CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105282_p0_t1 (5483)

Formula C₂₃H₃₈N₁₀O₄

MW 518.62

InChIKey RASUBDLWSCTFIW-SKWOAOLNNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 14

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -3.59

logP -2.1934

PSA 234.24

MR 138.836

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 180.50609

PM7_Total_Energy_ev -6368.60978

PM7_Electronic_Energy_ev -63411.80492

PM7_Dipole_Debye 8.2729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.075

PM7_LUMO_Energy_ev -4.944

PM7_COSMO_Area_square_ang 502.86

PM7_COSMO_Volue_cubic_ang 628.06

PM7_Electron_Affinity_ev 4.944

PM7_Ionization_Energy_ev 14.075

PM7_Energy_Gap_ev 9.131

PM7_Global_Hardness_ev 4.5655

PM7_Global_Softness_ev 0.21903405979629834

PM7_Chemical_Potential_ev -9.5095

PM7_Electronigativity_ev 9.5095

PM7_Back_Donation_Energy_ev -1.141375

PM7_Electrophilicity_ev 9.903689656116526

OPENEYE_Name [(5~{S})-6-amino-5-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-6-oxo-hexyl]ammonium

SMILES c1c([nH]cn1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N)CCCC[NH3+])Cc3cnc[nH]3)[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)[NH3+]

InChI 1/C23H36N10O4/c24-6-2-1-4-17(20(26)34)31-21(35)18(9-15-11-28-13-30-15)32-22(36)19-5-3-7-33(19)23(37)16(25)8-14-10-27-12-29-14/h10-13,16-19H,1-9,24-25H2,(H2,26,34)(H,27,29)(H,28,30)(H,31,35)(H,32,36)/p+2/fC23H38N10O4/h24-25,29-32H,26H2/q+2

InChI_3D 1S/C23H36N10O4/c24-6-2-1-4-17(20(26)34)31-21(35)18(9-15-11-28-13-30-15)32-22(36)19-5-3-7-33(19)23(37)16(25)8-14-10-27-12-29-14/h10-13,16-19H,1-9,24-25H2,(H2,26,34)(H,27,29)(H,28,30)(H,31,35)(H,32,36)/p+2/t16-,17-,18-,19-/m0/s1

AuxInfo 1/1/N:17,18,11,19,12,20,13,15,16,1,2,3,4,5,6,21,22,23,14,9,10,7,8,32,33,29,24,25,26,27,31,30,28,36,37,34,35/F:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;;;;;;s11;s11;s7s12;s5;s6;;s17;s17;s18;s8s15;s9s19;s10s16;s1d3;s2d4;s3s5;s4s6;s8s13s14;s9;s7s23;s10s22;s20;s21;d7;d8;d9;d10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s27;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;/rC:;-1.6594,-5.1642,0;1.3131,.9519,0;-.0458,-5.0006,0;-.3065,.9519,0;-1.4463,-4.1872,0;-2.2424,-1.0518,0;-2.5175,.618,0;-5.6889,-2.7983,0;-3.4488,-1.9533,0;-5.1084,.5807,0;-4.9013,-.3991,0;-4.2405,1.0774,0;-3.9056,-.5074,0;-1.2577,1.2606,0;-2.1138,-3.4425,0;-5.3607,-5.0102,0;-5.6718,-5.9605,0;-5.0496,-4.0598,0;-5.983,-6.9109,0;-2.2089,1.5692,0;-4.7385,-3.1094,0;-2.7813,-2.6979,0;1.0014,0,0;-.7934,-5.6672,0;.5007,1.5426,0;-.4516,-4.0818,0;-3.4956,.4097,0;-5.8946,-1.8197,0;-2.0367,-2.0304,0;-4.4274,-2.1591,0;-6.2941,-7.8613,0;-1.9002,2.5204,0;-1.4978,-.3843,0;-1.8481,-.1249,0;-6.4335,-3.4658,0;-3.1377,-1.0029,0;-.2944,-.4041,0;-2.1169,-5.3658,0;1.7888,1.1058,0;.4429,-5.1065,0;-5.5842,.4272,0;-5.3104,1.0381,0;-4.9027,-.8991,0;-5.3986,-.4504,0;-4.5337,1.4824,0;-3.8691,1.4121,0;-4.0109,-.9961,0;-1.412,.785,0;-1.1034,1.7361,0;-2.4861,-3.7763,0;-1.7415,-3.1088,0;-4.8855,-5.1657,0;-5.8359,-4.8546,0;-6.147,-5.805,0;-5.1967,-6.1161,0;-4.5744,-4.2154,0;-5.5248,-3.9042,0;-6.4582,-6.7554,0;-5.5078,-7.0665,0;-2.6844,1.7235,0;-4.2633,-3.265,0;-3.1536,-3.0317,0;.4999,2.0426,0;-.2012,-3.649,0;-6.3698,-1.6641,0;-5.5223,-1.486,0;-1.5615,-2.186,0;-4.7611,-1.7867,0;-6.7693,-7.7057,0;-5.8189,-8.0168,0;-6.4496,-8.3365,0;-2.3758,2.6747,0;-1.4246,2.3661,0;-1.7459,2.996,0;

Duplicates CHEMBL105282_p0_t1;CHEMBL105282_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105282_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105282_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105282_p0_t1.sdf

