CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105282_p7_t0 (5484)

Formula C₂₃H₃₈N₁₀O₄

MW 518.62

InChIKey RASUBDLWSCTFIW-CHZVKFQONA-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 -3.25

logP -2.1934

PSA 234.24

MR 138.836

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.17341

PM7_Total_Energy_ev -6368.49624

PM7_Electronic_Energy_ev -65311.32043

PM7_Dipole_Debye 16.35011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.603

PM7_LUMO_Energy_ev -5.127

PM7_COSMO_Area_square_ang 506.72

PM7_COSMO_Volue_cubic_ang 632.3

PM7_Electron_Affinity_ev 5.127

PM7_Ionization_Energy_ev 13.603

PM7_Energy_Gap_ev 8.476

PM7_Global_Hardness_ev 4.238

PM7_Global_Softness_ev 0.23596035865974516

PM7_Chemical_Potential_ev -9.365

PM7_Electronigativity_ev 9.365

PM7_Back_Donation_Energy_ev -1.0595

PM7_Electrophilicity_ev 10.347242213308164

OPENEYE_Name [(5~{S})-6-amino-5-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-6-oxo-hexyl]ammonium

SMILES c1c(nc[nH]1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N)CCCC[NH3+])Cc3c[nH]cn3)[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)[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/h24-25,27-28,31-32H,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:17,18,11,19,12,20,13,15,16,1,2,3,4,5,6,21,22,23,14,9,10,7,8,30,31,29,26,27,24,25,33,32,28,36,37,34,35/F:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;;;;;;s11;s11;s7s12;s5;s6;;s17;s17;s18;s8s15;s9s19;s10s16;d3s5;d4s6;s1s3;s2s4;s8s13s14;s9;s20;s21;s7s23;s10s22;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;s30;s31;s31;s32;s33;s30;s31;/rC:;5.0503,-2.6547,0;1.6196,0,0;6.4508,-3.4681,0;.3065,-.9519,0;4.8372,-3.6317,0;1.6097,-3.4145,0;-.063,-3.1572,0;2.1992,-7.233,0;2.0918,-4.8412,0;-.8324,-5.6315,0;.1634,-5.7391,0;-1.0349,-4.6523,0;.5755,-4.8262,0;-.2824,-1.7601,0;3.9221,-4.0349,0;4.4035,-7.6082,0;5.2102,-8.1991,0;3.5968,-7.0172,0;6.0169,-8.7901,0;-.8712,-2.5684,0;2.7901,-6.4263,0;3.007,-4.4381,0;1.3079,-.9519,0;5.7032,-4.1347,0;.8072,.5907,0;6.045,-2.5493,0;-.1688,-4.1516,0;1.2051,-7.1245,0;6.8236,-9.381,0;-1.6795,-1.9795,0;2.6038,-3.5229,0;1.9834,-5.8353,0;1.2066,-2.4994,0;.8511,-2.7517,0;2.6023,-8.1481,0;1.2851,-4.2503,0;-.4756,.1543,0;4.7165,-2.2824,0;2.0953,.1539,0;6.9395,-3.574,0;-.8342,-6.1315,0;-1.3299,-5.6815,0;.6382,-5.8957,0;.0576,-6.2277,0;-1.511,-4.8052,0;-1.2376,-4.1953,0;1.0074,-5.0782,0;-.6865,-1.4657,0;.1218,-2.0546,0;4.1237,-4.4925,0;3.7205,-3.5773,0;4.699,-7.2048,0;4.1081,-8.0115,0;4.9148,-8.6025,0;5.5057,-7.7958,0;3.8923,-6.6139,0;3.3013,-7.4206,0;5.7215,-9.1934,0;6.3124,-8.3867,0;-1.1656,-2.9725,0;3.0856,-6.0229,0;3.2085,-4.8956,0;.8064,1.0907,0;6.2954,-2.1165,0;.9096,-7.5279,0;1.0035,-6.667,0;6.5282,-9.7844,0;7.1191,-8.9777,0;-1.385,-1.5754,0;-1.9739,-2.3836,0;2.8993,-3.1196,0;1.5258,-6.0369,0;7.227,-9.6765,0;-2.0836,-1.6851,0;

Duplicates CHEMBL105282_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105282_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105282_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105282_p7_t0.sdf

