CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108952_s0_p0_t0 (9582)

Formula C₂₆H₃₅N₇O₇

MW 557.61

InChIKey BKDINPOKIILOQU-XOWJRAACNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 77

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 14

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -2.9

logP 2.379

PSA 241.82

MR 146.056

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.50397

PM7_Total_Energy_ev -7034.35114

PM7_Electronic_Energy_ev -68876.36112

PM7_Dipole_Debye 8.86437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.652

PM7_LUMO_Energy_ev -1.093

PM7_COSMO_Area_square_ang 530.2

PM7_COSMO_Volue_cubic_ang 679.46

PM7_Electron_Affinity_ev 1.093

PM7_Ionization_Energy_ev 8.652

PM7_Energy_Gap_ev 7.559

PM7_Global_Hardness_ev 3.7795

PM7_Global_Softness_ev 0.2645852626008731

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -0.944875

PM7_Electrophilicity_ev 3.1407932596904353

OPENEYE_Name (2~{S},3~{R})-2-[[(2~{S})-2-(4-guanidinobutanoylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-hydroxy-~{N}-[(1~{S})-2-hydroxy-1-phenyl-ethyl]butanamide

SMILES c1ccc(cc1)C(CO)NC(=O)C(C(C)O)NC(=O)C(Cc2ccc(cc2)[N+](=O)[O-])NC(=O)CCCN=C(N)N

Canonical_SMILES OC[C@H](c1ccccc1)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](Cc1ccc(cc1)[N](=O)O)NC(=O)CCCN=C(N)N

InChI 1/C26H35N7O7/c1-16(35)23(25(38)31-21(15-34)18-6-3-2-4-7-18)32-24(37)20(30-22(36)8-5-13-29-26(27)28)14-17-9-11-19(12-10-17)33(39)40/h2-4,6-7,9-12,16,20-21,23,34-35H,5,8,13-15H2,1H3,(H,30,36)(H,31,38)(H,32,37)(H4,27,28,29)/f/h30-32H,27-28H2

InChI_3D 1S/C26H36N7O7/c1-16(35)23(25(38)31-21(15-34)18-6-3-2-4-7-18)32-24(37)20(30-22(36)8-5-13-29-26(27)28)14-17-9-11-19(12-10-17)33(39)40/h2-4,6-7,9-12,16,20-21,23,34-35H,5,8,13-15H2,1H3,(H,30,36)(H,31,38)(H,32,37)(H,39,40)(H4,27,28,29)/t16-,20+,21-,23+/m1/s1

AuxInfo 1/1/N:17,1,2,3,20,4,5,19,6,7,8,9,21,18,22,26,10,11,12,25,23,13,24,15,14,16,28,29,27,31,30,32,33,39,40,35,37,36,34,38/E:(3,4)(6,7)(9,10)(11,12)(27,28)(39,40)/F:m/E:m/CRV:33.5/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;;s10;s13;s19;s20;;s11s22;s14;s15s18;s17s24;d16s21;s16;s16;s14s23;s13s25;s15s24;s12;s33;d13;d14;d15;d33;s22;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s28;s28;s29;s29;s30;s31;s32;s39;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.2335,9.6239,0;2.4985,9.6239,0;4.2335,10.6291,0;2.4985,10.6291,0;3.366,9.1264,0;0,2.0104,0;3.366,11.1368,0;4.2321,5.6264,0;.866,5.2604,0;2.366,7.1264,0;5.0981,1.1264,0;-1.134,6.2604,0;3.366,8.1264,0;4.2321,4.6264,0;4.2321,3.6264,0;4.2321,2.6264,0;-1,3.7604,0;0,3.7604,0;.866,6.2604,0;3.366,7.1264,0;-.134,6.2604,0;4.2321,1.6264,0;5.0981,.1264,0;5.9641,1.6264,0;0,4.7604,0;3.366,6.1264,0;1.866,6.2604,0;3.366,12.1368,0;4.232,12.6368,0;5.0981,6.1264,0;1.7321,4.7604,0;1.866,7.9925,0;2.5,12.6368,0;-2,3.7604,0;-.134,7.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.6662,9.3733,0;2.0659,9.3733,0;4.6673,10.8778,0;2.0648,10.8778,0;-1.134,6.7604,0;-1.134,5.7604,0;-1.634,6.2604,0;2.866,8.1264,0;3.866,8.1264,0;4.7321,4.6264,0;3.7321,4.6264,0;4.7321,3.6264,0;3.7321,3.6264,0;3.7321,2.6264,0;4.7321,2.6264,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;.866,6.7604,0;3.866,7.1264,0;-.134,5.7604,0;4.6651,-.1236,0;5.5311,-.1236,0;6.3971,1.3764,0;5.9641,2.1264,0;-.433,5.0104,0;2.933,5.8764,0;2.116,5.8274,0;-2.25,3.3274,0;-.567,7.5104,0;

Duplicates CHEMBL108952_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108952_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108952_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108952_s0_p0_t0.sdf

