0;4.503,-3.4855,0;3.4757,4.7359,0;5.9172,3.8409,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;3.9733,.077,0;3.6487,-.4782,0;3.9768,.9121,0;1.3047,.2511,0;1.7427,1.5089,0;2.2806,-.8867,0;-.2921,-4.7145,0;-1.1589,-4.2158,0;-.9749,-4.8985,0;-1.3429,-3.5331,0;-.8442,-2.6663,0;-1.5269,-2.8503,0;.3906,-4.5305,0;.8893,-3.6638,0;1.0734,-4.3465,0;-3.2091,-3.4377,0;-3.7103,-2.5724,0;-3.8923,-3.2557,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;2.614,2.0125,0;-1.4787,-2.3012,0;
Duplicates	ChEBI48492_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48492_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48492_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48492_s0_p0.sdf