CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189009_p0 (103284)

Formula C₁₉H₂₆N₄O₁₀S

MW 502.5

InChIKey QPUCCRKMCAEIND-IENQTWALNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 14

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -9.64

logP 0.2044

PSA 287.9

MR 116.786

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -421.8552

PM7_Total_Energy_ev -6561.22187

PM7_Electronic_Energy_ev -58238.82247

PM7_Dipole_Debye 3.13389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.926

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 436.6

PM7_COSMO_Volue_cubic_ang 571.33

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 8.926

PM7_Energy_Gap_ev 8.186

PM7_Global_Hardness_ev 4.093

PM7_Global_Softness_ev 0.2443195699975568

PM7_Chemical_Potential_ev -4.833

PM7_Electronigativity_ev 4.833

PM7_Back_Donation_Energy_ev -1.02325

PM7_Electrophilicity_ev 2.853394698265331

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-1-[[5-[(2~{S})-2-amino-2-carboxy-ethyl]-2,3-dihydroxy-phenyl]sulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1c(cc(c(c1O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CC(C(=O)O)N

Canonical_SMILES OC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)CSc1cc(C[C@@H](C(=O)O)N)cc(c1O)O

InChI 1/C19H26N4O10S/c20-9(18(30)31)1-2-14(25)23-11(17(29)22-6-15(26)27)7-34-13-5-8(3-10(21)19(32)33)4-12(24)16(13)28/h4-5,9-11,24,28H,1-3,6-7,20-21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)(H,32,33)/f/h22-23,26,30,32H

InChI_3D 1S/C19H26N4O10S/c20-9(18(30)31)1-2-14(25)23-11(17(29)22-6-15(26)27)7-34-13-5-8(3-10(21)19(32)33)4-12(24)16(13)28/h4-5,9-11,24,28H,1-3,6-7,20-21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)(H,32,33)/t9-,10-,11-/m0/s1

AuxInfo 1/1/N:15,13,12,1,2,14,16,3,19,18,17,4,6,7,9,5,8,11,10,21,20,22,23,29,24,26,31,30,25,28,33,27,32,34/E:(26,27)(30,31)(32,33)/F:15,13,12,1,2,14,16,3,19,18,17,4,6,7,9,5,8,11,10,21,20,22,23,29,24,31,26,30,25,33,28,32,27,34/rA:60cCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;;;;s3;s7;s9;s13;;s8s16;s10s12;s11s15;s18;s19;s8s14;s7s17;d7;d8;d9;d10;d11;s4;s5;s9;s10;s11;s6s16;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s29;s30;s31;s32;s33;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-.2321,4.8764,0;-2.5981,4.5104,0;-5.1962,5.0104,0;-2.0968,-1.3703,0;2.134,6.9745,0;-1.7328,-.0038,0;.2679,5.7425,0;-4.3301,4.5104,0;.7679,6.6085,0;-.866,3.5104,0;-1.7321,4.0104,0;-2.5981,-.505,0;1.2679,7.4745,0;-3.4634,-1.0063,0;1.7679,8.3405,0;-3.4641,4.0104,0;-1.2321,4.8764,0;.2679,4.0104,0;-2.5981,5.5104,0;-5.1962,6.0104,0;-2.5956,-2.2371,0;2.134,5.9745,0;1.7328,-.0038,0;1.735,2.0001,0;-6.0622,4.5104,0;-1.0968,-1.3689,0;3,7.4745,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;-.1651,5.9925,0;.701,5.4925,0;-4.0801,4.9434,0;-4.5801,4.0774,0;.3349,6.8585,0;1.201,6.3585,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-2.8487,-.0724,0;.8349,7.7245,0;-3.4627,-1.5063,0;-3.8968,-.7569,0;1.5179,8.7735,0;2.2679,8.3405,0;-3.4641,3.5104,0;-1.4821,5.3094,0;2.1662,.2456,0;1.7365,2.5001,0;-6.4952,4.7604,0;-.8462,-1.8015,0;3.433,7.2245,0;

Duplicates ChEBI189009_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189009_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189009_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189009_p0.sdf