Formula	C₂₆H₃₅N₇O₇
MW	557.61
InChIKey	BKDINPOKIILOQU-XOWJRAACNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	77
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	14
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-2.9
logP	2.379
PSA	241.82
MR	146.056
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.50397
PM7_Total_Energy_ev	-7034.35114
PM7_Electronic_Energy_ev	-68876.36112
PM7_Dipole_Debye	8.86437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.652
PM7_LUMO_Energy_ev	-1.093
PM7_COSMO_Area_square_ang	530.2
PM7_COSMO_Volue_cubic_ang	679.46
PM7_Electron_Affinity_ev	1.093
PM7_Ionization_Energy_ev	8.652
PM7_Energy_Gap_ev	7.559
PM7_Global_Hardness_ev	3.7795
PM7_Global_Softness_ev	0.2645852626008731
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-0.944875
PM7_Electrophilicity_ev	3.1407932596904353
OPENEYE_Name	(2~{S},3~{R})-2-[[(2~{S})-2-(4-guanidinobutanoylamino)-3-(4-nitrophenyl)propanoyl]amino]-3-hydroxy-~{N}-[(1~{S})-2-hydroxy-1-phenyl-ethyl]butanamide
SMILES	c1ccc(cc1)C(CO)NC(=O)C(C(C)O)NC(=O)C(Cc2ccc(cc2)[N+](=O)[O-])NC(=O)CCCN=C(N)N
Canonical_SMILES	OC[C@H](c1ccccc1)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](Cc1ccc(cc1)[N](=O)O)NC(=O)CCCN=C(N)N
InChI	1/C26H35N7O7/c1-16(35)23(25(38)31-21(15-34)18-6-3-2-4-7-18)32-24(37)20(30-22(36)8-5-13-29-26(27)28)14-17-9-11-19(12-10-17)33(39)40/h2-4,6-7,9-12,16,20-21,23,34-35H,5,8,13-15H2,1H3,(H,30,36)(H,31,38)(H,32,37)(H4,27,28,29)/f/h30-32H,27-28H2
InChI_3D	1S/C26H36N7O7/c1-16(35)23(25(38)31-21(15-34)18-6-3-2-4-7-18)32-24(37)20(30-22(36)8-5-13-29-26(27)28)14-17-9-11-19(12-10-17)33(39)40/h2-4,6-7,9-12,16,20-21,23,34-35H,5,8,13-15H2,1H3,(H,30,36)(H,31,38)(H,32,37)(H,39,40)(H4,27,28,29)/t16-,20+,21-,23+/m1/s1
AuxInfo	1/1/N:17,1,2,3,20,4,5,19,6,7,8,9,21,18,22,26,10,11,12,25,23,13,24,15,14,16,28,29,27,31,30,32,33,39,40,35,37,36,34,38/E:(3,4)(6,7)(9,10)(11,12)(27,28)(39,40)/F:m/E:m/CRV:33.5/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;;s10;s13;s19;s20;;s11s22;s14;s15s18;s17s24;d16s21;s16;s16;s14s23;s13s25;s15s24;s12;s33;d13;d14;d15;d33;s22;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s28;s28;s29;s29;s30;s31;s32;s39;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.2335,9.6239,0;2.4985,9.6239,0;4.2335,10.6291,0;2.4985,10.6291,0;3.366,9.1264,0;0,2.0104,0;3.366,11.1368,0;4.2321,5.6264,0;.866,5.2604,0;2.366,7.1264,0;5.0981,1.1264,0;-1.134,6.2604,0;3.366,8.1264,0;4.2321,4.6264,0;4.2321,3.6264,0;4.2321,2.6264,0;-1,3.7604,0;0,3.7604,0;.866,6.2604,0;3.366,7.1264,0;-.134,6.2604,0;4.2321,1.6264,0;5.0981,.1264,0;5.9641,1.6264,0;0,4.7604,0;3.366,6.1264,0;1.866,6.2604,0;3.366,12.1368,0;4.232,12.6368,0;5.0981,6.1264,0;1.7321,4.7604,0;1.866,7.9925,0;2.5,12.6368,0;-2,3.7604,0;-.134,7.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.6662,9.3733,0;2.0659,9.3733,0;4.6673,10.8778,0;2.0648,10.8778,0;-1.134,6.7604,0;-1.134,5.7604,0;-1.634,6.2604,0;2.866,8.1264,0;3.866,8.1264,0;4.7321,4.6264,0;3.7321,4.6264,0;4.7321,3.6264,0;3.7321,3.6264,0;3.7321,2.6264,0;4.7321,2.6264,0;-1,3.2604,0;-1,4.2604,0;.5,3.7604,0;.866,6.7604,0;3.866,7.1264,0;-.134,5.7604,0;4.6651,-.1236,0;5.5311,-.1236,0;6.3971,1.3764,0;5.9641,2.1264,0;-.433,5.0104,0;2.933,5.8764,0;2.116,5.8274,0;-2.25,3.3274,0;-.567,7.5104,0;
Duplicates	CHEMBL108952_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108952_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108952_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108952_s0_p0_t0.sdf