CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183115_s0_p0 (97971)

Formula C₁₈H₃₁N₇O₈S

MW 505.55

InChIKey DMRUJUFCPVHHKP-PPLLDHOZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 15

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -7.99

logP -0.404

PSA 305.19

MR 118.437

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -381.80889

PM7_Total_Energy_ev -6475.63741

PM7_Electronic_Energy_ev -61426.95253

PM7_Dipole_Debye 7.63167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.449

PM7_LUMO_Energy_ev 0.212

PM7_COSMO_Area_square_ang 459.2

PM7_COSMO_Volue_cubic_ang 599.59

PM7_Electron_Affinity_ev -0.212

PM7_Ionization_Energy_ev 8.449

PM7_Energy_Gap_ev 8.661

PM7_Global_Hardness_ev 4.3305

PM7_Global_Softness_ev 0.23092021706500404

PM7_Chemical_Potential_ev -4.1185

PM7_Electronigativity_ev 4.1185

PM7_Back_Donation_Energy_ev -1.082625

PM7_Electrophilicity_ev 1.9584392391178849

OPENEYE_Name (2~{S})-5-amino-2-[[(2~{S})-4-amino-2-[[(2~{R})-2-[[(2~{S})-2,4-diamino-4-oxo-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoyl]amino]-5-oxo-pentanoic acid

SMILES C(=O)(CCC(C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)NC(=O)C(CC(=O)N)N)N

Canonical_SMILES CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CC(=O)N)NC(=O)[C@H](CC(=O)N)N

InChI 1/C18H31N7O8S/c1-34-5-4-9(23-15(29)8(19)6-13(21)27)16(30)25-11(7-14(22)28)17(31)24-10(18(32)33)2-3-12(20)26/h8-11H,2-7,19H2,1H3,(H2,20,26)(H2,21,27)(H2,22,28)(H,23,29)(H,24,31)(H,25,30)(H,32,33)/f/h23-25,32H,20-22H2

InChI_3D 1S/C18H31N7O8S/c1-34-5-4-9(23-15(29)8(19)6-13(21)27)16(30)25-11(7-14(22)28)17(31)24-10(18(32)33)2-3-12(20)26/h8-11H,2-7,19H2,1H3,(H2,20,26)(H2,21,27)(H2,22,28)(H,23,29)(H,24,31)(H,25,30)(H,32,33)/t8-,9+,10-,11-/m0/s1

AuxInfo 1/1/N:8,12,9,13,14,10,11,15,16,18,17,1,2,3,4,5,6,7,22,19,20,21,23,25,24,26,27,28,29,30,31,32,33,34/E:(32,33)/F:8,12,9,13,14,10,11,15,16,18,17,1,2,3,4,5,6,7,22,19,20,21,23,25,24,26,27,28,29,30,31,33,32,34/rA:65cCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s9;;s13;s4s10;s5s13;s6s11;s7s12;s1;s2;s3;s15;s4s16;s5s17;s6s18;d1;d2;d3;d4;d5;d6;d7;s7;s8s14;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s33;/rC:;-3.2679,-10.6603,0;1.9641,-5.5981,0;-1.7679,-8.0622,0;.2321,-6.3301,0;-.634,-4.0981,0;-2.366,-2.0981,0;3.1962,-9.1962,0;-.5,-.866,0;-2.7679,-9.7942,0;1.0981,-5.0981,0;-1,-1.7321,0;.5981,-7.6962,0;1.4641,-8.1962,0;-2.2679,-8.9282,0;-.2679,-7.1962,0;.2321,-4.5981,0;-1.5,-2.5981,0;-.5,.866,0;-4.2679,-10.6603,0;2.8301,-5.0981,0;-3.134,-8.4282,0;-.7679,-8.0622,0;-.2679,-5.4641,0;-.634,-3.0981,0;1,0,0;-2.7679,-11.5263,0;1.9641,-6.5981,0;-2.2679,-7.1962,0;1.2321,-6.3301,0;-1.5,-4.5981,0;-3.2321,-2.5981,0;-2.366,-1.0981,0;2.3301,-8.6962,0;3.4462,-8.7631,0;2.9462,-9.6292,0;3.6292,-9.4462,0;-.933,-.616,0;-.067,-1.116,0;-2.3349,-10.0442,0;-3.201,-9.5442,0;1.3481,-4.6651,0;.8481,-5.5311,0;-1.433,-1.4821,0;-.567,-1.9821,0;.3481,-8.1292,0;.8481,-7.2631,0;1.7141,-7.7631,0;1.2141,-8.6292,0;-1.8349,-9.1782,0;-.701,-6.9462,0;.4821,-4.1651,0;-1.75,-3.0311,0;-.25,1.299,0;-1,.866,0;-4.5179,-10.2272,0;-4.5179,-11.0933,0;3.2631,-5.3481,0;2.8301,-4.5981,0;-3.134,-7.9282,0;-3.567,-8.6782,0;-.5179,-8.4952,0;-.7679,-5.4641,0;-.201,-2.8481,0;-2.799,-.8481,0;

Duplicates ChEBI183115_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183115_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183115_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183115_s0_p0.sdf

