CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6979_s0_p0 (3172)

Formula C₂₃H₃₄ClN₅O₈S

MW 576.06

InChIKey FVSFUWLXGAPZDK-XXLYWSCKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 1

Number_Bonds 72

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -7.59

logP 1.4795

PSA 250.68

MR 142.034

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -354.99492

PM7_Total_Energy_ev -7023.1668

PM7_Electronic_Energy_ev -67386.83545

PM7_Dipole_Debye 3.1486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.061

PM7_LUMO_Energy_ev -0.082

PM7_COSMO_Area_square_ang 537.39

PM7_COSMO_Volue_cubic_ang 675.59

PM7_Electron_Affinity_ev 0.082

PM7_Ionization_Energy_ev 8.061

PM7_Energy_Gap_ev 7.979

PM7_Global_Hardness_ev 3.9895

PM7_Global_Softness_ev 0.25065797719012406

PM7_Chemical_Potential_ev -4.0715

PM7_Electronigativity_ev 4.0715

PM7_Back_Donation_Energy_ev -0.997375

PM7_Electrophilicity_ev 2.0775927121193134

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-1-[2-[4-[(2~{S})-2-amino-2-carboxy-ethyl]-~{N}-(2-chloroethyl)anilino]ethylsulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1cc(ccc1CC(C(=O)O)N)N(CCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CCCl

Canonical_SMILES ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)N)CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI 1/C23H34ClN5O8S/c24-7-8-29(15-3-1-14(2-4-15)11-17(26)23(36)37)9-10-38-13-18(21(33)27-12-20(31)32)28-19(30)6-5-16(25)22(34)35/h1-4,16-18H,5-13,25-26H2,(H,27,33)(H,28,30)(H,31,32)(H,34,35)(H,36,37)/f/h27-28,31,34,36H

InChI_3D 1S/C23H34ClN5O8S/c24-7-8-29(15-3-1-14(2-4-15)11-17(26)23(36)37)9-10-38-13-18(21(33)27-12-20(31)32)28-19(30)6-5-16(25)22(34)35/h1-4,16-18H,5-13,25-26H2,(H,27,33)(H,28,30)(H,31,32)(H,34,35)(H,36,37)/t16-,17-,18-/m0/s1

AuxInfo 1/1/N:1,2,3,4,15,13,20,17,16,18,12,14,19,5,6,23,22,21,7,9,8,11,10,38,25,24,26,27,28,29,31,34,30,33,36,32,35,37/E:(1,2)(3,4)(31,32)(34,35)(36,37)/F:1,2,3,4,15,13,20,17,16,18,12,14,19,5,6,23,22,21,7,9,8,11,10,38,25,24,26,27,28,29,34,31,30,36,33,35,32,37/E:(1,2)(3,4)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5;s7;s9;s13;;;s16;;s17;s8s19;s10s12;s11s15;s22;s23;s8s14;s7s21;s6s16s17;d7;d8;d9;d10;d11;s9;s10;s11;s18s19;s20;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s25;s26;s27;s34;s35;s36;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.8301,6.3764,0;-5.1962,6.0104,0;-7.7942,6.5104,0;1,-2,0;-.4641,8.4745,0;0,-1,0;-2.3301,7.2425,0;-6.9282,6.0104,0;-1.8301,8.1085,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;1.7321,4.0104,0;-4.3301,5.5104,0;0,-2,0;-1.3301,8.9745,0;0,-3,0;-.8301,9.8405,0;-6.0622,5.5104,0;-3.8301,6.3764,0;0,3.0104,0;-2.3301,5.5104,0;-5.1962,7.0104,0;-7.7942,7.5104,0;1.5,-2.866,0;.4019,8.9745,0;-8.6603,6.0104,0;1.5,-1.134,0;-.4641,7.4745,0;-2.5981,4.5104,0;2.5981,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-1.8971,6.9925,0;-2.7631,7.4925,0;-6.6782,6.4434,0;-7.1782,5.5774,0;-1.3971,7.8585,0;-2.2631,8.3585,0;-.616,3.9434,0;-1.116,3.0774,0;1.116,3.0774,0;.616,3.9434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-3.2141,5.4434,0;-3.7141,4.5774,0;1.9821,3.5774,0;1.4821,4.4434,0;-4.5801,5.0774,0;-.5,-2,0;-1.7631,9.2245,0;.433,-3.25,0;-.433,-3.25,0;-.3301,9.8405,0;-1.0801,10.2735,0;-6.0622,5.0104,0;-4.0801,6.8094,0;-9.0933,6.2604,0;2,-1.134,0;-.0311,7.2245,0;

Duplicates ChEBI6979_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6979_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6979_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6979_s0_p0.sdf

