CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190470_p7 (2532699)

Formula C₃₀H₄₆BrN₇O₈

MW 712.64

InChIKey SSOGWSTVZMJKBJ-MPJJEQAINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 46

Number_Rings 1

Number_Bonds 93

Rotat_Bonds 26

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 15

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 0

logP 2.6309

PSA 267.52

MR 174.665

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -383.52508

PM7_Total_Energy_ev -8197.50234

PM7_Electronic_Energy_ev -94698.43562

PM7_Dipole_Debye 18.52232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.318

PM7_LUMO_Energy_ev -0.867

PM7_COSMO_Area_square_ang 583.86

PM7_COSMO_Volue_cubic_ang 800.07

PM7_Electron_Affinity_ev 0.867

PM7_Ionization_Energy_ev 8.318

PM7_Energy_Gap_ev 7.451

PM7_Global_Hardness_ev 3.7255

PM7_Global_Softness_ev 0.2684203462622467

PM7_Chemical_Potential_ev -4.5925

PM7_Electronigativity_ev 4.5925

PM7_Back_Donation_Energy_ev -0.931375

PM7_Electrophilicity_ev 2.830634310830761

OPENEYE_Name (4~{S})-4-[[(4~{R})-4-[(5-amino-3,3-dimethyl-5-oxo-pentanoyl)amino]-5-(4-bromo-3-methyl-anilino)-5-oxo-pentanoyl]amino]-5-[[(1~{S})-5-azaniumyl-1-carbamoyl-pentyl]amino]-5-oxo-pentanoate

SMILES c1cc(c(cc1NC(=O)C(CCC(=O)NC(C(=O)NC(C(=O)N)CCCC[NH3+])CCC(=O)[O-])NC(=O)CC(C)(C)CC(=O)N)C)Br

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)CC[C@H](C(=O)Nc1ccc(c(c1)C)Br)NC(=O)CC(CC(=O)N)(C)C)CCC(=O)O

InChI 1/C30H46BrN7O8/c1-17-14-18(7-8-19(17)31)35-28(45)21(37-25(41)16-30(2,3)15-23(33)39)9-11-24(40)36-22(10-12-26(42)43)29(46)38-20(27(34)44)6-4-5-13-32/h7-8,14,20-22H,4-6,9-13,15-16,32H2,1-3H3,(H2,33,39)(H2,34,44)(H,35,45)(H,36,40)(H,37,41)(H,38,46)(H,42,43)/f/h32,35-38H,33-34H2

InChI_3D 1S/C30H46BrN7O8/c1-17-14-18(7-8-19(17)31)35-28(45)21(37-25(41)16-30(2,3)15-23(33)39)9-11-24(40)36-22(10-12-26(42)43)29(46)38-20(27(34)44)6-4-5-13-32/h7-8,14,20-22H,4-6,9-13,15-16,32H2,1-3H3,(H2,33,39)(H2,34,44)(H,35,45)(H,36,40)(H,37,41)(H,38,46)(H,42,43)/p+1/t20-,21+,22-/m0/s1

