CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190523_s0_p7 (2532759)

Formula C₂₄H₄₀N₇O₆

MW 522.62

InChIKey FFGDLNDBMYGOES-MDHXUXLZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 78

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 13

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -3.29

logP 0.2565

PSA 236.54

MR 139.093

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.31523

PM7_Total_Energy_ev -6557.12058

PM7_Electronic_Energy_ev -70058.30627

PM7_Dipole_Debye 40.69584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.249

PM7_LUMO_Energy_ev -4.134

PM7_COSMO_Area_square_ang 475.27

PM7_COSMO_Volue_cubic_ang 654.04

PM7_Electron_Affinity_ev 4.134

PM7_Ionization_Energy_ev 9.249

PM7_Energy_Gap_ev 5.115

PM7_Global_Hardness_ev 2.5575

PM7_Global_Softness_ev 0.39100684261974583

PM7_Chemical_Potential_ev -6.6915

PM7_Electronigativity_ev 6.6915

PM7_Back_Donation_Energy_ev -0.639375

PM7_Electrophilicity_ev 8.753894868035191

OPENEYE_Name (2~{R})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{R})-2-[[(2~{R},3~{S})-2-[[(2~{R})-2-azaniumyl-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]pentanoate

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])CCCNC(=[NH2+])N)C(C)C)C(C)O)[NH3+]

Canonical_SMILES NC(=[NH2])NCCC[C@H](C(=O)O)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](O)C)NC(=O)[C@@H](Cc1ccccc1)[NH3+]

InChI 1/C24H39N7O6/c1-13(2)18(21(34)29-17(23(36)37)10-7-11-28-24(26)27)30-22(35)19(14(3)32)31-20(33)16(25)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-19,32H,7,10-12,25H2,1-3H3,(H,29,34)(H,30,35)(H,31,33)(H,36,37)(H4,26,27,28)/p+1/fC24H40N7O6/h25,28-31H,26-27H2/q+1

InChI_3D 1S/C24H40N7O6/c1-13(2)18(21(34)29-17(23(36)37)10-7-11-28-24(26)27)30-22(35)19(14(3)32)31-20(33)16(25)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-19,28,32H,7,10-12,25-27H2,1-3H3,(H,29,34)(H,30,35)(H,31,33)(H,36,37)/p+1/t14-,16+,17+,18+,19+/m0/s1

AuxInfo 1/1/N:12,13,14,1,2,3,16,4,5,17,18,15,23,24,6,19,22,21,20,7,9,8,10,11,27,25,26,31,30,29,28,37,32,34,33,35,36/E:(1,2)(5,6)(8,9)(26,27)(36,37)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNNNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s6;;s16;s16;s7s15;s8;s9;s10s17;s12s13s21;s14s20;d11;s11;s19;s7s20;s8s21;s9s22;s11s18;d7;d8;d9;d10;s10;s24;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s29;s30;s31;s37;s25;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.7604,0;-2.5,4.8944,0;-4.366,6.3944,0;-6.866,5.5283,0;-6.7321,1.0283,0;-2.366,7.3944,0;-3.366,8.3944,0;-2.5,1.8944,0;0,3.7604,0;-5.866,3.5283,0;-5.866,4.5283,0;-5.866,2.5283,0;0,4.7604,0;-2.5,3.8944,0;-3.366,6.3944,0;-5.866,5.5283,0;-3.366,7.3944,0;-2.5,2.8944,0;-6.7321,.0283,0;-7.5981,1.5283,0;0,5.7604,0;-1.5,3.8944,0;-3.366,5.3944,0;-4.866,5.5283,0;-5.866,1.5283,0;-1.5,5.6264,0;-1.634,5.3944,0;-4.866,7.2604,0;-7.366,6.3944,0;-7.366,4.6623,0;-3.5,2.8944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.366,6.8944,0;-2.366,7.8944,0;-1.866,7.3944,0;-2.866,8.3944,0;-3.866,8.3944,0;-3.366,8.8944,0;-2,1.8944,0;-3,1.8944,0;-2.5,1.3944,0;.5,3.7604,0;-.5,3.7604,0;-6.366,3.5283,0;-5.366,3.5283,0;-6.366,4.5283,0;-5.366,4.5283,0;-6.366,2.5283,0;-5.366,2.5283,0;.5,4.7604,0;-3,3.8944,0;-2.866,6.3944,0;-5.866,6.0283,0;-3.866,7.3944,0;-2,2.8944,0;-6.299,-.2217,0;-7.5981,2.0283,0;-8.0311,1.2783,0;.5,5.7604,0;-.5,5.7604,0;-1.25,3.4614,0;-3.799,5.1444,0;-4.616,5.0953,0;-5.433,1.2783,0;-3.75,2.4614,0;-7.1651,-.2217,0;0,6.2604,0;

Duplicates CHEMBL5190523_s0_p7;CHEMBL5201853_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190523_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190523_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190523_s0_p7.sdf