Formula	C₂₃H₃₄ClN₅O₈S
MW	576.06
InChIKey	FVSFUWLXGAPZDK-XXLYWSCKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	1
Number_Bonds	72
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-7.59
logP	1.4795
PSA	250.68
MR	142.034
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-354.99492
PM7_Total_Energy_ev	-7023.1668
PM7_Electronic_Energy_ev	-67386.83545
PM7_Dipole_Debye	3.1486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.061
PM7_LUMO_Energy_ev	-0.082
PM7_COSMO_Area_square_ang	537.39
PM7_COSMO_Volue_cubic_ang	675.59
PM7_Electron_Affinity_ev	0.082
PM7_Ionization_Energy_ev	8.061
PM7_Energy_Gap_ev	7.979
PM7_Global_Hardness_ev	3.9895
PM7_Global_Softness_ev	0.25065797719012406
PM7_Chemical_Potential_ev	-4.0715
PM7_Electronigativity_ev	4.0715
PM7_Back_Donation_Energy_ev	-0.997375
PM7_Electrophilicity_ev	2.0775927121193134
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-1-[2-[4-[(2~{S})-2-amino-2-carboxy-ethyl]-~{N}-(2-chloroethyl)anilino]ethylsulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)N)N(CCSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CCCl
Canonical_SMILES	ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)N)CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI	1/C23H34ClN5O8S/c24-7-8-29(15-3-1-14(2-4-15)11-17(26)23(36)37)9-10-38-13-18(21(33)27-12-20(31)32)28-19(30)6-5-16(25)22(34)35/h1-4,16-18H,5-13,25-26H2,(H,27,33)(H,28,30)(H,31,32)(H,34,35)(H,36,37)/f/h27-28,31,34,36H
InChI_3D	1S/C23H34ClN5O8S/c24-7-8-29(15-3-1-14(2-4-15)11-17(26)23(36)37)9-10-38-13-18(21(33)27-12-20(31)32)28-19(30)6-5-16(25)22(34)35/h1-4,16-18H,5-13,25-26H2,(H,27,33)(H,28,30)(H,31,32)(H,34,35)(H,36,37)/t16-,17-,18-/m0/s1
AuxInfo	1/1/N:1,2,3,4,15,13,20,17,16,18,12,14,19,5,6,23,22,21,7,9,8,11,10,38,25,24,26,27,28,29,31,34,30,33,36,32,35,37/E:(1,2)(3,4)(31,32)(34,35)(36,37)/F:1,2,3,4,15,13,20,17,16,18,12,14,19,5,6,23,22,21,7,9,8,11,10,38,25,24,26,27,28,29,34,31,30,36,33,35,32,37/E:(1,2)(3,4)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s5;s7;s9;s13;;;s16;;s17;s8s19;s10s12;s11s15;s22;s23;s8s14;s7s21;s6s16s17;d7;d8;d9;d10;d11;s9;s10;s11;s18s19;s20;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s25;s25;s26;s27;s34;s35;s36;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.8301,6.3764,0;-5.1962,6.0104,0;-7.7942,6.5104,0;1,-2,0;-.4641,8.4745,0;0,-1,0;-2.3301,7.2425,0;-6.9282,6.0104,0;-1.8301,8.1085,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;1.7321,4.0104,0;-4.3301,5.5104,0;0,-2,0;-1.3301,8.9745,0;0,-3,0;-.8301,9.8405,0;-6.0622,5.5104,0;-3.8301,6.3764,0;0,3.0104,0;-2.3301,5.5104,0;-5.1962,7.0104,0;-7.7942,7.5104,0;1.5,-2.866,0;.4019,8.9745,0;-8.6603,6.0104,0;1.5,-1.134,0;-.4641,7.4745,0;-2.5981,4.5104,0;2.5981,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-1.8971,6.9925,0;-2.7631,7.4925,0;-6.6782,6.4434,0;-7.1782,5.5774,0;-1.3971,7.8585,0;-2.2631,8.3585,0;-.616,3.9434,0;-1.116,3.0774,0;1.116,3.0774,0;.616,3.9434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-3.2141,5.4434,0;-3.7141,4.5774,0;1.9821,3.5774,0;1.4821,4.4434,0;-4.5801,5.0774,0;-.5,-2,0;-1.7631,9.2245,0;.433,-3.25,0;-.433,-3.25,0;-.3301,9.8405,0;-1.0801,10.2735,0;-6.0622,5.0104,0;-4.0801,6.8094,0;-9.0933,6.2604,0;2,-1.134,0;-.0311,7.2245,0;
Duplicates	ChEBI6979_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6979_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6979_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6979_s0_p0.sdf