AuxInfo 1/1/N:14,15,16,23,24,25,1,2,21,22,18,20,26,3,17,19,4,5,6,27,28,29,7,8,9,13,10,11,12,30,46,33,31,32,34,36,35,37,38,39,40,44,45,41,42,43/E:(2,3)(42,43)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNOOOOOOOO-BrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;;;;s4;;;s7;s8;s9;s13;s18;s20;;s23;s23;s24;s10s25;s11s21;s12s22;s15s16s17s19;s7;s10;s26;s5s11;s9s28;s8s29;s12s27;d7;d8;d9;d10;d11;d12;d13;s13;s6;s1;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s33;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;6.366,-3.366,0;-2.134,-2.5,0;2.366,-3.366,0;-7.134,-2.5,0;.866,-1.5,0;-4.634,-3.366,0;-3.634,-6.366,0;1.735,2.0001,0;4.366,-2.366,0;4.366,-4.366,0;5.366,-3.366,0;-1.134,-2.5,0;3.366,-3.366,0;-3.634,-5.366,0;-.134,-2.5,0;-3.634,-4.366,0;-6.134,-.5,0;-6.134,.5,0;-6.134,-1.5,0;-6.134,1.5,0;-6.134,-2.5,0;.866,-2.5,0;-3.634,-3.366,0;4.366,-3.366,0;6.866,-2.5,0;-7.634,-3.366,0;-6.134,2.5,0;0,-1,0;1.866,-2.5,0;-2.634,-3.366,0;-5.134,-2.5,0;6.866,-4.232,0;-2.634,-1.634,0;1.866,-4.2321,0;-7.634,-1.634,0;1.7321,-1,0;-5.134,-4.2321,0;-2.7679,-6.866,0;-4.5,-6.866,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;4.866,-2.366,0;3.866,-2.366,0;4.366,-1.866,0;3.866,-4.366,0;4.866,-4.366,0;4.366,-4.866,0;5.366,-2.866,0;5.366,-3.866,0;-1.134,-3,0;-1.134,-2,0;3.366,-3.866,0;3.366,-2.866,0;-3.134,-5.366,0;-4.134,-5.366,0;-.134,-3,0;-.134,-2,0;-3.134,-4.366,0;-4.134,-4.366,0;-6.634,-.5,0;-5.634,-.5,0;-5.634,.5,0;-6.634,.5,0;-6.634,-1.5,0;-5.634,-1.5,0;-5.634,1.5,0;-6.634,1.5,0;-6.134,-3,0;.866,-3,0;-3.634,-2.866,0;6.616,-2.067,0;7.366,-2.5,0;-7.384,-3.799,0;-8.134,-3.366,0;-5.634,2.5,0;-6.634,2.5,0;-.433,-1.25,0;2.116,-2.067,0;-2.384,-3.799,0;-4.884,-2.067,0;-6.134,3,0;

Duplicates CHEMBL5190470_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190470_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190470_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190470_p7.sdf

