CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190470_p0 (2532698)

Formula C₃₀H₄₆BrN₇O₈

MW 712.64

InChIKey SSOGWSTVZMJKBJ-NAFDELBFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 46

Number_Rings 1

Number_Bonds 92

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 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -0.71

logP 4.048

PSA 265.9

MR 173.407

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -399.40856

PM7_Total_Energy_ev -8198.5489

PM7_Electronic_Energy_ev -93583.6213

PM7_Dipole_Debye 6.98025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.079

PM7_LUMO_Energy_ev -0.498

PM7_COSMO_Area_square_ang 605.24

PM7_COSMO_Volue_cubic_ang 817.2

PM7_Electron_Affinity_ev 0.498

PM7_Ionization_Energy_ev 9.079

PM7_Energy_Gap_ev 8.581

PM7_Global_Hardness_ev 4.2905

PM7_Global_Softness_ev 0.23307306840694558

PM7_Chemical_Potential_ev -4.7885

PM7_Electronigativity_ev 4.7885

PM7_Back_Donation_Energy_ev -1.072625

PM7_Electrophilicity_ev 2.672151526628598

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

SMILES c1cc(c(cc1NC(=O)C(CCC(=O)NC(C(=O)NC(C(=O)N)CCCCN)CCC(=O)O)NC(=O)CC(C)(C)CC(=O)N)C)Br

Canonical_SMILES NCCCC[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/h35-38,42H,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)/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:14,15,16,23,24,25,1,2,21,22,18,20,26,3,17,19,4,5,6,27,28,29,7,8,9,13,10,11,12,30,46,33,31,32,34,36,35,37,38,39,40,45,44,41,42,43/E:(2,3)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s45;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;4.366,-5.366,0;-2.134,-2.5,0;2.366,-3.366,0;-7.134,-2.5,0;.866,-1.5,0;-4.634,-1.634,0;-3.634,1.366,0;1.735,2.0001,0;5.366,-3.366,0;4.366,-2.366,0;4.366,-4.366,0;-1.134,-2.5,0;3.366,-3.366,0;-3.634,.366,0;-.134,-2.5,0;-3.634,-.634,0;-6.134,-4.5,0;-6.134,-5.5,0;-6.134,-3.5,0;-6.134,-6.5,0;-6.134,-2.5,0;.866,-2.5,0;-3.634,-1.634,0;4.366,-3.366,0;3.5,-5.866,0;-7.634,-1.634,0;-6.134,-7.5,0;0,-1,0;1.866,-2.5,0;-2.634,-1.634,0;-5.134,-2.5,0;5.2321,-5.866,0;-2.634,-3.366,0;1.866,-4.2321,0;-7.634,-3.366,0;1.7321,-1,0;-5.134,-.768,0;-2.768,1.866,0;-4.5,1.866,0;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;5.366,-3.866,0;5.366,-2.866,0;5.866,-3.366,0;4.866,-2.366,0;3.866,-2.366,0;4.366,-1.866,0;4.866,-4.366,0;3.866,-4.366,0;-1.134,-3,0;-1.134,-2,0;3.366,-3.866,0;3.366,-2.866,0;-3.134,.366,0;-4.134,.366,0;-.134,-3,0;-.134,-2,0;-3.134,-.634,0;-4.134,-.634,0;-5.634,-4.5,0;-6.634,-4.5,0;-5.634,-5.5,0;-6.634,-5.5,0;-5.634,-3.5,0;-6.634,-3.5,0;-5.634,-6.5,0;-6.634,-6.5,0;-6.134,-2,0;.866,-3,0;-3.634,-2.134,0;3.067,-5.616,0;3.5,-6.366,0;-8.134,-1.634,0;-7.384,-1.201,0;-5.701,-7.75,0;-6.567,-7.75,0;-.433,-1.25,0;2.116,-2.067,0;-2.384,-1.201,0;-4.884,-2.933,0;-4.5,2.366,0;

Duplicates CHEMBL5190470_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190470_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190470_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190470_p0.sdf