Formula	C₁₈H₃₁N₇O₈S
MW	505.55
InChIKey	DMRUJUFCPVHHKP-PPLLDHOZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	15
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-7.99
logP	-0.404
PSA	305.19
MR	118.437
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-381.80889
PM7_Total_Energy_ev	-6475.63741
PM7_Electronic_Energy_ev	-61426.95253
PM7_Dipole_Debye	7.63167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.449
PM7_LUMO_Energy_ev	0.212
PM7_COSMO_Area_square_ang	459.2
PM7_COSMO_Volue_cubic_ang	599.59
PM7_Electron_Affinity_ev	-0.212
PM7_Ionization_Energy_ev	8.449
PM7_Energy_Gap_ev	8.661
PM7_Global_Hardness_ev	4.3305
PM7_Global_Softness_ev	0.23092021706500404
PM7_Chemical_Potential_ev	-4.1185
PM7_Electronigativity_ev	4.1185
PM7_Back_Donation_Energy_ev	-1.082625
PM7_Electrophilicity_ev	1.9584392391178849
OPENEYE_Name	(2~{S})-5-amino-2-[[(2~{S})-4-amino-2-[[(2~{R})-2-[[(2~{S})-2,4-diamino-4-oxo-butanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-4-oxo-butanoyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CCSC)NC(=O)C(CC(=O)N)N)N
Canonical_SMILES	CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CC(=O)N)NC(=O)[C@H](CC(=O)N)N
InChI	1/C18H31N7O8S/c1-34-5-4-9(23-15(29)8(19)6-13(21)27)16(30)25-11(7-14(22)28)17(31)24-10(18(32)33)2-3-12(20)26/h8-11H,2-7,19H2,1H3,(H2,20,26)(H2,21,27)(H2,22,28)(H,23,29)(H,24,31)(H,25,30)(H,32,33)/f/h23-25,32H,20-22H2
InChI_3D	1S/C18H31N7O8S/c1-34-5-4-9(23-15(29)8(19)6-13(21)27)16(30)25-11(7-14(22)28)17(31)24-10(18(32)33)2-3-12(20)26/h8-11H,2-7,19H2,1H3,(H2,20,26)(H2,21,27)(H2,22,28)(H,23,29)(H,24,31)(H,25,30)(H,32,33)/t8-,9+,10-,11-/m0/s1
AuxInfo	1/1/N:8,12,9,13,14,10,11,15,16,18,17,1,2,3,4,5,6,7,22,19,20,21,23,25,24,26,27,28,29,30,31,32,33,34/E:(32,33)/F:8,12,9,13,14,10,11,15,16,18,17,1,2,3,4,5,6,7,22,19,20,21,23,25,24,26,27,28,29,30,31,33,32,34/rA:65cCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s9;;s13;s4s10;s5s13;s6s11;s7s12;s1;s2;s3;s15;s4s16;s5s17;s6s18;d1;d2;d3;d4;d5;d6;d7;s7;s8s14;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s33;/rC:;-3.2679,-10.6603,0;1.9641,-5.5981,0;-1.7679,-8.0622,0;.2321,-6.3301,0;-.634,-4.0981,0;-2.366,-2.0981,0;3.1962,-9.1962,0;-.5,-.866,0;-2.7679,-9.7942,0;1.0981,-5.0981,0;-1,-1.7321,0;.5981,-7.6962,0;1.4641,-8.1962,0;-2.2679,-8.9282,0;-.2679,-7.1962,0;.2321,-4.5981,0;-1.5,-2.5981,0;-.5,.866,0;-4.2679,-10.6603,0;2.8301,-5.0981,0;-3.134,-8.4282,0;-.7679,-8.0622,0;-.2679,-5.4641,0;-.634,-3.0981,0;1,0,0;-2.7679,-11.5263,0;1.9641,-6.5981,0;-2.2679,-7.1962,0;1.2321,-6.3301,0;-1.5,-4.5981,0;-3.2321,-2.5981,0;-2.366,-1.0981,0;2.3301,-8.6962,0;3.4462,-8.7631,0;2.9462,-9.6292,0;3.6292,-9.4462,0;-.933,-.616,0;-.067,-1.116,0;-2.3349,-10.0442,0;-3.201,-9.5442,0;1.3481,-4.6651,0;.8481,-5.5311,0;-1.433,-1.4821,0;-.567,-1.9821,0;.3481,-8.1292,0;.8481,-7.2631,0;1.7141,-7.7631,0;1.2141,-8.6292,0;-1.8349,-9.1782,0;-.701,-6.9462,0;.4821,-4.1651,0;-1.75,-3.0311,0;-.25,1.299,0;-1,.866,0;-4.5179,-10.2272,0;-4.5179,-11.0933,0;3.2631,-5.3481,0;2.8301,-4.5981,0;-3.134,-7.9282,0;-3.567,-8.6782,0;-.5179,-8.4952,0;-.7679,-5.4641,0;-.201,-2.8481,0;-2.799,-.8481,0;
Duplicates	ChEBI183115_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183115_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183115_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183115_s0_p0.sdf