CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102388_p0 (2537)

Formula C₂₈H₄₀N₆O₇S

MW 604.72

InChIKey VBYZTXVWNAFRJB-UCDOAVAPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 83

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.61

logP 3.0863

PSA 231.19

MR 156.409

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.56431

PM7_Total_Energy_ev -7341.99102

PM7_Electronic_Energy_ev -79751.63843

PM7_Dipole_Debye 5.46234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.14

PM7_LUMO_Energy_ev 0.017

PM7_COSMO_Area_square_ang 537.08

PM7_COSMO_Volue_cubic_ang 731.75

PM7_Electron_Affinity_ev -0.017

PM7_Ionization_Energy_ev 9.14

PM7_Energy_Gap_ev 9.157

PM7_Global_Hardness_ev 4.5785

PM7_Global_Softness_ev 0.21841214371519058

PM7_Chemical_Potential_ev -4.5615

PM7_Electronigativity_ev 4.5615

PM7_Back_Donation_Energy_ev -1.144625

PM7_Electrophilicity_ev 2.272281560554767

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[2-[[2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propyl]sulfonylamino]-4-methyl-pentanamide

SMILES c1ccc(cc1)CC(CS(=O)(=O)NC(C(=O)N)CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc2ccc(cc2)O)N

Canonical_SMILES CC(C[C@@H](C(=O)N)NS(=O)(=O)C[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N)C

InChI 1/C28H40N6O7S/c1-18(2)12-24(27(30)38)34-42(40,41)17-21(13-19-6-4-3-5-7-19)33-26(37)16-31-25(36)15-32-28(39)23(29)14-20-8-10-22(35)11-9-20/h3-11,18,21,23-24,34-35H,12-17,29H2,1-2H3,(H2,30,38)(H,31,36)(H,32,39)(H,33,37)/f/h31-33H,30H2

InChI_3D 1S/C28H40N6O7S/c1-18(2)12-24(27(30)38)34-42(40,41)17-21(13-19-6-4-3-5-7-19)33-26(37)16-31-25(36)15-32-28(39)23(29)14-20-8-10-22(35)11-9-20/h3-11,18,21,23-24,34-35H,12-17,29H2,1-2H3,(H2,30,38)(H,31,36)(H,32,39)(H,33,37)/t21-,23-,24-/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,9,23,20,19,21,22,24,27,10,11,28,12,26,25,13,14,15,16,30,29,31,32,33,34,41,35,36,37,38,39,40,42/E:(1,2)(4,5)(6,7)(8,9)(10,11)(40,41)/F:m/E:m/CRV:42.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s11;s10;s13;s14;;;s15s23;s16s19;s17s18s23;s20s24;s15;s26;s13s22;s16s21;s14s28;s25;d13;d14;d15;d16;;;s12;s24s34d39d40;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;s30;s31;s32;s33;s34;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-9.9975,7.476,0;-9.9975,5.741,0;-11.0027,7.476,0;-11.0027,5.741,0;0,2.0104,0;-9.5,6.6085,0;-11.5104,6.6085,0;-4,5.7425,0;-1.5,4.8764,0;1.7321,8.0104,0;-6.5,6.6085,0;-1,8.7425,0;-.634,10.1085,0;-8.5,6.6085,0;0,3.0104,0;-5,5.7425,0;-2.5,4.8764,0;.366,8.3764,0;0,5.0104,0;.866,7.5104,0;-7.5,6.6085,0;-.134,9.2425,0;0,4.0104,0;2.5981,7.5104,0;-7.5,7.6085,0;-3.5,4.8764,0;-6,5.7425,0;-1,4.0104,0;0,7.0104,0;-3.5,6.6085,0;-1,5.7425,0;1.7321,9.0104,0;-6,7.4745,0;-1,6.0104,0;1,6.0104,0;-12.5104,6.6085,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.7469,7.9086,0;-9.7469,5.3083,0;-11.2514,7.9097,0;-11.2514,5.3072,0;-.75,8.3094,0;-1.25,9.1755,0;-1.433,8.4925,0;-.201,10.3585,0;-1.067,9.8585,0;-.884,10.5415,0;-8.5,6.1085,0;-8.5,7.1085,0;-.5,3.0104,0;.5,3.0104,0;-5,6.2425,0;-5,5.2425,0;-2.5,5.3764,0;-2.5,4.3764,0;-.067,8.1264,0;.799,8.6264,0;-.5,5.0104,0;.5,5.0104,0;1.116,7.0774,0;-7.5,6.1085,0;.299,9.4925,0;.5,4.0104,0;2.5981,7.0104,0;3.0311,7.7604,0;-7.067,7.8585,0;-7.933,7.8585,0;-3.75,4.4434,0;-6.25,5.3094,0;-1.25,3.5774,0;-.433,7.2604,0;-12.7604,7.0415,0;

Duplicates CHEMBL102388_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102388_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102388_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102388_p0.sdf

