CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48461 (13995)

Formula C₂₅H₂₅Cl₂N₃O₅S

MW 550.46

InChIKey ITYAUIOZSQYJNF-TVBGBDJRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.37

logP 5.5442

PSA 125.05

MR 143.863

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.75533

PM7_Total_Energy_ev -6153.80546

PM7_Electronic_Energy_ev -58746.51423

PM7_Dipole_Debye 7.24452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.275

PM7_LUMO_Energy_ev -1.22

PM7_COSMO_Area_square_ang 457.57

PM7_COSMO_Volue_cubic_ang 606.83

PM7_Electron_Affinity_ev 1.22

PM7_Ionization_Energy_ev 9.275

PM7_Energy_Gap_ev 8.055

PM7_Global_Hardness_ev 4.0275

PM7_Global_Softness_ev 0.2482929857231533

PM7_Chemical_Potential_ev -5.2475

PM7_Electronigativity_ev 5.2475

PM7_Back_Donation_Energy_ev -1.006875

PM7_Electrophilicity_ev 3.4185296399751706

OPENEYE_Name (2~{S})-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-2-[[(1~{R},2~{S})-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid

SMILES c1cc(c(c(c1)Cl)c2ccc3cc(ccc3n2)CC(C(=O)O)NC(=O)C4CCCCN4S(=O)(=O)C)Cl

Canonical_SMILES OC(=O)[C@H](Cc1ccc2c(c1)ccc(n2)c1c(Cl)cccc1Cl)NC(=O)[C@@H]1CCCCN1S(=O)(=O)C

InChI 1/C25H25Cl2N3O5S/c1-36(34,35)30-12-3-2-7-22(30)24(31)29-21(25(32)33)14-15-8-10-19-16(13-15)9-11-20(28-19)23-17(26)5-4-6-18(23)27/h4-6,8-11,13,21-22H,2-3,7,12,14H2,1H3,(H,29,31)(H,32,33)/f/h29,32H

InChI_3D 1S/C25H25Cl2N3O5S/c1-36(34,35)30-12-3-2-7-22(30)24(31)29-21(25(32)33)14-15-8-10-19-16(13-15)9-11-20(28-19)23-17(26)5-4-6-18(23)27/h4-6,8-11,13,21-22H,2-3,7,12,14H2,1H3,(H,29,31)(H,32,33)/t21-,22-/m0/s1

AuxInfo 1/1/N:23,18,19,1,5,6,20,3,2,4,7,21,8,24,11,9,13,14,12,15,25,22,10,16,17,35,36,26,28,27,29,30,33,31,32,34/E:(5,6)(17,18)(26,27)(32,33)(34,35)/F:23,18,19,1,5,6,20,3,2,4,7,21,8,24,11,9,13,14,12,15,25,22,10,16,17,35,36,26,28,27,29,33,30,31,32,34/E:(5,6)(17,18)(26,27)(34,35)/CRV:36.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;;s2s8;;s3d8;s4d9;s5d10;d6s10;s7s10;;;;s18;s18;s19;s16s20;;s11;s17s24;s12d15;s21s22;s16s25;d16;d17;;;s17;s23s27d31d32;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s28;s33;/rC:6.0909,2.4978,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;5.2246,2.9974,0;6.0885,1.4926,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;4.3535,1.4968,0;;1.7414,1.0089,0;4.3559,2.502,0;5.2198,.987,0;3.4848,1.0014,0;-3.4626,-1.0051,0;-1.2293,-1.8678,0;-6.3055,-.7663,0;-6.9509,-1.5301,0;-5.3202,-.9375,0;-6.6076,-2.4749,0;-4.9769,-1.8823,0;-4.9357,-4.5355,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6125,1.5125,0;-5.6188,-2.6558,0;-2.5959,-1.5038,0;-3.4641,-.0051,0;-.2293,-1.8664,0;-4.3374,-3.2541,0;-6.2171,-3.9372,0;-1.728,-2.7346,0;-5.2773,-3.5956,0;3.4918,3.0053,0;5.2174,-.013,0;6.5241,2.7474,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;5.2257,3.4974,0;6.5216,1.2429,0;3.9121,-.2597,0;.8712,-.9993,0;-6.1347,-.2963,0;-6.7381,-.5156,0;-7.2713,-1.1463,0;-7.3843,-1.7795,0;-4.8279,-.8505,0;-5.3209,-.4375,0;-7.1002,-2.5605,0;-6.6098,-2.9749,0;-4.6542,-2.2642,0;-5.4057,-4.7063,0;-4.4658,-4.3647,0;-4.7649,-5.0054,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-2.5951,-2.0038,0;-1.4774,-3.1672,0;

Duplicates ChEBI48461

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48461.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48461.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48461.sdf