Formula	C₂₃H₃₈N₁₀O₄
MW	518.62
InChIKey	RASUBDLWSCTFIW-CHZVKFQONA-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	-3.25
logP	-2.1934
PSA	234.24
MR	138.836
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.17341
PM7_Total_Energy_ev	-6368.49624
PM7_Electronic_Energy_ev	-65311.32043
PM7_Dipole_Debye	16.35011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.603
PM7_LUMO_Energy_ev	-5.127
PM7_COSMO_Area_square_ang	506.72
PM7_COSMO_Volue_cubic_ang	632.3
PM7_Electron_Affinity_ev	5.127
PM7_Ionization_Energy_ev	13.603
PM7_Energy_Gap_ev	8.476
PM7_Global_Hardness_ev	4.238
PM7_Global_Softness_ev	0.23596035865974516
PM7_Chemical_Potential_ev	-9.365
PM7_Electronigativity_ev	9.365
PM7_Back_Donation_Energy_ev	-1.0595
PM7_Electrophilicity_ev	10.347242213308164
OPENEYE_Name	[(5~{S})-6-amino-5-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-6-oxo-hexyl]ammonium
SMILES	c1c(nc[nH]1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N)CCCC[NH3+])Cc3c[nH]cn3)[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)[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/h24-25,27-28,31-32H,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:17,18,11,19,12,20,13,15,16,1,2,3,4,5,6,21,22,23,14,9,10,7,8,30,31,29,26,27,24,25,33,32,28,36,37,34,35/F:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;;;;;;s11;s11;s7s12;s5;s6;;s17;s17;s18;s8s15;s9s19;s10s16;d3s5;d4s6;s1s3;s2s4;s8s13s14;s9;s20;s21;s7s23;s10s22;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;s30;s31;s31;s32;s33;s30;s31;/rC:;5.0503,-2.6547,0;1.6196,0,0;6.4508,-3.4681,0;.3065,-.9519,0;4.8372,-3.6317,0;1.6097,-3.4145,0;-.063,-3.1572,0;2.1992,-7.233,0;2.0918,-4.8412,0;-.8324,-5.6315,0;.1634,-5.7391,0;-1.0349,-4.6523,0;.5755,-4.8262,0;-.2824,-1.7601,0;3.9221,-4.0349,0;4.4035,-7.6082,0;5.2102,-8.1991,0;3.5968,-7.0172,0;6.0169,-8.7901,0;-.8712,-2.5684,0;2.7901,-6.4263,0;3.007,-4.4381,0;1.3079,-.9519,0;5.7032,-4.1347,0;.8072,.5907,0;6.045,-2.5493,0;-.1688,-4.1516,0;1.2051,-7.1245,0;6.8236,-9.381,0;-1.6795,-1.9795,0;2.6038,-3.5229,0;1.9834,-5.8353,0;1.2066,-2.4994,0;.8511,-2.7517,0;2.6023,-8.1481,0;1.2851,-4.2503,0;-.4756,.1543,0;4.7165,-2.2824,0;2.0953,.1539,0;6.9395,-3.574,0;-.8342,-6.1315,0;-1.3299,-5.6815,0;.6382,-5.8957,0;.0576,-6.2277,0;-1.511,-4.8052,0;-1.2376,-4.1953,0;1.0074,-5.0782,0;-.6865,-1.4657,0;.1218,-2.0546,0;4.1237,-4.4925,0;3.7205,-3.5773,0;4.699,-7.2048,0;4.1081,-8.0115,0;4.9148,-8.6025,0;5.5057,-7.7958,0;3.8923,-6.6139,0;3.3013,-7.4206,0;5.7215,-9.1934,0;6.3124,-8.3867,0;-1.1656,-2.9725,0;3.0856,-6.0229,0;3.2085,-4.8956,0;.8064,1.0907,0;6.2954,-2.1165,0;.9096,-7.5279,0;1.0035,-6.667,0;6.5282,-9.7844,0;7.1191,-8.9777,0;-1.385,-1.5754,0;-1.9739,-2.3836,0;2.8993,-3.1196,0;1.5258,-6.0369,0;7.227,-9.6765,0;-2.0836,-1.6851,0;
Duplicates	CHEMBL105282_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105282_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105282_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105282_p7_t0.sdf