Formula	C₂₈H₄₀N₆O₇S
MW	604.72
InChIKey	VBYZTXVWNAFRJB-UCDOAVAPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	83
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.61
logP	3.0863
PSA	231.19
MR	156.409
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.56431
PM7_Total_Energy_ev	-7341.99102
PM7_Electronic_Energy_ev	-79751.63843
PM7_Dipole_Debye	5.46234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.14
PM7_LUMO_Energy_ev	0.017
PM7_COSMO_Area_square_ang	537.08
PM7_COSMO_Volue_cubic_ang	731.75
PM7_Electron_Affinity_ev	-0.017
PM7_Ionization_Energy_ev	9.14
PM7_Energy_Gap_ev	9.157
PM7_Global_Hardness_ev	4.5785
PM7_Global_Softness_ev	0.21841214371519058
PM7_Chemical_Potential_ev	-4.5615
PM7_Electronigativity_ev	4.5615
PM7_Back_Donation_Energy_ev	-1.144625
PM7_Electrophilicity_ev	2.272281560554767
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[2-[[2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propyl]sulfonylamino]-4-methyl-pentanamide
SMILES	c1ccc(cc1)CC(CS(=O)(=O)NC(C(=O)N)CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc2ccc(cc2)O)N
Canonical_SMILES	CC(C[C@@H](C(=O)N)NS(=O)(=O)C[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N)C
InChI	1/C28H40N6O7S/c1-18(2)12-24(27(30)38)34-42(40,41)17-21(13-19-6-4-3-5-7-19)33-26(37)16-31-25(36)15-32-28(39)23(29)14-20-8-10-22(35)11-9-20/h3-11,18,21,23-24,34-35H,12-17,29H2,1-2H3,(H2,30,38)(H,31,36)(H,32,39)(H,33,37)/f/h31-33H,30H2
InChI_3D	1S/C28H40N6O7S/c1-18(2)12-24(27(30)38)34-42(40,41)17-21(13-19-6-4-3-5-7-19)33-26(37)16-31-25(36)15-32-28(39)23(29)14-20-8-10-22(35)11-9-20/h3-11,18,21,23-24,34-35H,12-17,29H2,1-2H3,(H2,30,38)(H,31,36)(H,32,39)(H,33,37)/t21-,23-,24-/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,9,23,20,19,21,22,24,27,10,11,28,12,26,25,13,14,15,16,30,29,31,32,33,34,41,35,36,37,38,39,40,42/E:(1,2)(4,5)(6,7)(8,9)(10,11)(40,41)/F:m/E:m/CRV:42.6/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s11;s10;s13;s14;;;s15s23;s16s19;s17s18s23;s20s24;s15;s26;s13s22;s16s21;s14s28;s25;d13;d14;d15;d16;;;s12;s24s34d39d40;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;s30;s31;s32;s33;s34;s41;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-9.9975,7.476,0;-9.9975,5.741,0;-11.0027,7.476,0;-11.0027,5.741,0;0,2.0104,0;-9.5,6.6085,0;-11.5104,6.6085,0;-4,5.7425,0;-1.5,4.8764,0;1.7321,8.0104,0;-6.5,6.6085,0;-1,8.7425,0;-.634,10.1085,0;-8.5,6.6085,0;0,3.0104,0;-5,5.7425,0;-2.5,4.8764,0;.366,8.3764,0;0,5.0104,0;.866,7.5104,0;-7.5,6.6085,0;-.134,9.2425,0;0,4.0104,0;2.5981,7.5104,0;-7.5,7.6085,0;-3.5,4.8764,0;-6,5.7425,0;-1,4.0104,0;0,7.0104,0;-3.5,6.6085,0;-1,5.7425,0;1.7321,9.0104,0;-6,7.4745,0;-1,6.0104,0;1,6.0104,0;-12.5104,6.6085,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.7469,7.9086,0;-9.7469,5.3083,0;-11.2514,7.9097,0;-11.2514,5.3072,0;-.75,8.3094,0;-1.25,9.1755,0;-1.433,8.4925,0;-.201,10.3585,0;-1.067,9.8585,0;-.884,10.5415,0;-8.5,6.1085,0;-8.5,7.1085,0;-.5,3.0104,0;.5,3.0104,0;-5,6.2425,0;-5,5.2425,0;-2.5,5.3764,0;-2.5,4.3764,0;-.067,8.1264,0;.799,8.6264,0;-.5,5.0104,0;.5,5.0104,0;1.116,7.0774,0;-7.5,6.1085,0;.299,9.4925,0;.5,4.0104,0;2.5981,7.0104,0;3.0311,7.7604,0;-7.067,7.8585,0;-7.933,7.8585,0;-3.75,4.4434,0;-6.25,5.3094,0;-1.25,3.5774,0;-.433,7.2604,0;-12.7604,7.0415,0;
Duplicates	CHEMBL102388_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102388_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102388_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102388_p0.sdf