Formula	C₂₅H₂₅Cl₂N₃O₅S
MW	550.46
InChIKey	ITYAUIOZSQYJNF-TVBGBDJRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.37
logP	5.5442
PSA	125.05
MR	143.863
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.75533
PM7_Total_Energy_ev	-6153.80546
PM7_Electronic_Energy_ev	-58746.51423
PM7_Dipole_Debye	7.24452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.275
PM7_LUMO_Energy_ev	-1.22
PM7_COSMO_Area_square_ang	457.57
PM7_COSMO_Volue_cubic_ang	606.83
PM7_Electron_Affinity_ev	1.22
PM7_Ionization_Energy_ev	9.275
PM7_Energy_Gap_ev	8.055
PM7_Global_Hardness_ev	4.0275
PM7_Global_Softness_ev	0.2482929857231533
PM7_Chemical_Potential_ev	-5.2475
PM7_Electronigativity_ev	5.2475
PM7_Back_Donation_Energy_ev	-1.006875
PM7_Electrophilicity_ev	3.4185296399751706
OPENEYE_Name	(2~{S})-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-2-[[(1~{R},2~{S})-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
SMILES	c1cc(c(c(c1)Cl)c2ccc3cc(ccc3n2)CC(C(=O)O)NC(=O)C4CCCCN4S(=O)(=O)C)Cl
Canonical_SMILES	OC(=O)[C@H](Cc1ccc2c(c1)ccc(n2)c1c(Cl)cccc1Cl)NC(=O)[C@@H]1CCCCN1S(=O)(=O)C
InChI	1/C25H25Cl2N3O5S/c1-36(34,35)30-12-3-2-7-22(30)24(31)29-21(25(32)33)14-15-8-10-19-16(13-15)9-11-20(28-19)23-17(26)5-4-6-18(23)27/h4-6,8-11,13,21-22H,2-3,7,12,14H2,1H3,(H,29,31)(H,32,33)/f/h29,32H
InChI_3D	1S/C25H25Cl2N3O5S/c1-36(34,35)30-12-3-2-7-22(30)24(31)29-21(25(32)33)14-15-8-10-19-16(13-15)9-11-20(28-19)23-17(26)5-4-6-18(23)27/h4-6,8-11,13,21-22H,2-3,7,12,14H2,1H3,(H,29,31)(H,32,33)/t21-,22-/m0/s1
AuxInfo	1/1/N:23,18,19,1,5,6,20,3,2,4,7,21,8,24,11,9,13,14,12,15,25,22,10,16,17,35,36,26,28,27,29,30,33,31,32,34/E:(5,6)(17,18)(26,27)(32,33)(34,35)/F:23,18,19,1,5,6,20,3,2,4,7,21,8,24,11,9,13,14,12,15,25,22,10,16,17,35,36,26,28,27,29,33,30,31,32,34/E:(5,6)(17,18)(26,27)(34,35)/CRV:36.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;;s2s8;;s3d8;s4d9;s5d10;d6s10;s7s10;;;;s18;s18;s19;s16s20;;s11;s17s24;s12d15;s21s22;s16s25;d16;d17;;;s17;s23s27d31d32;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s28;s33;/rC:6.0909,2.4978,0;2.6039,-.5053,0;0,1.0089,0;.8707,1.5185,0;5.2246,2.9974,0;6.0885,1.4926,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;4.3535,1.4968,0;;1.7414,1.0089,0;4.3559,2.502,0;5.2198,.987,0;3.4848,1.0014,0;-3.4626,-1.0051,0;-1.2293,-1.8678,0;-6.3055,-.7663,0;-6.9509,-1.5301,0;-5.3202,-.9375,0;-6.6076,-2.4749,0;-4.9769,-1.8823,0;-4.9357,-4.5355,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6125,1.5125,0;-5.6188,-2.6558,0;-2.5959,-1.5038,0;-3.4641,-.0051,0;-.2293,-1.8664,0;-4.3374,-3.2541,0;-6.2171,-3.9372,0;-1.728,-2.7346,0;-5.2773,-3.5956,0;3.4918,3.0053,0;5.2174,-.013,0;6.5241,2.7474,0;2.6011,-1.0053,0;-.4338,1.2576,0;.8707,2.0185,0;5.2257,3.4974,0;6.5216,1.2429,0;3.9121,-.2597,0;.8712,-.9993,0;-6.1347,-.2963,0;-6.7381,-.5156,0;-7.2713,-1.1463,0;-7.3843,-1.7795,0;-4.8279,-.8505,0;-5.3209,-.4375,0;-7.1002,-2.5605,0;-6.6098,-2.9749,0;-4.6542,-2.2642,0;-5.4057,-4.7063,0;-4.4658,-4.3647,0;-4.7649,-5.0054,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-2.5951,-2.0038,0;-1.4774,-3.1672,0;
Duplicates	ChEBI48461
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48461.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48461.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48461.sdf