CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180597_p7 (96397)

Formula C₂₀H₃₀N₆O₁₂S₂

MW 610.61

InChIKey JRBLIKMXDVZVGD-VDQJOGCNNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 29

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 18

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -8.61

logP -3.7468

PSA 371.48

MR 140.46

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -592.68078

PM7_Total_Energy_ev -7881.90208

PM7_Electronic_Energy_ev -75125.33393

PM7_Dipole_Debye 7.75422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.606

PM7_LUMO_Energy_ev 1.994

PM7_COSMO_Area_square_ang 513.48

PM7_COSMO_Volue_cubic_ang 657.27

PM7_Electron_Affinity_ev -1.994

PM7_Ionization_Energy_ev 4.606

PM7_Energy_Gap_ev 6.6

PM7_Global_Hardness_ev 3.3

PM7_Global_Softness_ev 0.30303030303030304

PM7_Chemical_Potential_ev -1.306

PM7_Electronigativity_ev 1.306

PM7_Back_Donation_Energy_ev -0.825

PM7_Electrophilicity_ev 0.258429696969697

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-1-[[[(2~{R})-2-[[(2~{S})-2-azaniumyl-4-carboxylato-butanoyl]amino]-3-(carboxylatomethylamino)-3-oxo-propyl]disulfanyl]methyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CSSCC(C(=O)NCC(=O)[O-])NC(=O)C(CCC(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)[NH3+])CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)[NH3+]

InChI 1/C20H32N6O12S2/c21-9(2-4-14(28)29)17(34)26-12(19(36)24-6-16(32)33)8-40-39-7-11(18(35)23-5-15(30)31)25-13(27)3-1-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,35)(H,24,36)(H,25,27)(H,26,34)(H,28,29)(H,30,31)(H,32,33)(H,37,38)/p-2/fC20H30N6O12S2/h21-26H/q-2

InChI_3D 1S/C20H32N6O12S2/c21-9(2-4-14(28)29)17(34)26-12(19(36)24-6-16(32)33)8-40-39-7-11(18(35)23-5-15(30)31)25-13(27)3-1-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,35)(H,24,36)(H,25,27)(H,26,34)(H,28,29)(H,30,31)(H,32,33)(H,37,38)/p+2/t9-,10-,11-,12-/m0/s1

AuxInfo 1/1/N:13,14,9,10,11,12,15,16,19,20,17,18,1,5,6,7,4,2,3,8,21,22,23,24,25,26,27,31,35,32,36,33,37,30,28,29,34,38,39,40/E:(28,29)(30,31)(32,33)(37,38)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOOOOO-O-O-O-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s5;s6;s7;s9;s10;;;s2s15;s3s16;s4s14;s8s13;s19;s20;s2s11;s3s12;s1s17;s4s18;d1;d2;d3;d4;d5;d6;d7;d8;s5;s6;s7;s8;s15;s16s39;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;s26;s21;s22;/rC:;-.866,2.2321,0;4.8301,1.0981,0;4.3301,-1.5,0;6.4282,-3.866,0;-2.5981,4.2321,0;6.8301,2.8301,0;-.634,-3.0981,0;-.5,-.866,0;5.5622,-3.366,0;-1.7321,3.7321,0;6.3301,1.9641,0;-1,-1.7321,0;4.6962,-2.866,0;.866,1.2321,0;3.4641,.732,0;0,1.7321,0;4.3301,.232,0;3.8301,-2.366,0;-1.5,-2.5981,0;2.9641,-1.866,0;-2,-3.4641,0;-.866,3.2321,0;5.8301,1.0981,0;-.5,.866,0;3.8301,-.634,0;1,0,0;-1.7321,1.7321,0;4.3301,1.9641,0;5.3301,-1.5,0;6.4282,-4.866,0;-3.4641,3.7321,0;6.3301,3.6961,0;.2321,-2.5981,0;7.2942,-3.366,0;-2.5981,5.2321,0;7.8301,2.8301,0;-.634,-4.0981,0;1.7321,.7321,0;2.5981,1.232,0;-.933,-.616,0;-.067,-1.116,0;5.3122,-3.799,0;5.8122,-2.933,0;-1.9821,3.299,0;-1.482,4.1651,0;5.8971,2.2141,0;6.7631,1.7141,0;-1.433,-1.4821,0;-.567,-1.9821,0;4.4462,-3.299,0;4.9462,-2.433,0;1.116,1.6651,0;.616,.799,0;3.2141,.299,0;3.7141,1.1651,0;.25,2.1651,0;4.7631,-.018,0;3.5801,-2.799,0;-1.933,-2.3481,0;3.2141,-1.433,0;2.7141,-2.299,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.433,3.4821,0;6.0801,.6651,0;-1,.866,0;3.3301,-.634,0;2.5311,-1.616,0;-2.25,-3.8971,0;

Duplicates ChEBI180597_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180597_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180597_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180597_p7.sdf

