CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6979_s0_p7 (3173)

Formula C₂₃H₃₃ClN₅O₈S

MW 575.06

InChIKey FVSFUWLXGAPZDK-OIWZJRDYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 1

Number_Bonds 74

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -5.46

logP -1.3547

PSA 253.92

MR 144.549

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -372.03422

PM7_Total_Energy_ev -7010.63648

PM7_Electronic_Energy_ev -68302.67438

PM7_Dipole_Debye 22.19885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.807

PM7_LUMO_Energy_ev 1.175

PM7_COSMO_Area_square_ang 507.93

PM7_COSMO_Volue_cubic_ang 653.62

PM7_Electron_Affinity_ev -1.175

PM7_Ionization_Energy_ev 5.807

PM7_Energy_Gap_ev 6.982

PM7_Global_Hardness_ev 3.491

PM7_Global_Softness_ev 0.2864508736751647

PM7_Chemical_Potential_ev -2.316

PM7_Electronigativity_ev 2.316

PM7_Back_Donation_Energy_ev -0.87275

PM7_Electrophilicity_ev 0.7682406187338872

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-1-[2-[4-[(2~{S})-2-azaniumyl-2-carboxylato-ethyl]-~{N}-(2-chloroethyl)anilino]ethylsulfanylmethyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1cc(ccc1CC(C(=O)[O-])[NH3+])N(CCSCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])CCCl

Canonical_SMILES ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)[NH3+])CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]

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)/p-1/fC23H33ClN5O8S/h25-28H/q-1

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)/p+2/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:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNOOOOOO-O-O-SClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;s25;/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;-2.1962,9.4745,0;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;-1,-2,0;-.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;-3.0622,8.9745,0;-8.6603,6.0104,0;1.5,-1.134,0;-2.1962,10.4745,0;-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;0,-2.5,0;-.8971,8.7245,0;-1,-2.5,0;-1,-1.5,0;-1.2631,10.0905,0;-.3971,9.5905,0;-6.0622,5.0104,0;-4.0801,6.8094,0;-1.5,-2,0;-.5801,10.2735,0;

Duplicates ChEBI6979_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6979_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6979_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6979_s0_p7.sdf

Formula	C₂₃H₃₃ClN₅O₈S
MW	575.06
InChIKey	FVSFUWLXGAPZDK-OIWZJRDYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	1
Number_Bonds	74
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-5.46
logP	-1.3547
PSA	253.92
MR	144.549
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-372.03422
PM7_Total_Energy_ev	-7010.63648
PM7_Electronic_Energy_ev	-68302.67438
PM7_Dipole_Debye	22.19885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.807
PM7_LUMO_Energy_ev	1.175
PM7_COSMO_Area_square_ang	507.93
PM7_COSMO_Volue_cubic_ang	653.62
PM7_Electron_Affinity_ev	-1.175
PM7_Ionization_Energy_ev	5.807
PM7_Energy_Gap_ev	6.982
PM7_Global_Hardness_ev	3.491
PM7_Global_Softness_ev	0.2864508736751647
PM7_Chemical_Potential_ev	-2.316
PM7_Electronigativity_ev	2.316
PM7_Back_Donation_Energy_ev	-0.87275
PM7_Electrophilicity_ev	0.7682406187338872
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-1-[2-[4-[(2~{S})-2-azaniumyl-2-carboxylato-ethyl]-~{N}-(2-chloroethyl)anilino]ethylsulfanylmethyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])[NH3+])N(CCSCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])CCCl
Canonical_SMILES	ClCCN(c1ccc(cc1)C[C@@H](C(=O)O)[NH3+])CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
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)/p-1/fC23H33ClN5O8S/h25-28H/q-1
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)/p+2/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:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNOOOOOO-O-O-SClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;s25;/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;-2.1962,9.4745,0;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;-1,-2,0;-.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;-3.0622,8.9745,0;-8.6603,6.0104,0;1.5,-1.134,0;-2.1962,10.4745,0;-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;0,-2.5,0;-.8971,8.7245,0;-1,-2.5,0;-1,-1.5,0;-1.2631,10.0905,0;-.3971,9.5905,0;-6.0622,5.0104,0;-4.0801,6.8094,0;-1.5,-2,0;-.5801,10.2735,0;
Duplicates	ChEBI6979_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6979_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6979_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6979_s0_p7.sdf