Formula	C₃₀H₄₆BrN₇O₈
MW	712.64
InChIKey	SSOGWSTVZMJKBJ-MPJJEQAINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	46
Number_Rings	1
Number_Bonds	93
Rotat_Bonds	26
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	15
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	0
logP	2.6309
PSA	267.52
MR	174.665
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-383.52508
PM7_Total_Energy_ev	-8197.50234
PM7_Electronic_Energy_ev	-94698.43562
PM7_Dipole_Debye	18.52232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.318
PM7_LUMO_Energy_ev	-0.867
PM7_COSMO_Area_square_ang	583.86
PM7_COSMO_Volue_cubic_ang	800.07
PM7_Electron_Affinity_ev	0.867
PM7_Ionization_Energy_ev	8.318
PM7_Energy_Gap_ev	7.451
PM7_Global_Hardness_ev	3.7255
PM7_Global_Softness_ev	0.2684203462622467
PM7_Chemical_Potential_ev	-4.5925
PM7_Electronigativity_ev	4.5925
PM7_Back_Donation_Energy_ev	-0.931375
PM7_Electrophilicity_ev	2.830634310830761
OPENEYE_Name	(4~{S})-4-[[(4~{R})-4-[(5-amino-3,3-dimethyl-5-oxo-pentanoyl)amino]-5-(4-bromo-3-methyl-anilino)-5-oxo-pentanoyl]amino]-5-[[(1~{S})-5-azaniumyl-1-carbamoyl-pentyl]amino]-5-oxo-pentanoate
SMILES	c1cc(c(cc1NC(=O)C(CCC(=O)NC(C(=O)NC(C(=O)N)CCCC[NH3+])CCC(=O)[O-])NC(=O)CC(C)(C)CC(=O)N)C)Br
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)CC[C@H](C(=O)Nc1ccc(c(c1)C)Br)NC(=O)CC(CC(=O)N)(C)C)CCC(=O)O
InChI	1/C30H46BrN7O8/c1-17-14-18(7-8-19(17)31)35-28(45)21(37-25(41)16-30(2,3)15-23(33)39)9-11-24(40)36-22(10-12-26(42)43)29(46)38-20(27(34)44)6-4-5-13-32/h7-8,14,20-22H,4-6,9-13,15-16,32H2,1-3H3,(H2,33,39)(H2,34,44)(H,35,45)(H,36,40)(H,37,41)(H,38,46)(H,42,43)/f/h32,35-38H,33-34H2
InChI_3D	1S/C30H46BrN7O8/c1-17-14-18(7-8-19(17)31)35-28(45)21(37-25(41)16-30(2,3)15-23(33)39)9-11-24(40)36-22(10-12-26(42)43)29(46)38-20(27(34)44)6-4-5-13-32/h7-8,14,20-22H,4-6,9-13,15-16,32H2,1-3H3,(H2,33,39)(H2,34,44)(H,35,45)(H,36,40)(H,37,41)(H,38,46)(H,42,43)/p+1/t20-,21+,22-/m0/s1
AuxInfo	1/1/N:14,15,16,23,24,25,1,2,21,22,18,20,26,3,17,19,4,5,6,27,28,29,7,8,9,13,10,11,12,30,46,33,31,32,34,36,35,37,38,39,40,44,45,41,42,43/E:(2,3)(42,43)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNOOOOOOOO-BrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;;;;s4;;;s7;s8;s9;s13;s18;s20;;s23;s23;s24;s10s25;s11s21;s12s22;s15s16s17s19;s7;s10;s26;s5s11;s9s28;s8s29;s12s27;d7;d8;d9;d10;d11;d12;d13;s13;s6;s1;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s33;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;6.366,-3.366,0;-2.134,-2.5,0;2.366,-3.366,0;-7.134,-2.5,0;.866,-1.5,0;-4.634,-3.366,0;-3.634,-6.366,0;1.735,2.0001,0;4.366,-2.366,0;4.366,-4.366,0;5.366,-3.366,0;-1.134,-2.5,0;3.366,-3.366,0;-3.634,-5.366,0;-.134,-2.5,0;-3.634,-4.366,0;-6.134,-.5,0;-6.134,.5,0;-6.134,-1.5,0;-6.134,1.5,0;-6.134,-2.5,0;.866,-2.5,0;-3.634,-3.366,0;4.366,-3.366,0;6.866,-2.5,0;-7.634,-3.366,0;-6.134,2.5,0;0,-1,0;1.866,-2.5,0;-2.634,-3.366,0;-5.134,-2.5,0;6.866,-4.232,0;-2.634,-1.634,0;1.866,-4.2321,0;-7.634,-1.634,0;1.7321,-1,0;-5.134,-4.2321,0;-2.7679,-6.866,0;-4.5,-6.866,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;4.866,-2.366,0;3.866,-2.366,0;4.366,-1.866,0;3.866,-4.366,0;4.866,-4.366,0;4.366,-4.866,0;5.366,-2.866,0;5.366,-3.866,0;-1.134,-3,0;-1.134,-2,0;3.366,-3.866,0;3.366,-2.866,0;-3.134,-5.366,0;-4.134,-5.366,0;-.134,-3,0;-.134,-2,0;-3.134,-4.366,0;-4.134,-4.366,0;-6.634,-.5,0;-5.634,-.5,0;-5.634,.5,0;-6.634,.5,0;-6.634,-1.5,0;-5.634,-1.5,0;-5.634,1.5,0;-6.634,1.5,0;-6.134,-3,0;.866,-3,0;-3.634,-2.866,0;6.616,-2.067,0;7.366,-2.5,0;-7.384,-3.799,0;-8.134,-3.366,0;-5.634,2.5,0;-6.634,2.5,0;-.433,-1.25,0;2.116,-2.067,0;-2.384,-3.799,0;-4.884,-2.067,0;-6.134,3,0;
Duplicates	CHEMBL5190470_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190470_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190470_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190470_p7.sdf