Formula	C₂₄H₄₀N₇O₆
MW	522.62
InChIKey	FFGDLNDBMYGOES-MDHXUXLZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	78
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	13
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-3.29
logP	0.2565
PSA	236.54
MR	139.093
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.31523
PM7_Total_Energy_ev	-6557.12058
PM7_Electronic_Energy_ev	-70058.30627
PM7_Dipole_Debye	40.69584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.249
PM7_LUMO_Energy_ev	-4.134
PM7_COSMO_Area_square_ang	475.27
PM7_COSMO_Volue_cubic_ang	654.04
PM7_Electron_Affinity_ev	4.134
PM7_Ionization_Energy_ev	9.249
PM7_Energy_Gap_ev	5.115
PM7_Global_Hardness_ev	2.5575
PM7_Global_Softness_ev	0.39100684261974583
PM7_Chemical_Potential_ev	-6.6915
PM7_Electronigativity_ev	6.6915
PM7_Back_Donation_Energy_ev	-0.639375
PM7_Electrophilicity_ev	8.753894868035191
OPENEYE_Name	(2~{R})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{R})-2-[[(2~{R},3~{S})-2-[[(2~{R})-2-azaniumyl-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-methyl-butanoyl]amino]pentanoate
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])CCCNC(=[NH2+])N)C(C)C)C(C)O)[NH3+]
Canonical_SMILES	NC(=[NH2])NCCC[C@H](C(=O)O)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]([C@@H](O)C)NC(=O)[C@@H](Cc1ccccc1)[NH3+]
InChI	1/C24H39N7O6/c1-13(2)18(21(34)29-17(23(36)37)10-7-11-28-24(26)27)30-22(35)19(14(3)32)31-20(33)16(25)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-19,32H,7,10-12,25H2,1-3H3,(H,29,34)(H,30,35)(H,31,33)(H,36,37)(H4,26,27,28)/p+1/fC24H40N7O6/h25,28-31H,26-27H2/q+1
InChI_3D	1S/C24H40N7O6/c1-13(2)18(21(34)29-17(23(36)37)10-7-11-28-24(26)27)30-22(35)19(14(3)32)31-20(33)16(25)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-19,28,32H,7,10-12,25-27H2,1-3H3,(H,29,34)(H,30,35)(H,31,33)(H,36,37)/p+1/t14-,16+,17+,18+,19+/m0/s1
AuxInfo	1/1/N:12,13,14,1,2,3,16,4,5,17,18,15,23,24,6,19,22,21,20,7,9,8,10,11,27,25,26,31,30,29,28,37,32,34,33,35,36/E:(1,2)(5,6)(8,9)(26,27)(36,37)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNNNOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s6;;s16;s16;s7s15;s8;s9;s10s17;s12s13s21;s14s20;d11;s11;s19;s7s20;s8s21;s9s22;s11s18;d7;d8;d9;d10;s10;s24;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s29;s30;s31;s37;s25;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,4.7604,0;-2.5,4.8944,0;-4.366,6.3944,0;-6.866,5.5283,0;-6.7321,1.0283,0;-2.366,7.3944,0;-3.366,8.3944,0;-2.5,1.8944,0;0,3.7604,0;-5.866,3.5283,0;-5.866,4.5283,0;-5.866,2.5283,0;0,4.7604,0;-2.5,3.8944,0;-3.366,6.3944,0;-5.866,5.5283,0;-3.366,7.3944,0;-2.5,2.8944,0;-6.7321,.0283,0;-7.5981,1.5283,0;0,5.7604,0;-1.5,3.8944,0;-3.366,5.3944,0;-4.866,5.5283,0;-5.866,1.5283,0;-1.5,5.6264,0;-1.634,5.3944,0;-4.866,7.2604,0;-7.366,6.3944,0;-7.366,4.6623,0;-3.5,2.8944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.366,6.8944,0;-2.366,7.8944,0;-1.866,7.3944,0;-2.866,8.3944,0;-3.866,8.3944,0;-3.366,8.8944,0;-2,1.8944,0;-3,1.8944,0;-2.5,1.3944,0;.5,3.7604,0;-.5,3.7604,0;-6.366,3.5283,0;-5.366,3.5283,0;-6.366,4.5283,0;-5.366,4.5283,0;-6.366,2.5283,0;-5.366,2.5283,0;.5,4.7604,0;-3,3.8944,0;-2.866,6.3944,0;-5.866,6.0283,0;-3.866,7.3944,0;-2,2.8944,0;-6.299,-.2217,0;-7.5981,2.0283,0;-8.0311,1.2783,0;.5,5.7604,0;-.5,5.7604,0;-1.25,3.4614,0;-3.799,5.1444,0;-4.616,5.0953,0;-5.433,1.2783,0;-3.75,2.4614,0;-7.1651,-.2217,0;0,6.2604,0;
Duplicates	CHEMBL5190523_s0_p7;CHEMBL5201853_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190523_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190523_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190523_s0_p7.sdf