CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103372_p0 (3478)

Formula C₂₈H₃₉N₅O₈S

MW 605.71

InChIKey COAVTIPZXQNASC-RRJVRJHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 82

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 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -2.79

logP 2.9853

PSA 225.4

MR 155.273

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -324.95235

PM7_Total_Energy_ev -7437.47591

PM7_Electronic_Energy_ev -79779.57091

PM7_Dipole_Debye 7.2467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.251

PM7_LUMO_Energy_ev -0.126

PM7_COSMO_Area_square_ang 534.98

PM7_COSMO_Volue_cubic_ang 737.86

PM7_Electron_Affinity_ev 0.126

PM7_Ionization_Energy_ev 9.251

PM7_Energy_Gap_ev 9.125

PM7_Global_Hardness_ev 4.5625

PM7_Global_Softness_ev 0.2191780821917808

PM7_Chemical_Potential_ev -4.6885

PM7_Electronigativity_ev 4.6885

PM7_Back_Donation_Energy_ev -1.140625

PM7_Electrophilicity_ev 2.4089898356164383

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

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)O)CC(C)C)NC(=O)CNS(=O)(=O)CCNC(=O)C(Cc2ccc(cc2)O)N

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)N

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/h30,32-33,38H

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)/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:17,18,1,2,3,4,5,6,7,8,9,23,24,22,20,19,21,28,10,11,12,25,26,27,13,14,15,16,29,30,33,31,32,40,34,35,36,41,37,38,39,42/E:(1,2)(4,5)(6,7)(8,9)(10,11)(40,41)/CRV:42.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.9975,-2.9164,0;-7.5,-2.0489,0;-6.5001,-3.7869,0;-8.0026,-2.9194,0;0,2.0104,0;-6.5,-2.0518,0;-7.5052,-3.7928,0;-1.5,4.8764,0;-5,.5463,0;1,4.0104,0;3.5,4.8764,0;1.5,6.8764,0;2.5,7.8764,0;0,3.0104,0;-6,-1.1858,0;-2.5,4.8764,0;2.5,5.8764,0;-5,2.2783,0;-4.5,3.1444,0;-5.5,-.3197,0;0,4.0104,0;2.5,4.8764,0;2.5,6.8764,0;-4.634,-.8197,0;-5.5,1.4123,0;-1,4.0104,0;1.5,4.8764,0;-3.5,4.8764,0;-1,5.7425,0;-4,.5463,0;1.5,3.1444,0;4,4.0104,0;-3.134,3.5104,0;-4.866,4.5104,0;-8.0052,-4.6589,0;4,5.7425,0;-4,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.4975,-2.9156,0;-7.7494,-1.6155,0;-6.2488,-4.2192,0;-8.5026,-2.9179,0;1.5,6.3764,0;1.5,7.3764,0;1,6.8764,0;2,7.8764,0;3,7.8764,0;2.5,8.3764,0;.5,3.0104,0;-.5,3.0104,0;-6.433,-.9358,0;-5.567,-1.4358,0;-2.5,4.3764,0;-2.5,5.3764,0;2,5.8764,0;3,5.8764,0;-4.567,2.0283,0;-5.433,2.5283,0;-4.067,2.8944,0;-4.933,3.3944,0;-5.933,-.0697,0;0,4.5104,0;2.5,4.3764,0;3,6.8764,0;-4.201,-.5697,0;-4.634,-1.3197,0;-6,1.4123,0;-1.25,3.5774,0;1.25,5.3094,0;-3.75,5.3094,0;-7.7552,-5.0919,0;4.5,5.7425,0;

Duplicates CHEMBL103372_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103372_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103372_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103372_p0.sdf

Formula	C₂₈H₃₉N₅O₈S
MW	605.71
InChIKey	COAVTIPZXQNASC-RRJVRJHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	82
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	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-2.79
logP	2.9853
PSA	225.4
MR	155.273
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-324.95235
PM7_Total_Energy_ev	-7437.47591
PM7_Electronic_Energy_ev	-79779.57091
PM7_Dipole_Debye	7.2467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.251
PM7_LUMO_Energy_ev	-0.126
PM7_COSMO_Area_square_ang	534.98
PM7_COSMO_Volue_cubic_ang	737.86
PM7_Electron_Affinity_ev	0.126
PM7_Ionization_Energy_ev	9.251
PM7_Energy_Gap_ev	9.125
PM7_Global_Hardness_ev	4.5625
PM7_Global_Softness_ev	0.2191780821917808
PM7_Chemical_Potential_ev	-4.6885
PM7_Electronigativity_ev	4.6885
PM7_Back_Donation_Energy_ev	-1.140625
PM7_Electrophilicity_ev	2.4089898356164383
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[2-[2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]ethylsulfonylamino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)O)CC(C)C)NC(=O)CNS(=O)(=O)CCNC(=O)C(Cc2ccc(cc2)O)N
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)N
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/h30,32-33,38H
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)/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:17,18,1,2,3,4,5,6,7,8,9,23,24,22,20,19,21,28,10,11,12,25,26,27,13,14,15,16,29,30,33,31,32,40,34,35,36,41,37,38,39,42/E:(1,2)(4,5)(6,7)(8,9)(10,11)(40,41)/CRV:42.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.9975,-2.9164,0;-7.5,-2.0489,0;-6.5001,-3.7869,0;-8.0026,-2.9194,0;0,2.0104,0;-6.5,-2.0518,0;-7.5052,-3.7928,0;-1.5,4.8764,0;-5,.5463,0;1,4.0104,0;3.5,4.8764,0;1.5,6.8764,0;2.5,7.8764,0;0,3.0104,0;-6,-1.1858,0;-2.5,4.8764,0;2.5,5.8764,0;-5,2.2783,0;-4.5,3.1444,0;-5.5,-.3197,0;0,4.0104,0;2.5,4.8764,0;2.5,6.8764,0;-4.634,-.8197,0;-5.5,1.4123,0;-1,4.0104,0;1.5,4.8764,0;-3.5,4.8764,0;-1,5.7425,0;-4,.5463,0;1.5,3.1444,0;4,4.0104,0;-3.134,3.5104,0;-4.866,4.5104,0;-8.0052,-4.6589,0;4,5.7425,0;-4,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.4975,-2.9156,0;-7.7494,-1.6155,0;-6.2488,-4.2192,0;-8.5026,-2.9179,0;1.5,6.3764,0;1.5,7.3764,0;1,6.8764,0;2,7.8764,0;3,7.8764,0;2.5,8.3764,0;.5,3.0104,0;-.5,3.0104,0;-6.433,-.9358,0;-5.567,-1.4358,0;-2.5,4.3764,0;-2.5,5.3764,0;2,5.8764,0;3,5.8764,0;-4.567,2.0283,0;-5.433,2.5283,0;-4.067,2.8944,0;-4.933,3.3944,0;-5.933,-.0697,0;0,4.5104,0;2.5,4.3764,0;3,6.8764,0;-4.201,-.5697,0;-4.634,-1.3197,0;-6,1.4123,0;-1.25,3.5774,0;1.25,5.3094,0;-3.75,5.3094,0;-7.7552,-5.0919,0;4.5,5.7425,0;
Duplicates	CHEMBL103372_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103372_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103372_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103372_p0.sdf