Formula	C₁₉H₂₆N₄O₁₀S
MW	502.5
InChIKey	QPUCCRKMCAEIND-IENQTWALNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	14
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-9.64
logP	0.2044
PSA	287.9
MR	116.786
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-421.8552
PM7_Total_Energy_ev	-6561.22187
PM7_Electronic_Energy_ev	-58238.82247
PM7_Dipole_Debye	3.13389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.926
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	436.6
PM7_COSMO_Volue_cubic_ang	571.33
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	8.926
PM7_Energy_Gap_ev	8.186
PM7_Global_Hardness_ev	4.093
PM7_Global_Softness_ev	0.2443195699975568
PM7_Chemical_Potential_ev	-4.833
PM7_Electronigativity_ev	4.833
PM7_Back_Donation_Energy_ev	-1.02325
PM7_Electrophilicity_ev	2.853394698265331
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-1-[[5-[(2~{S})-2-amino-2-carboxy-ethyl]-2,3-dihydroxy-phenyl]sulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1c(cc(c(c1O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)CC(C(=O)O)N
Canonical_SMILES	OC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)O)N)CSc1cc(C[C@@H](C(=O)O)N)cc(c1O)O
InChI	1/C19H26N4O10S/c20-9(18(30)31)1-2-14(25)23-11(17(29)22-6-15(26)27)7-34-13-5-8(3-10(21)19(32)33)4-12(24)16(13)28/h4-5,9-11,24,28H,1-3,6-7,20-21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)(H,32,33)/f/h22-23,26,30,32H
InChI_3D	1S/C19H26N4O10S/c20-9(18(30)31)1-2-14(25)23-11(17(29)22-6-15(26)27)7-34-13-5-8(3-10(21)19(32)33)4-12(24)16(13)28/h4-5,9-11,24,28H,1-3,6-7,20-21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)(H,32,33)/t9-,10-,11-/m0/s1
AuxInfo	1/1/N:15,13,12,1,2,14,16,3,19,18,17,4,6,7,9,5,8,11,10,21,20,22,23,29,24,26,31,30,25,28,33,27,32,34/E:(26,27)(30,31)(32,33)/F:15,13,12,1,2,14,16,3,19,18,17,4,6,7,9,5,8,11,10,21,20,22,23,29,24,31,26,30,25,33,28,32,27,34/rA:60cCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d4;d2s5;;;;;;s3;s7;s9;s13;;s8s16;s10s12;s11s15;s18;s19;s8s14;s7s17;d7;d8;d9;d10;d11;s4;s5;s9;s10;s11;s6s16;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s29;s30;s31;s32;s33;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-.2321,4.8764,0;-2.5981,4.5104,0;-5.1962,5.0104,0;-2.0968,-1.3703,0;2.134,6.9745,0;-1.7328,-.0038,0;.2679,5.7425,0;-4.3301,4.5104,0;.7679,6.6085,0;-.866,3.5104,0;-1.7321,4.0104,0;-2.5981,-.505,0;1.2679,7.4745,0;-3.4634,-1.0063,0;1.7679,8.3405,0;-3.4641,4.0104,0;-1.2321,4.8764,0;.2679,4.0104,0;-2.5981,5.5104,0;-5.1962,6.0104,0;-2.5956,-2.2371,0;2.134,5.9745,0;1.7328,-.0038,0;1.735,2.0001,0;-6.0622,4.5104,0;-1.0968,-1.3689,0;3,7.4745,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.4822,-.4364,0;-1.9834,.4289,0;-.1651,5.9925,0;.701,5.4925,0;-4.0801,4.9434,0;-4.5801,4.0774,0;.3349,6.8585,0;1.201,6.3585,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;-2.8487,-.0724,0;.8349,7.7245,0;-3.4627,-1.5063,0;-3.8968,-.7569,0;1.5179,8.7735,0;2.2679,8.3405,0;-3.4641,3.5104,0;-1.4821,5.3094,0;2.1662,.2456,0;1.7365,2.5001,0;-6.4952,4.7604,0;-.8462,-1.8015,0;3.433,7.2245,0;
Duplicates	ChEBI189009_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189009_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189009_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189009_p0.sdf