CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103907_p0_t0 (4029)

Formula C₂₄H₂₉N₇O₅S

MW 527.6

InChIKey GQZQAJBNKMLYQV-TUNOKVQNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 12

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.48

logP 4.5925

PSA 225.71

MR 141.199

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.95679

PM7_Total_Energy_ev -6292.27186

PM7_Electronic_Energy_ev -64820.73417

PM7_Dipole_Debye 6.1583

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.607

PM7_LUMO_Energy_ev -1.273

PM7_COSMO_Area_square_ang 433.52

PM7_COSMO_Volue_cubic_ang 636.61

PM7_Electron_Affinity_ev 1.273

PM7_Ionization_Energy_ev 8.607

PM7_Energy_Gap_ev 7.334

PM7_Global_Hardness_ev 3.667

PM7_Global_Softness_ev 0.2727024815925825

PM7_Chemical_Potential_ev -4.94

PM7_Electronigativity_ev 4.94

PM7_Back_Donation_Energy_ev -0.91675

PM7_Electrophilicity_ev 3.327461139896373

OPENEYE_Name methyl (2~{S})-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate

SMILES c1ccc2c(c1)c(cn2Sc3ccccc3[N+](=O)[O-])CC(C(=O)OC)NC(=O)C(CCCN=C(N)N)N

Canonical_SMILES COC(=O)[C@H](Cc1cn(c2c1cccc2)Sc1ccccc1[N](=O)O)NC(=O)[C@H](CCCN=C(N)N)N

InChI 1/C24H29N7O5S/c1-36-23(33)18(29-22(32)17(25)8-6-12-28-24(26)27)13-15-14-30(19-9-3-2-7-16(15)19)37-21-11-5-4-10-20(21)31(34)35/h2-5,7,9-11,14,17-18H,6,8,12-13,25H2,1H3,(H,29,32)(H4,26,27,28)/f/h29H,26-27H2

InChI_3D 1S/C24H30N7O5S/c1-36-23(33)18(29-22(32)17(25)8-6-12-28-24(26)27)13-15-14-30(19-9-3-2-7-16(15)19)37-21-11-5-4-10-20(21)31(34)35/h2-5,7,9-11,14,17-18H,6,8,12-13,25H2,1H3,(H,29,32)(H,34,35)(H4,26,27,28)/t17-,18-/m0/s1

AuxInfo 1/1/N:18,1,2,3,4,20,5,21,6,7,8,22,19,9,11,10,23,24,12,13,14,15,16,17,29,27,28,25,30,26,31,33,34,32,35,36,37/E:(26,27)(34,35)/F:m/E:m/CRV:31.5/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d9s10;d6s10;d7;d8s13;;;;;s11;;s20;s20;s15s21;s16s19;d17s22;s9s12;s17;s17;s23;s15s24;s13;s31;d15;d16;d31;s16s18;s14s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s27;s27;s28;s28;s29;s29;s30;/rC:;0,1.0058,0;5.9474,2.8939,0;5.6412,1.9419,0;.868,-.4978,0;.868,1.5138,0;5.2804,3.639,0;4.6579,1.7329,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.2972,3.43,0;3.981,2.4759,0;4.7025,-1.6408,0;3.8524,-3.879,0;7.8676,-5.3441,0;3.4922,-5.5732,0;3.2345,-1.9769,0;6.2715,-3.234,0;5.9625,-2.2829,0;6.5805,-4.1851,0;5.6536,-1.3319,0;3.5435,-2.9279,0;6.8895,-5.1362,0;2.6938,1.3169,0;8.1766,-6.2952,0;8.5368,-4.601,0;6.6046,-1.0229,0;4.4945,-2.619,0;3.6302,4.1751,0;2.6515,3.9701,0;3.9594,-.9717,0;4.8306,-4.087,0;3.942,5.1252,0;3.1833,-4.6221,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;6.4365,2.9979,0;5.9763,1.5708,0;.8677,-.9978,0;.868,2.0138,0;5.4356,4.1143,0;4.5048,1.2569,0;3.7858,.5023,0;3.0167,-5.7277,0;3.9678,-5.4187,0;3.6467,-6.0487,0;2.759,-2.1314,0;3.71,-1.8224,0;5.796,-3.3885,0;6.747,-3.0795,0;6.4381,-2.1285,0;5.487,-2.4374,0;6.1049,-4.3396,0;7.056,-4.0306,0;5.4991,-.8563,0;3.0679,-3.0824,0;8.6656,-6.3992,0;7.842,-6.6667,0;8.3823,-4.1255,0;9.0258,-4.705,0;6.9762,-1.3575,0;6.7086,-.5338,0;4.8661,-2.9536,0;

Duplicates CHEMBL103907_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103907_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103907_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103907_p0_t0.sdf

