CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6619_s0 (2949)

Formula C₂₆H₂₇ClN₂O₃S₂

MW 515.08

InChIKey AXUZQJFHDNNPFG-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.12

logP 6.4766

PSA 121.1

MR 145.595

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.07913

PM7_Total_Energy_ev -5436.58997

PM7_Electronic_Energy_ev -47908.31617

PM7_Dipole_Debye 6.14794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -1.409

PM7_COSMO_Area_square_ang 514.91

PM7_COSMO_Volue_cubic_ang 612.55

PM7_Electron_Affinity_ev 1.409

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 7.367

PM7_Global_Hardness_ev 3.6835

PM7_Global_Softness_ev 0.27148092846477534

PM7_Chemical_Potential_ev -5.0925

PM7_Electronigativity_ev 5.0925

PM7_Back_Donation_Energy_ev -0.920875

PM7_Electrophilicity_ev 3.520232964571739

OPENEYE_Name 3-[(~{S})-[3-[(~{E})-2-(7-chloro-2-quinolyl)vinyl]phenyl]-[3-(dimethylamino)-3-oxo-propyl]sulfanyl-methyl]sulfanylpropanoic acid

SMILES c1cc(cc(c1)C(SCCC(=O)N(C)C)SCCC(=O)O)C=Cc2ccc3ccc(cc3n2)Cl

Canonical_SMILES OC(=O)CCS[C@@H](c1cccc(c1)/C=C/c1ccc2c(n1)cc(cc2)Cl)SCCC(=O)N(C)C

InChI 1/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/f/h31H

InChI_3D 1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+/t26-/m0/s1

AuxInfo 1/1/N:20,21,1,4,5,16,2,3,6,17,7,22,23,24,25,8,9,11,10,12,14,15,13,18,19,26,34,27,28,29,30,31,32,33/E:(1,2)(31,32)/F:20,21,1,4,5,16,2,3,6,17,7,22,23,24,25,8,9,11,10,12,14,15,13,18,19,26,34,27,28,29,31,30,32,33/E:(1,2)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;;;s2s3;s4d8;d5s8;s9d10;s6d9;s7;s11;s15w16;;;;;s18;s19;s22;s23;s12;s13d15;s18s20s21;d18;d19;s19;s24s26;s25s26;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s31;/rC:6.9625,2.9804,0;.8707,-.4993,0;2.6039,-.5053,0;6.0916,2.4888,0;6.9693,3.9855,0;;3.4805,-.0073,0;5.2343,3.9973,0;.8707,1.5185,0;1.7371,0,0;5.2275,2.9921,0;6.1052,4.4991,0;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;4.3588,2.4968,0;4.3535,1.4968,0;10.1119,5.4719,0;2.1121,5.5262,0;10.1002,3.7399,0;11.606,4.5958,0;9.112,5.4787,0;3.1121,5.5194,0;8.112,5.4855,0;4.1121,5.5127,0;6.112,5.4991,0;2.6125,1.5125,0;10.606,4.6026,0;10.6178,6.3346,0;1.6063,4.6636,0;1.618,6.3956,0;7.112,5.4923,0;5.112,5.5059,0;-.8675,1.5063,0;7.3934,2.7268,0;.8712,-.9993,0;2.6011,-1.0053,0;6.0882,1.9888,0;7.4047,4.2313,0;-.4326,-.2506,0;3.9121,-.2597,0;4.8023,4.249,0;.8707,2.0185,0;3.9271,2.7491,0;4.7852,1.2445,0;9.6689,3.9929,0;10.5315,3.487,0;9.8472,3.3086,0;11.6026,4.0958,0;11.6094,5.0958,0;12.106,4.5924,0;9.1153,5.9787,0;9.1086,4.9787,0;3.1087,5.0195,0;3.1155,6.0194,0;8.1154,5.9855,0;8.1086,4.9855,0;4.1087,5.0127,0;4.1155,6.0126,0;6.1154,5.9991,0;1.118,6.399,0;

Duplicates ChEBI6619_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6619_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6619_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6619_s0.sdf