Formula	C₃₀H₄₆BrN₇O₈
MW	712.64
InChIKey	SSOGWSTVZMJKBJ-NAFDELBFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	46
Number_Rings	1
Number_Bonds	92
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	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-0.71
logP	4.048
PSA	265.9
MR	173.407
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-399.40856
PM7_Total_Energy_ev	-8198.5489
PM7_Electronic_Energy_ev	-93583.6213
PM7_Dipole_Debye	6.98025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.079
PM7_LUMO_Energy_ev	-0.498
PM7_COSMO_Area_square_ang	605.24
PM7_COSMO_Volue_cubic_ang	817.2
PM7_Electron_Affinity_ev	0.498
PM7_Ionization_Energy_ev	9.079
PM7_Energy_Gap_ev	8.581
PM7_Global_Hardness_ev	4.2905
PM7_Global_Softness_ev	0.23307306840694558
PM7_Chemical_Potential_ev	-4.7885
PM7_Electronigativity_ev	4.7885
PM7_Back_Donation_Energy_ev	-1.072625
PM7_Electrophilicity_ev	2.672151526628598
OPENEYE_Name	(4~{S})-5-[[(1~{S})-5-amino-1-carbamoyl-pentyl]amino]-4-[[(4~{R})-4-[(5-amino-3,3-dimethyl-5-oxo-pentanoyl)amino]-5-(4-bromo-3-methyl-anilino)-5-oxo-pentanoyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc(c(cc1NC(=O)C(CCC(=O)NC(C(=O)NC(C(=O)N)CCCCN)CCC(=O)O)NC(=O)CC(C)(C)CC(=O)N)C)Br
Canonical_SMILES	NCCCC[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/h35-38,42H,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)/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:14,15,16,23,24,25,1,2,21,22,18,20,26,3,17,19,4,5,6,27,28,29,7,8,9,13,10,11,12,30,46,33,31,32,34,36,35,37,38,39,40,45,44,41,42,43/E:(2,3)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s45;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;4.366,-5.366,0;-2.134,-2.5,0;2.366,-3.366,0;-7.134,-2.5,0;.866,-1.5,0;-4.634,-1.634,0;-3.634,1.366,0;1.735,2.0001,0;5.366,-3.366,0;4.366,-2.366,0;4.366,-4.366,0;-1.134,-2.5,0;3.366,-3.366,0;-3.634,.366,0;-.134,-2.5,0;-3.634,-.634,0;-6.134,-4.5,0;-6.134,-5.5,0;-6.134,-3.5,0;-6.134,-6.5,0;-6.134,-2.5,0;.866,-2.5,0;-3.634,-1.634,0;4.366,-3.366,0;3.5,-5.866,0;-7.634,-1.634,0;-6.134,-7.5,0;0,-1,0;1.866,-2.5,0;-2.634,-1.634,0;-5.134,-2.5,0;5.2321,-5.866,0;-2.634,-3.366,0;1.866,-4.2321,0;-7.634,-3.366,0;1.7321,-1,0;-5.134,-.768,0;-2.768,1.866,0;-4.5,1.866,0;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;5.366,-3.866,0;5.366,-2.866,0;5.866,-3.366,0;4.866,-2.366,0;3.866,-2.366,0;4.366,-1.866,0;4.866,-4.366,0;3.866,-4.366,0;-1.134,-3,0;-1.134,-2,0;3.366,-3.866,0;3.366,-2.866,0;-3.134,.366,0;-4.134,.366,0;-.134,-3,0;-.134,-2,0;-3.134,-.634,0;-4.134,-.634,0;-5.634,-4.5,0;-6.634,-4.5,0;-5.634,-5.5,0;-6.634,-5.5,0;-5.634,-3.5,0;-6.634,-3.5,0;-5.634,-6.5,0;-6.634,-6.5,0;-6.134,-2,0;.866,-3,0;-3.634,-2.134,0;3.067,-5.616,0;3.5,-6.366,0;-8.134,-1.634,0;-7.384,-1.201,0;-5.701,-7.75,0;-6.567,-7.75,0;-.433,-1.25,0;2.116,-2.067,0;-2.384,-1.201,0;-4.884,-2.933,0;-4.5,2.366,0;
Duplicates	CHEMBL5190470_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190470_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190470_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190470_p0.sdf