CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102756_s0 (2877)

Formula C₂₇H₂₈BrN₃O₁₀

MW 634.44

InChIKey VKUPXFWJLLUUQQ-MQQROLHMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 13

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.29

logP 2.6175

PSA 216.27

MR 147.135

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -392.0413

PM7_Total_Energy_ev -7430.22285

PM7_Electronic_Energy_ev -72704.19121

PM7_Dipole_Debye 7.09727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.598

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 512.12

PM7_COSMO_Volue_cubic_ang 685.93

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 9.598

PM7_Energy_Gap_ev 8.864

PM7_Global_Hardness_ev 4.432

PM7_Global_Softness_ev 0.22563176895306858

PM7_Chemical_Potential_ev -5.166

PM7_Electronigativity_ev 5.166

PM7_Back_Donation_Energy_ev -1.108

PM7_Electrophilicity_ev 3.0107802346570396

OPENEYE_Name (2~{R})-2-[[(2~{S})-2-[[2-[[2-[4-(2-bromoacetyl)phenyl]benzoyl]amino]acetyl]amino]-4-carboxy-butanoyl]amino]pentanedioic acid

SMILES c1ccc(c(c1)c2ccc(cc2)C(=O)CBr)C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CCC(=O)O)CCC(=O)O

Canonical_SMILES BrCC(=O)c1ccc(cc1)c1ccccc1C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)O)CCC(=O)O

InChI 1/C27H28BrN3O10/c28-13-21(32)16-7-5-15(6-8-16)17-3-1-2-4-18(17)25(38)29-14-22(33)30-19(9-11-23(34)35)26(39)31-20(27(40)41)10-12-24(36)37/h1-8,19-20H,9-14H2,(H,29,38)(H,30,33)(H,31,39)(H,34,35)(H,36,37)(H,40,41)/f/h29-31,34,36,40H

InChI_3D 1S/C27H28BrN3O10/c28-13-21(32)16-7-5-15(6-8-16)17-3-1-2-4-18(17)25(38)29-14-22(33)30-19(9-11-23(34)35)26(39)31-20(27(40)41)10-12-24(36)37/h1-8,19-20H,9-14H2,(H,29,38)(H,30,33)(H,31,39)(H,34,35)(H,36,37)(H,40,41)/t19-,20+/m0/s1

AuxInfo 1/1/N:1,2,3,6,4,5,7,8,24,25,22,23,20,21,9,11,10,12,26,27,13,15,17,18,14,16,19,41,28,29,30,31,33,35,38,36,39,32,34,37,40/E:(5,6)(7,8)(34,35)(36,37)(40,41)/F:1,2,3,6,4,5,7,8,24,25,22,23,20,21,9,11,10,12,26,27,13,15,17,18,14,16,19,41,28,29,30,31,33,38,35,39,36,32,34,40,37/E:(5,6)(7,8)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3s9;s7d8;d6s10;s11;s12;;;;;;s13;s15;s17;s18;s22;s23;s16s24;s19s25;s14s21;s15s26;s16s27;d13;d14;d15;d16;d17;d18;d19;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s38;s39;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2487,1.8681,0;2.3857,3.3733,0;-.8675,1.5027,0;4.1207,2.3682,0;3.2577,3.8733,0;2.3856,2.3732,0;.8675,1.5027,0;4.1296,3.3733,0;0,2.0104,0;4.9971,3.8707,0;0,3.0104,0;-.866,5.5104,0;-2.7321,7.0104,0;-.7321,9.0104,0;-6.2321,6.8764,0;-4.2321,8.8764,0;5.8617,3.3682,0;-.866,4.5104,0;-.7321,8.0104,0;-5.2321,6.8764,0;-.7321,7.0104,0;-4.2321,6.8764,0;-1.7321,7.0104,0;-4.2321,7.8764,0;-.866,3.5104,0;-1.7321,6.0104,0;-3.2321,7.8764,0;5.0001,4.8707,0;.866,3.5104,0;0,6.0104,0;-3.2321,6.1444,0;-1.5981,9.5104,0;-6.7321,7.7425,0;-3.366,9.3764,0;.134,9.5104,0;-6.7321,6.0104,0;-5.0981,9.3764,0;6.7262,2.8656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.2465,1.3682,0;1.953,3.6239,0;-1.3012,1.7514,0;4.5523,2.1156,0;3.2577,4.3733,0;5.6104,2.9359,0;6.113,3.8004,0;-.366,4.5104,0;-1.366,4.5104,0;-1.2321,8.0104,0;-.2321,8.0104,0;-5.2321,7.3764,0;-5.2321,6.3764,0;-.7321,6.5104,0;-.2321,7.0104,0;-3.7321,6.8764,0;-4.2321,6.3764,0;-1.7321,7.5104,0;-4.7321,7.8764,0;-1.299,3.2604,0;-2.1651,5.7604,0;-2.9821,8.3094,0;.134,10.0104,0;-7.2321,6.0104,0;-5.0981,9.8764,0;

Duplicates CHEMBL102756_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102756_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102756_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102756_s0.sdf