Formula	C₂₆H₂₇ClN₂O₃S₂
MW	515.08
InChIKey	AXUZQJFHDNNPFG-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.12
logP	6.4766
PSA	121.1
MR	145.595
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.07913
PM7_Total_Energy_ev	-5436.58997
PM7_Electronic_Energy_ev	-47908.31617
PM7_Dipole_Debye	6.14794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-1.409
PM7_COSMO_Area_square_ang	514.91
PM7_COSMO_Volue_cubic_ang	612.55
PM7_Electron_Affinity_ev	1.409
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	7.367
PM7_Global_Hardness_ev	3.6835
PM7_Global_Softness_ev	0.27148092846477534
PM7_Chemical_Potential_ev	-5.0925
PM7_Electronigativity_ev	5.0925
PM7_Back_Donation_Energy_ev	-0.920875
PM7_Electrophilicity_ev	3.520232964571739
OPENEYE_Name	3-[(~{S})-[3-[(~{E})-2-(7-chloro-2-quinolyl)vinyl]phenyl]-[3-(dimethylamino)-3-oxo-propyl]sulfanyl-methyl]sulfanylpropanoic acid
SMILES	c1cc(cc(c1)C(SCCC(=O)N(C)C)SCCC(=O)O)C=Cc2ccc3ccc(cc3n2)Cl
Canonical_SMILES	OC(=O)CCS[C@@H](c1cccc(c1)/C=C/c1ccc2c(n1)cc(cc2)Cl)SCCC(=O)N(C)C
InChI	1/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/f/h31H
InChI_3D	1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+/t26-/m0/s1
AuxInfo	1/1/N:20,21,1,4,5,16,2,3,6,17,7,22,23,24,25,8,9,11,10,12,14,15,13,18,19,26,34,27,28,29,30,31,32,33/E:(1,2)(31,32)/F:20,21,1,4,5,16,2,3,6,17,7,22,23,24,25,8,9,11,10,12,14,15,13,18,19,26,34,27,28,29,31,30,32,33/E:(1,2)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;;;s2s3;s4d8;d5s8;s9d10;s6d9;s7;s11;s15w16;;;;;s18;s19;s22;s23;s12;s13d15;s18s20s21;d18;d19;s19;s24s26;s25s26;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s31;/rC:6.9625,2.9804,0;.8707,-.4993,0;2.6039,-.5053,0;6.0916,2.4888,0;6.9693,3.9855,0;;3.4805,-.0073,0;5.2343,3.9973,0;.8707,1.5185,0;1.7371,0,0;5.2275,2.9921,0;6.1052,4.4991,0;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;4.3588,2.4968,0;4.3535,1.4968,0;10.1119,5.4719,0;2.1121,5.5262,0;10.1002,3.7399,0;11.606,4.5958,0;9.112,5.4787,0;3.1121,5.5194,0;8.112,5.4855,0;4.1121,5.5127,0;6.112,5.4991,0;2.6125,1.5125,0;10.606,4.6026,0;10.6178,6.3346,0;1.6063,4.6636,0;1.618,6.3956,0;7.112,5.4923,0;5.112,5.5059,0;-.8675,1.5063,0;7.3934,2.7268,0;.8712,-.9993,0;2.6011,-1.0053,0;6.0882,1.9888,0;7.4047,4.2313,0;-.4326,-.2506,0;3.9121,-.2597,0;4.8023,4.249,0;.8707,2.0185,0;3.9271,2.7491,0;4.7852,1.2445,0;9.6689,3.9929,0;10.5315,3.487,0;9.8472,3.3086,0;11.6026,4.0958,0;11.6094,5.0958,0;12.106,4.5924,0;9.1153,5.9787,0;9.1086,4.9787,0;3.1087,5.0195,0;3.1155,6.0194,0;8.1154,5.9855,0;8.1086,4.9855,0;4.1087,5.0127,0;4.1155,6.0126,0;6.1154,5.9991,0;1.118,6.399,0;
Duplicates	ChEBI6619_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6619_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6619_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6619_s0.sdf