CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103372_p7 (3479)

Formula C₂₈H₃₉N₅O₈S

MW 605.71

InChIKey COAVTIPZXQNASC-YTFCTXEDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 83

Rotat_Bonds 22

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -2.07

logP 1.5682

PSA 227.02

MR 156.531

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -314.22102

PM7_Total_Energy_ev -7436.9099

PM7_Electronic_Energy_ev -79859.53217

PM7_Dipole_Debye 5.22075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.612

PM7_LUMO_Energy_ev -0.469

PM7_COSMO_Area_square_ang 537.31

PM7_COSMO_Volue_cubic_ang 718.1

PM7_Electron_Affinity_ev 0.469

PM7_Ionization_Energy_ev 9.612

PM7_Energy_Gap_ev 9.143

PM7_Global_Hardness_ev 4.5715

PM7_Global_Softness_ev 0.21874658208465492

PM7_Chemical_Potential_ev -5.0405

PM7_Electronigativity_ev 5.0405

PM7_Back_Donation_Energy_ev -1.142875

PM7_Electrophilicity_ev 2.7788078584709615

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[2-[2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]ethylsulfonylamino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoate

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)[O-])CC(C)C)NC(=O)CNS(=O)(=O)CCNC(=O)C(Cc2ccc(cc2)O)[NH3+]

Canonical_SMILES Oc1ccc(cc1)C[C@@H](C(=O)NCCS(=O)(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccccc1)[NH3+]

InChI 1/C28H39N5O8S/c1-18(2)14-24(28(38)39)33-27(37)23(16-19-6-4-3-5-7-19)32-25(35)17-31-42(40,41)13-12-30-26(36)22(29)15-20-8-10-21(34)11-9-20/h3-11,18,22-24,31,34H,12-17,29H2,1-2H3,(H,30,36)(H,32,35)(H,33,37)(H,38,39)/f/h29-30,32-33H

InChI_3D 1S/C28H39N5O8S/c1-18(2)14-24(28(38)39)33-27(37)23(16-19-6-4-3-5-7-19)32-25(35)17-31-42(40,41)13-12-30-26(36)22(29)15-20-8-10-21(34)11-9-20/h3-11,18,22-24,31,34H,12-17,29H2,1-2H3,(H,30,36)(H,32,35)(H,33,37)(H,38,39)/p+1/t22-,23-,24-/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,9,23,24,22,20,19,21,28,10,11,12,25,26,27,13,14,15,16,29,30,33,31,32,40,34,35,36,37,41,38,39,42/E:(1,2)(4,5)(6,7)(8,9)(10,11)(38,39)(40,41)/F:m/E:m/CRV:42.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s10;s11;s13;;;s23;s14s20;s15s19;s16s22;s17s18s22;s25;s14s23;s13s26;s15s27;s21;d13;d14;d15;d16;;;s12;s16;s24s33d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s30;s31;s32;s33;s40;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.9033,10.5701,0;3.7708,12.0726,0;2.0328,11.0727,0;2.9003,12.5752,0;0,2.0104,0;3.7679,11.0726,0;2.0269,12.0778,0;1.5,4.8764,0;5,9.2066,0;0,5.0104,0;-.866,7.5104,0;-2.866,5.5104,0;-3.866,6.5104,0;0,3.0104,0;4.634,10.5726,0;2.5,4.8764,0;-1.866,6.5104,0;5,7.4745,0;4.5,6.6085,0;5.5,10.0726,0;0,4.0104,0;-.866,6.5104,0;-2.866,6.5104,0;6.366,9.5726,0;5.5,8.3405,0;1,4.0104,0;-.866,5.5104,0;3.5,4.8764,0;1,5.7425,0;4,9.2066,0;.866,5.5104,0;0,8.0104,0;4.866,5.2425,0;3.134,6.2425,0;1.1609,12.5778,0;-1.7321,8.0104,0;4,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9041,10.0701,0;4.2042,12.322,0;1.6005,10.8214,0;2.9018,13.0752,0;-2.366,5.5104,0;-3.366,5.5104,0;-2.866,5.0104,0;-3.866,6.0104,0;-3.866,7.0104,0;-4.366,6.5104,0;-.5,3.0104,0;.5,3.0104,0;4.884,11.0056,0;4.384,10.1396,0;2.5,5.3764,0;2.5,4.3764,0;-1.866,6.0104,0;-1.866,7.0104,0;4.567,7.7245,0;5.433,7.2245,0;4.933,6.3585,0;4.067,6.8585,0;5.75,10.5056,0;-.5,4.0104,0;-.366,6.5104,0;-2.866,7.0104,0;6.616,10.0056,0;6.116,9.1396,0;6,8.3405,0;1.25,3.5774,0;-1.299,5.2604,0;3.75,4.4434,0;.7278,12.3278,0;6.799,9.3226,0;

Duplicates CHEMBL103372_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103372_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103372_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103372_p7.sdf