Formula	C₂₀H₃₀N₆O₁₂S₂
MW	610.61
InChIKey	JRBLIKMXDVZVGD-VDQJOGCNNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	29
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	18
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-8.61
logP	-3.7468
PSA	371.48
MR	140.46
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-592.68078
PM7_Total_Energy_ev	-7881.90208
PM7_Electronic_Energy_ev	-75125.33393
PM7_Dipole_Debye	7.75422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.606
PM7_LUMO_Energy_ev	1.994
PM7_COSMO_Area_square_ang	513.48
PM7_COSMO_Volue_cubic_ang	657.27
PM7_Electron_Affinity_ev	-1.994
PM7_Ionization_Energy_ev	4.606
PM7_Energy_Gap_ev	6.6
PM7_Global_Hardness_ev	3.3
PM7_Global_Softness_ev	0.30303030303030304
PM7_Chemical_Potential_ev	-1.306
PM7_Electronigativity_ev	1.306
PM7_Back_Donation_Energy_ev	-0.825
PM7_Electrophilicity_ev	0.258429696969697
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-1-[[[(2~{R})-2-[[(2~{S})-2-azaniumyl-4-carboxylato-butanoyl]amino]-3-(carboxylatomethylamino)-3-oxo-propyl]disulfanyl]methyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CSSCC(C(=O)NCC(=O)[O-])NC(=O)C(CCC(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)[NH3+])CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)[NH3+]
InChI	1/C20H32N6O12S2/c21-9(2-4-14(28)29)17(34)26-12(19(36)24-6-16(32)33)8-40-39-7-11(18(35)23-5-15(30)31)25-13(27)3-1-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,35)(H,24,36)(H,25,27)(H,26,34)(H,28,29)(H,30,31)(H,32,33)(H,37,38)/p-2/fC20H30N6O12S2/h21-26H/q-2
InChI_3D	1S/C20H32N6O12S2/c21-9(2-4-14(28)29)17(34)26-12(19(36)24-6-16(32)33)8-40-39-7-11(18(35)23-5-15(30)31)25-13(27)3-1-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,35)(H,24,36)(H,25,27)(H,26,34)(H,28,29)(H,30,31)(H,32,33)(H,37,38)/p+2/t9-,10-,11-,12-/m0/s1
AuxInfo	1/1/N:13,14,9,10,11,12,15,16,19,20,17,18,1,5,6,7,4,2,3,8,21,22,23,24,25,26,27,31,35,32,36,33,37,30,28,29,34,38,39,40/E:(28,29)(30,31)(32,33)(37,38)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOOOOO-O-O-O-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s5;s6;s7;s9;s10;;;s2s15;s3s16;s4s14;s8s13;s19;s20;s2s11;s3s12;s1s17;s4s18;d1;d2;d3;d4;d5;d6;d7;d8;s5;s6;s7;s8;s15;s16s39;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s24;s25;s26;s21;s22;/rC:;-.866,2.2321,0;4.8301,1.0981,0;4.3301,-1.5,0;6.4282,-3.866,0;-2.5981,4.2321,0;6.8301,2.8301,0;-.634,-3.0981,0;-.5,-.866,0;5.5622,-3.366,0;-1.7321,3.7321,0;6.3301,1.9641,0;-1,-1.7321,0;4.6962,-2.866,0;.866,1.2321,0;3.4641,.732,0;0,1.7321,0;4.3301,.232,0;3.8301,-2.366,0;-1.5,-2.5981,0;2.9641,-1.866,0;-2,-3.4641,0;-.866,3.2321,0;5.8301,1.0981,0;-.5,.866,0;3.8301,-.634,0;1,0,0;-1.7321,1.7321,0;4.3301,1.9641,0;5.3301,-1.5,0;6.4282,-4.866,0;-3.4641,3.7321,0;6.3301,3.6961,0;.2321,-2.5981,0;7.2942,-3.366,0;-2.5981,5.2321,0;7.8301,2.8301,0;-.634,-4.0981,0;1.7321,.7321,0;2.5981,1.232,0;-.933,-.616,0;-.067,-1.116,0;5.3122,-3.799,0;5.8122,-2.933,0;-1.9821,3.299,0;-1.482,4.1651,0;5.8971,2.2141,0;6.7631,1.7141,0;-1.433,-1.4821,0;-.567,-1.9821,0;4.4462,-3.299,0;4.9462,-2.433,0;1.116,1.6651,0;.616,.799,0;3.2141,.299,0;3.7141,1.1651,0;.25,2.1651,0;4.7631,-.018,0;3.5801,-2.799,0;-1.933,-2.3481,0;3.2141,-1.433,0;2.7141,-2.299,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.433,3.4821,0;6.0801,.6651,0;-1,.866,0;3.3301,-.634,0;2.5311,-1.616,0;-2.25,-3.8971,0;
Duplicates	ChEBI180597_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180597_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180597_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180597_p7.sdf