Formula	C₂₃H₃₈N₁₀O₄
MW	518.62
InChIKey	RASUBDLWSCTFIW-SKWOAOLNNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	14
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-3.59
logP	-2.1934
PSA	234.24
MR	138.836
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	180.50609
PM7_Total_Energy_ev	-6368.60978
PM7_Electronic_Energy_ev	-63411.80492
PM7_Dipole_Debye	8.2729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.075
PM7_LUMO_Energy_ev	-4.944
PM7_COSMO_Area_square_ang	502.86
PM7_COSMO_Volue_cubic_ang	628.06
PM7_Electron_Affinity_ev	4.944
PM7_Ionization_Energy_ev	14.075
PM7_Energy_Gap_ev	9.131
PM7_Global_Hardness_ev	4.5655
PM7_Global_Softness_ev	0.21903405979629834
PM7_Chemical_Potential_ev	-9.5095
PM7_Electronigativity_ev	9.5095
PM7_Back_Donation_Energy_ev	-1.141375
PM7_Electrophilicity_ev	9.903689656116526
OPENEYE_Name	[(5~{S})-6-amino-5-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1~{H}-imidazol-5-yl)propanoyl]amino]-6-oxo-hexyl]ammonium
SMILES	c1c([nH]cn1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N)CCCC[NH3+])Cc3cnc[nH]3)[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)[NH3+]
InChI	1/C23H36N10O4/c24-6-2-1-4-17(20(26)34)31-21(35)18(9-15-11-28-13-30-15)32-22(36)19-5-3-7-33(19)23(37)16(25)8-14-10-27-12-29-14/h10-13,16-19H,1-9,24-25H2,(H2,26,34)(H,27,29)(H,28,30)(H,31,35)(H,32,36)/p+2/fC23H38N10O4/h24-25,29-32H,26H2/q+2
InChI_3D	1S/C23H36N10O4/c24-6-2-1-4-17(20(26)34)31-21(35)18(9-15-11-28-13-30-15)32-22(36)19-5-3-7-33(19)23(37)16(25)8-14-10-27-12-29-14/h10-13,16-19H,1-9,24-25H2,(H2,26,34)(H,27,29)(H,28,30)(H,31,35)(H,32,36)/p+2/t16-,17-,18-,19-/m0/s1
AuxInfo	1/1/N:17,18,11,19,12,20,13,15,16,1,2,3,4,5,6,21,22,23,14,9,10,7,8,32,33,29,24,25,26,27,31,30,28,36,37,34,35/F:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;;;;;;s11;s11;s7s12;s5;s6;;s17;s17;s18;s8s15;s9s19;s10s16;s1d3;s2d4;s3s5;s4s6;s8s13s14;s9;s7s23;s10s22;s20;s21;d7;d8;d9;d10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s27;s29;s29;s30;s31;s32;s32;s32;s33;s33;s33;/rC:;-1.6594,-5.1642,0;1.3131,.9519,0;-.0458,-5.0006,0;-.3065,.9519,0;-1.4463,-4.1872,0;-2.2424,-1.0518,0;-2.5175,.618,0;-5.6889,-2.7983,0;-3.4488,-1.9533,0;-5.1084,.5807,0;-4.9013,-.3991,0;-4.2405,1.0774,0;-3.9056,-.5074,0;-1.2577,1.2606,0;-2.1138,-3.4425,0;-5.3607,-5.0102,0;-5.6718,-5.9605,0;-5.0496,-4.0598,0;-5.983,-6.9109,0;-2.2089,1.5692,0;-4.7385,-3.1094,0;-2.7813,-2.6979,0;1.0014,0,0;-.7934,-5.6672,0;.5007,1.5426,0;-.4516,-4.0818,0;-3.4956,.4097,0;-5.8946,-1.8197,0;-2.0367,-2.0304,0;-4.4274,-2.1591,0;-6.2941,-7.8613,0;-1.9002,2.5204,0;-1.4978,-.3843,0;-1.8481,-.1249,0;-6.4335,-3.4658,0;-3.1377,-1.0029,0;-.2944,-.4041,0;-2.1169,-5.3658,0;1.7888,1.1058,0;.4429,-5.1065,0;-5.5842,.4272,0;-5.3104,1.0381,0;-4.9027,-.8991,0;-5.3986,-.4504,0;-4.5337,1.4824,0;-3.8691,1.4121,0;-4.0109,-.9961,0;-1.412,.785,0;-1.1034,1.7361,0;-2.4861,-3.7763,0;-1.7415,-3.1088,0;-4.8855,-5.1657,0;-5.8359,-4.8546,0;-6.147,-5.805,0;-5.1967,-6.1161,0;-4.5744,-4.2154,0;-5.5248,-3.9042,0;-6.4582,-6.7554,0;-5.5078,-7.0665,0;-2.6844,1.7235,0;-4.2633,-3.265,0;-3.1536,-3.0317,0;.4999,2.0426,0;-.2012,-3.649,0;-6.3698,-1.6641,0;-5.5223,-1.486,0;-1.5615,-2.186,0;-4.7611,-1.7867,0;-6.7693,-7.7057,0;-5.8189,-8.0168,0;-6.4496,-8.3365,0;-2.3758,2.6747,0;-1.4246,2.3661,0;-1.7459,2.996,0;
Duplicates	CHEMBL105282_p0_t1;CHEMBL105282_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105282_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105282_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105282_p0_t1.sdf