Formula	C₂₈H₃₉N₅O₈S
MW	605.71
InChIKey	COAVTIPZXQNASC-YTFCTXEDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	83
Rotat_Bonds	22
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-2.07
logP	1.5682
PSA	227.02
MR	156.531
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-314.22102
PM7_Total_Energy_ev	-7436.9099
PM7_Electronic_Energy_ev	-79859.53217
PM7_Dipole_Debye	5.22075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.612
PM7_LUMO_Energy_ev	-0.469
PM7_COSMO_Area_square_ang	537.31
PM7_COSMO_Volue_cubic_ang	718.1
PM7_Electron_Affinity_ev	0.469
PM7_Ionization_Energy_ev	9.612
PM7_Energy_Gap_ev	9.143
PM7_Global_Hardness_ev	4.5715
PM7_Global_Softness_ev	0.21874658208465492
PM7_Chemical_Potential_ev	-5.0405
PM7_Electronigativity_ev	5.0405
PM7_Back_Donation_Energy_ev	-1.142875
PM7_Electrophilicity_ev	2.7788078584709615
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[2-[2-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]ethylsulfonylamino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoate
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)[O-])CC(C)C)NC(=O)CNS(=O)(=O)CCNC(=O)C(Cc2ccc(cc2)O)[NH3+]
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](C(=O)NCCS(=O)(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccccc1)[NH3+]
InChI	1/C28H39N5O8S/c1-18(2)14-24(28(38)39)33-27(37)23(16-19-6-4-3-5-7-19)32-25(35)17-31-42(40,41)13-12-30-26(36)22(29)15-20-8-10-21(34)11-9-20/h3-11,18,22-24,31,34H,12-17,29H2,1-2H3,(H,30,36)(H,32,35)(H,33,37)(H,38,39)/f/h29-30,32-33H
InChI_3D	1S/C28H39N5O8S/c1-18(2)14-24(28(38)39)33-27(37)23(16-19-6-4-3-5-7-19)32-25(35)17-31-42(40,41)13-12-30-26(36)22(29)15-20-8-10-21(34)11-9-20/h3-11,18,22-24,31,34H,12-17,29H2,1-2H3,(H,30,36)(H,32,35)(H,33,37)(H,38,39)/p+1/t22-,23-,24-/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,9,23,24,22,20,19,21,28,10,11,12,25,26,27,13,14,15,16,29,30,33,31,32,40,34,35,36,37,41,38,39,42/E:(1,2)(4,5)(6,7)(8,9)(10,11)(38,39)(40,41)/F:m/E:m/CRV:42.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s10;s11;s13;;;s23;s14s20;s15s19;s16s22;s17s18s22;s25;s14s23;s13s26;s15s27;s21;d13;d14;d15;d16;;;s12;s16;s24s33d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s30;s31;s32;s33;s40;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.9033,10.5701,0;3.7708,12.0726,0;2.0328,11.0727,0;2.9003,12.5752,0;0,2.0104,0;3.7679,11.0726,0;2.0269,12.0778,0;1.5,4.8764,0;5,9.2066,0;0,5.0104,0;-.866,7.5104,0;-2.866,5.5104,0;-3.866,6.5104,0;0,3.0104,0;4.634,10.5726,0;2.5,4.8764,0;-1.866,6.5104,0;5,7.4745,0;4.5,6.6085,0;5.5,10.0726,0;0,4.0104,0;-.866,6.5104,0;-2.866,6.5104,0;6.366,9.5726,0;5.5,8.3405,0;1,4.0104,0;-.866,5.5104,0;3.5,4.8764,0;1,5.7425,0;4,9.2066,0;.866,5.5104,0;0,8.0104,0;4.866,5.2425,0;3.134,6.2425,0;1.1609,12.5778,0;-1.7321,8.0104,0;4,5.7425,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9041,10.0701,0;4.2042,12.322,0;1.6005,10.8214,0;2.9018,13.0752,0;-2.366,5.5104,0;-3.366,5.5104,0;-2.866,5.0104,0;-3.866,6.0104,0;-3.866,7.0104,0;-4.366,6.5104,0;-.5,3.0104,0;.5,3.0104,0;4.884,11.0056,0;4.384,10.1396,0;2.5,5.3764,0;2.5,4.3764,0;-1.866,6.0104,0;-1.866,7.0104,0;4.567,7.7245,0;5.433,7.2245,0;4.933,6.3585,0;4.067,6.8585,0;5.75,10.5056,0;-.5,4.0104,0;-.366,6.5104,0;-2.866,7.0104,0;6.616,10.0056,0;6.116,9.1396,0;6,8.3405,0;1.25,3.5774,0;-1.299,5.2604,0;3.75,4.4434,0;.7278,12.3278,0;6.799,9.3226,0;
Duplicates	CHEMBL103372_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103372_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103372_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103372_p7.sdf