Formula	C₂₄H₂₉N₇O₅S
MW	527.6
InChIKey	GQZQAJBNKMLYQV-TUNOKVQNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	12
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.48
logP	4.5925
PSA	225.71
MR	141.199
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.95679
PM7_Total_Energy_ev	-6292.27186
PM7_Electronic_Energy_ev	-64820.73417
PM7_Dipole_Debye	6.1583
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.607
PM7_LUMO_Energy_ev	-1.273
PM7_COSMO_Area_square_ang	433.52
PM7_COSMO_Volue_cubic_ang	636.61
PM7_Electron_Affinity_ev	1.273
PM7_Ionization_Energy_ev	8.607
PM7_Energy_Gap_ev	7.334
PM7_Global_Hardness_ev	3.667
PM7_Global_Softness_ev	0.2727024815925825
PM7_Chemical_Potential_ev	-4.94
PM7_Electronigativity_ev	4.94
PM7_Back_Donation_Energy_ev	-0.91675
PM7_Electrophilicity_ev	3.327461139896373
OPENEYE_Name	methyl (2~{S})-2-[[(2~{S})-2-amino-5-guanidino-pentanoyl]amino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate
SMILES	c1ccc2c(c1)c(cn2Sc3ccccc3[N+](=O)[O-])CC(C(=O)OC)NC(=O)C(CCCN=C(N)N)N
Canonical_SMILES	COC(=O)[C@H](Cc1cn(c2c1cccc2)Sc1ccccc1[N](=O)O)NC(=O)[C@H](CCCN=C(N)N)N
InChI	1/C24H29N7O5S/c1-36-23(33)18(29-22(32)17(25)8-6-12-28-24(26)27)13-15-14-30(19-9-3-2-7-16(15)19)37-21-11-5-4-10-20(21)31(34)35/h2-5,7,9-11,14,17-18H,6,8,12-13,25H2,1H3,(H,29,32)(H4,26,27,28)/f/h29H,26-27H2
InChI_3D	1S/C24H30N7O5S/c1-36-23(33)18(29-22(32)17(25)8-6-12-28-24(26)27)13-15-14-30(19-9-3-2-7-16(15)19)37-21-11-5-4-10-20(21)31(34)35/h2-5,7,9-11,14,17-18H,6,8,12-13,25H2,1H3,(H,29,32)(H,34,35)(H4,26,27,28)/t17-,18-/m0/s1
AuxInfo	1/1/N:18,1,2,3,4,20,5,21,6,7,8,22,19,9,11,10,23,24,12,13,14,15,16,17,29,27,28,25,30,26,31,33,34,32,35,36,37/E:(26,27)(34,35)/F:m/E:m/CRV:31.5/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d9s10;d6s10;d7;d8s13;;;;;s11;;s20;s20;s15s21;s16s19;d17s22;s9s12;s17;s17;s23;s15s24;s13;s31;d15;d16;d31;s16s18;s14s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s27;s27;s28;s28;s29;s29;s30;/rC:;0,1.0058,0;5.9474,2.8939,0;5.6412,1.9419,0;.868,-.4978,0;.868,1.5138,0;5.2804,3.639,0;4.6579,1.7329,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.2972,3.43,0;3.981,2.4759,0;4.7025,-1.6408,0;3.8524,-3.879,0;7.8676,-5.3441,0;3.4922,-5.5732,0;3.2345,-1.9769,0;6.2715,-3.234,0;5.9625,-2.2829,0;6.5805,-4.1851,0;5.6536,-1.3319,0;3.5435,-2.9279,0;6.8895,-5.1362,0;2.6938,1.3169,0;8.1766,-6.2952,0;8.5368,-4.601,0;6.6046,-1.0229,0;4.4945,-2.619,0;3.6302,4.1751,0;2.6515,3.9701,0;3.9594,-.9717,0;4.8306,-4.087,0;3.942,5.1252,0;3.1833,-4.6221,0;3.0028,2.268,0;-.4327,-.2506,0;-.4337,1.2545,0;6.4365,2.9979,0;5.9763,1.5708,0;.8677,-.9978,0;.868,2.0138,0;5.4356,4.1143,0;4.5048,1.2569,0;3.7858,.5023,0;3.0167,-5.7277,0;3.9678,-5.4187,0;3.6467,-6.0487,0;2.759,-2.1314,0;3.71,-1.8224,0;5.796,-3.3885,0;6.747,-3.0795,0;6.4381,-2.1285,0;5.487,-2.4374,0;6.1049,-4.3396,0;7.056,-4.0306,0;5.4991,-.8563,0;3.0679,-3.0824,0;8.6656,-6.3992,0;7.842,-6.6667,0;8.3823,-4.1255,0;9.0258,-4.705,0;6.9762,-1.3575,0;6.7086,-.5338,0;4.8661,-2.9536,0;
Duplicates	CHEMBL103907_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103907_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103907_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103907_p0_t0.sdf