Formula	C₂₇H₂₈BrN₃O₁₀
MW	634.44
InChIKey	VKUPXFWJLLUUQQ-MQQROLHMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	13
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.29
logP	2.6175
PSA	216.27
MR	147.135
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-392.0413
PM7_Total_Energy_ev	-7430.22285
PM7_Electronic_Energy_ev	-72704.19121
PM7_Dipole_Debye	7.09727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.598
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	512.12
PM7_COSMO_Volue_cubic_ang	685.93
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	9.598
PM7_Energy_Gap_ev	8.864
PM7_Global_Hardness_ev	4.432
PM7_Global_Softness_ev	0.22563176895306858
PM7_Chemical_Potential_ev	-5.166
PM7_Electronigativity_ev	5.166
PM7_Back_Donation_Energy_ev	-1.108
PM7_Electrophilicity_ev	3.0107802346570396
OPENEYE_Name	(2~{R})-2-[[(2~{S})-2-[[2-[[2-[4-(2-bromoacetyl)phenyl]benzoyl]amino]acetyl]amino]-4-carboxy-butanoyl]amino]pentanedioic acid
SMILES	c1ccc(c(c1)c2ccc(cc2)C(=O)CBr)C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CCC(=O)O)CCC(=O)O
Canonical_SMILES	BrCC(=O)c1ccc(cc1)c1ccccc1C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)O)CCC(=O)O
InChI	1/C27H28BrN3O10/c28-13-21(32)16-7-5-15(6-8-16)17-3-1-2-4-18(17)25(38)29-14-22(33)30-19(9-11-23(34)35)26(39)31-20(27(40)41)10-12-24(36)37/h1-8,19-20H,9-14H2,(H,29,38)(H,30,33)(H,31,39)(H,34,35)(H,36,37)(H,40,41)/f/h29-31,34,36,40H
InChI_3D	1S/C27H28BrN3O10/c28-13-21(32)16-7-5-15(6-8-16)17-3-1-2-4-18(17)25(38)29-14-22(33)30-19(9-11-23(34)35)26(39)31-20(27(40)41)10-12-24(36)37/h1-8,19-20H,9-14H2,(H,29,38)(H,30,33)(H,31,39)(H,34,35)(H,36,37)(H,40,41)/t19-,20+/m0/s1
AuxInfo	1/1/N:1,2,3,6,4,5,7,8,24,25,22,23,20,21,9,11,10,12,26,27,13,15,17,18,14,16,19,41,28,29,30,31,33,35,38,36,39,32,34,37,40/E:(5,6)(7,8)(34,35)(36,37)(40,41)/F:1,2,3,6,4,5,7,8,24,25,22,23,20,21,9,11,10,12,26,27,13,15,17,18,14,16,19,41,28,29,30,31,33,38,35,39,36,32,34,40,37/E:(5,6)(7,8)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3s9;s7d8;d6s10;s11;s12;;;;;;s13;s15;s17;s18;s22;s23;s16s24;s19s25;s14s21;s15s26;s16s27;d13;d14;d15;d16;d17;d18;d19;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s38;s39;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;3.2487,1.8681,0;2.3857,3.3733,0;-.8675,1.5027,0;4.1207,2.3682,0;3.2577,3.8733,0;2.3856,2.3732,0;.8675,1.5027,0;4.1296,3.3733,0;0,2.0104,0;4.9971,3.8707,0;0,3.0104,0;-.866,5.5104,0;-2.7321,7.0104,0;-.7321,9.0104,0;-6.2321,6.8764,0;-4.2321,8.8764,0;5.8617,3.3682,0;-.866,4.5104,0;-.7321,8.0104,0;-5.2321,6.8764,0;-.7321,7.0104,0;-4.2321,6.8764,0;-1.7321,7.0104,0;-4.2321,7.8764,0;-.866,3.5104,0;-1.7321,6.0104,0;-3.2321,7.8764,0;5.0001,4.8707,0;.866,3.5104,0;0,6.0104,0;-3.2321,6.1444,0;-1.5981,9.5104,0;-6.7321,7.7425,0;-3.366,9.3764,0;.134,9.5104,0;-6.7321,6.0104,0;-5.0981,9.3764,0;6.7262,2.8656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.2465,1.3682,0;1.953,3.6239,0;-1.3012,1.7514,0;4.5523,2.1156,0;3.2577,4.3733,0;5.6104,2.9359,0;6.113,3.8004,0;-.366,4.5104,0;-1.366,4.5104,0;-1.2321,8.0104,0;-.2321,8.0104,0;-5.2321,7.3764,0;-5.2321,6.3764,0;-.7321,6.5104,0;-.2321,7.0104,0;-3.7321,6.8764,0;-4.2321,6.3764,0;-1.7321,7.5104,0;-4.7321,7.8764,0;-1.299,3.2604,0;-2.1651,5.7604,0;-2.9821,8.3094,0;.134,10.0104,0;-7.2321,6.0104,0;-5.0981,9.8764,0;
Duplicates	CHEMBL102756_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102756_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102756_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102756_s0.sdf