CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180597_p0 (96396)

Formula C₂₀H₃₂N₆O₁₂S₂

MW 612.63

InChIKey JRBLIKMXDVZVGD-SMOZDGMFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 71

Rotat_Bonds 29

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 18

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -11.45

logP -0.9126

PSA 368.24

MR 137.945

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -533.76678

PM7_Total_Energy_ev -7906.28471

PM7_Electronic_Energy_ev -75769.87777

PM7_Dipole_Debye 5.90772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.969

PM7_LUMO_Energy_ev -0.974

PM7_COSMO_Area_square_ang 529.28

PM7_COSMO_Volue_cubic_ang 686.9

PM7_Electron_Affinity_ev 0.974

PM7_Ionization_Energy_ev 8.969

PM7_Energy_Gap_ev 7.995

PM7_Global_Hardness_ev 3.9975

PM7_Global_Softness_ev 0.2501563477173233

PM7_Chemical_Potential_ev -4.9715

PM7_Electronigativity_ev 4.9715

PM7_Back_Donation_Energy_ev -0.999375

PM7_Electrophilicity_ev 3.09140866166354

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-1-[[[(2~{R})-2-[[(2~{S})-2-amino-4-carboxy-butanoyl]amino]-3-(carboxymethylamino)-3-oxo-propyl]disulfanyl]methyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSSCC(C(=O)NCC(=O)O)NC(=O)C(CCC(=O)O)N

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

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)/f/h23-26,28,30,32,37H

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)/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:13,14,9,10,11,12,15,16,19,20,17,18,1,5,6,7,4,2,3,8,21,22,23,24,25,26,27,35,31,36,32,37,33,30,28,29,38,34,39,40/rA:72cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36;s37;s38;/rC:;-.866,2.2321,0;5.1962,-.268,0;4.3301,1.9641,0;6.3301,5.4282,0;-2.5981,4.2321,0;6.9282,-2.268,0;-.634,-3.0981,0;-.5,-.866,0;5.8301,4.5622,0;-1.7321,3.7321,0;6.0622,-1.768,0;-1,-1.7321,0;5.3301,3.6962,0;.866,1.2321,0;3.4641,.732,0;0,1.7321,0;4.3301,.232,0;4.8301,2.8301,0;-1.5,-2.5981,0;3.9641,3.3301,0;-2,-3.4641,0;-.866,3.2321,0;5.1962,-1.268,0;-.5,.866,0;4.8301,1.0981,0;1,0,0;-1.7321,1.7321,0;6.0622,.232,0;3.3301,1.9641,0;7.3301,5.4282,0;-3.4641,3.7321,0;7.7942,-1.768,0;-.634,-4.0981,0;5.8301,6.2942,0;-2.5981,5.2321,0;6.9282,-3.268,0;.2321,-2.5981,0;1.7321,.7321,0;2.5981,1.232,0;-.067,-1.116,0;-.933,-.616,0;6.2631,4.3122,0;5.3971,4.8122,0;-1.9821,3.299,0;-1.482,4.1651,0;6.3122,-1.3349,0;5.8122,-2.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;5.7631,3.4462,0;4.8971,3.9462,0;1.116,1.6651,0;.616,.799,0;3.2141,.299,0;3.7141,1.1651,0;.25,2.1651,0;4.0801,-.201,0;5.2631,2.5801,0;-1.933,-2.3481,0;3.9641,3.8301,0;3.5311,3.0801,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.433,3.4821,0;4.7631,-1.518,0;-1,.866,0;5.3301,1.0981,0;6.0801,6.7272,0;-3.0311,5.4821,0;7.3612,-3.518,0;.6651,-2.8481,0;

Duplicates ChEBI180597_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180597_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180597_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180597_p0.sdf

Formula	C₂₀H₃₂N₆O₁₂S₂
MW	612.63
InChIKey	JRBLIKMXDVZVGD-SMOZDGMFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	71
Rotat_Bonds	29
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	18
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-11.45
logP	-0.9126
PSA	368.24
MR	137.945
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-533.76678
PM7_Total_Energy_ev	-7906.28471
PM7_Electronic_Energy_ev	-75769.87777
PM7_Dipole_Debye	5.90772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.969
PM7_LUMO_Energy_ev	-0.974
PM7_COSMO_Area_square_ang	529.28
PM7_COSMO_Volue_cubic_ang	686.9
PM7_Electron_Affinity_ev	0.974
PM7_Ionization_Energy_ev	8.969
PM7_Energy_Gap_ev	7.995
PM7_Global_Hardness_ev	3.9975
PM7_Global_Softness_ev	0.2501563477173233
PM7_Chemical_Potential_ev	-4.9715
PM7_Electronigativity_ev	4.9715
PM7_Back_Donation_Energy_ev	-0.999375
PM7_Electrophilicity_ev	3.09140866166354
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-1-[[[(2~{R})-2-[[(2~{S})-2-amino-4-carboxy-butanoyl]amino]-3-(carboxymethylamino)-3-oxo-propyl]disulfanyl]methyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)NCC(=O)O)CSSCC(C(=O)NCC(=O)O)NC(=O)C(CCC(=O)O)N
Canonical_SMILES	OC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)N
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)/f/h23-26,28,30,32,37H
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)/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:13,14,9,10,11,12,15,16,19,20,17,18,1,5,6,7,4,2,3,8,21,22,23,24,25,26,27,35,31,36,32,37,33,30,28,29,38,34,39,40/rA:72cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36;s37;s38;/rC:;-.866,2.2321,0;5.1962,-.268,0;4.3301,1.9641,0;6.3301,5.4282,0;-2.5981,4.2321,0;6.9282,-2.268,0;-.634,-3.0981,0;-.5,-.866,0;5.8301,4.5622,0;-1.7321,3.7321,0;6.0622,-1.768,0;-1,-1.7321,0;5.3301,3.6962,0;.866,1.2321,0;3.4641,.732,0;0,1.7321,0;4.3301,.232,0;4.8301,2.8301,0;-1.5,-2.5981,0;3.9641,3.3301,0;-2,-3.4641,0;-.866,3.2321,0;5.1962,-1.268,0;-.5,.866,0;4.8301,1.0981,0;1,0,0;-1.7321,1.7321,0;6.0622,.232,0;3.3301,1.9641,0;7.3301,5.4282,0;-3.4641,3.7321,0;7.7942,-1.768,0;-.634,-4.0981,0;5.8301,6.2942,0;-2.5981,5.2321,0;6.9282,-3.268,0;.2321,-2.5981,0;1.7321,.7321,0;2.5981,1.232,0;-.067,-1.116,0;-.933,-.616,0;6.2631,4.3122,0;5.3971,4.8122,0;-1.9821,3.299,0;-1.482,4.1651,0;6.3122,-1.3349,0;5.8122,-2.201,0;-.567,-1.9821,0;-1.433,-1.4821,0;5.7631,3.4462,0;4.8971,3.9462,0;1.116,1.6651,0;.616,.799,0;3.2141,.299,0;3.7141,1.1651,0;.25,2.1651,0;4.0801,-.201,0;5.2631,2.5801,0;-1.933,-2.3481,0;3.9641,3.8301,0;3.5311,3.0801,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-.433,3.4821,0;4.7631,-1.518,0;-1,.866,0;5.3301,1.0981,0;6.0801,6.7272,0;-3.0311,5.4821,0;7.3612,-3.518,0;.6651,-2.8481,0;
Duplicates	ChEBI180597_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180597_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180597_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180597_p0.sdf