CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188437_s0_p7 (2530414)

Formula C₂₄H₄₀N₇O₆

MW 522.62

InChIKey DFPRGDHHJLPKBX-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 -123.19268

PM7_Total_Energy_ev -6558.50532

PM7_Electronic_Energy_ev -70154.11639

PM7_Dipole_Debye 22.53554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.925

PM7_LUMO_Energy_ev -3.18

PM7_COSMO_Area_square_ang 477.9

PM7_COSMO_Volue_cubic_ang 644.62

PM7_Electron_Affinity_ev 3.18

PM7_Ionization_Energy_ev 10.925

PM7_Energy_Gap_ev 7.745

PM7_Global_Hardness_ev 3.8725

PM7_Global_Softness_ev 0.2582311168495804

PM7_Chemical_Potential_ev -7.0525

PM7_Electronigativity_ev 7.0525

PM7_Back_Donation_Energy_ev -0.968125

PM7_Electrophilicity_ev 6.4219181730148485

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

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

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

InChI 1/C24H39N7O6/c1-13(2)18(30-20(33)16(25)10-7-11-28-24(26)27)21(34)31-19(14(3)32)22(35)29-17(23(36)37)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-19,32H,7,10-12,25H2,1-3H3,(H,29,35)(H,30,33)(H,31,34)(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(30-20(33)16(25)10-7-11-28-24(26)27)21(34)31-19(14(3)32)22(35)29-17(23(36)37)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,29,35)(H,30,33)(H,31,34)(H,36,37)/p+1/t14-,16+,17-,18+,19+/m1/s1

AuxInfo 1/1/N:12,13,14,1,2,3,16,4,5,17,18,15,23,24,6,19,22,20,21,7,8,9,10,11,27,25,26,31,30,28,29,37,32,33,34,35,36/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;s7s17;s8;s9;s10s15;s12s13s20;s14s21;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;-5.866,7.2425,0;-4,5.7425,0;-1.5,4.8764,0;1,4.0104,0;-10.366,9.1085,0;-6,4.7425,0;-7,5.7425,0;-2.5,2.8764,0;0,3.0104,0;-7.866,8.2425,0;-6.866,8.2425,0;-8.866,8.2425,0;-5.866,8.2425,0;-5,5.7425,0;-2.5,4.8764,0;0,4.0104,0;-6,5.7425,0;-2.5,3.8764,0;-9.866,9.9745,0;-11.366,9.1085,0;-4.866,8.2425,0;-5,6.7425,0;-3.5,4.8764,0;-1,4.0104,0;-9.866,8.2425,0;-6.7321,6.7425,0;-3.5,6.6085,0;-1,5.7425,0;1.5,4.8764,0;1.5,3.1444,0;-3.5,3.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.5,4.7425,0;-5.5,4.7425,0;-6,4.2425,0;-7,6.2425,0;-7,5.2425,0;-7.5,5.7425,0;-3,2.8764,0;-2,2.8764,0;-2.5,2.3764,0;.5,3.0104,0;-.5,3.0104,0;-7.866,8.7425,0;-7.866,7.7425,0;-6.866,8.7425,0;-6.866,7.7425,0;-8.866,8.7425,0;-8.866,7.7425,0;-5.866,8.7425,0;-5,5.2425,0;-2.5,5.3764,0;0,4.5104,0;-6,6.2425,0;-2,3.8764,0;-10.116,10.4075,0;-11.616,8.6755,0;-11.616,9.5415,0;-4.866,7.7425,0;-4.866,8.7425,0;-4.567,6.9925,0;-3.75,4.4434,0;-1.25,3.5774,0;-10.116,7.8094,0;-3.75,3.4434,0;-9.366,9.9745,0;-4.366,8.2425,0;

Duplicates CHEMBL5188437_s0_p7;CHEMBL5191882_s0_p7;CHEMBL5194892_s0_p7;CHEMBL5198315_s0_p7;CHEMBL5199581_s0_p7;CHEMBL5200569_s0_p7;CHEMBL5205869_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188437_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188437_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188437_s0_p7.sdf

Formula	C₂₄H₄₀N₇O₆
MW	522.62
InChIKey	DFPRGDHHJLPKBX-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	-123.19268
PM7_Total_Energy_ev	-6558.50532
PM7_Electronic_Energy_ev	-70154.11639
PM7_Dipole_Debye	22.53554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.925
PM7_LUMO_Energy_ev	-3.18
PM7_COSMO_Area_square_ang	477.9
PM7_COSMO_Volue_cubic_ang	644.62
PM7_Electron_Affinity_ev	3.18
PM7_Ionization_Energy_ev	10.925
PM7_Energy_Gap_ev	7.745
PM7_Global_Hardness_ev	3.8725
PM7_Global_Softness_ev	0.2582311168495804
PM7_Chemical_Potential_ev	-7.0525
PM7_Electronigativity_ev	7.0525
PM7_Back_Donation_Energy_ev	-0.968125
PM7_Electrophilicity_ev	6.4219181730148485
OPENEYE_Name	(2~{R})-2-[[(2~{S},3~{R})-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-butanoyl]amino]-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)[O-])NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(CCCNC(=[NH2+])N)[NH3+]
Canonical_SMILES	NC(=[NH2])NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)Cc1ccccc1)[C@H](O)C)C(C)C)[NH3+]
InChI	1/C24H39N7O6/c1-13(2)18(30-20(33)16(25)10-7-11-28-24(26)27)21(34)31-19(14(3)32)22(35)29-17(23(36)37)12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-19,32H,7,10-12,25H2,1-3H3,(H,29,35)(H,30,33)(H,31,34)(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(30-20(33)16(25)10-7-11-28-24(26)27)21(34)31-19(14(3)32)22(35)29-17(23(36)37)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,29,35)(H,30,33)(H,31,34)(H,36,37)/p+1/t14-,16+,17-,18+,19+/m1/s1
AuxInfo	1/1/N:12,13,14,1,2,3,16,4,5,17,18,15,23,24,6,19,22,20,21,7,8,9,10,11,27,25,26,31,30,28,29,37,32,33,34,35,36/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;s7s17;s8;s9;s10s15;s12s13s20;s14s21;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;-5.866,7.2425,0;-4,5.7425,0;-1.5,4.8764,0;1,4.0104,0;-10.366,9.1085,0;-6,4.7425,0;-7,5.7425,0;-2.5,2.8764,0;0,3.0104,0;-7.866,8.2425,0;-6.866,8.2425,0;-8.866,8.2425,0;-5.866,8.2425,0;-5,5.7425,0;-2.5,4.8764,0;0,4.0104,0;-6,5.7425,0;-2.5,3.8764,0;-9.866,9.9745,0;-11.366,9.1085,0;-4.866,8.2425,0;-5,6.7425,0;-3.5,4.8764,0;-1,4.0104,0;-9.866,8.2425,0;-6.7321,6.7425,0;-3.5,6.6085,0;-1,5.7425,0;1.5,4.8764,0;1.5,3.1444,0;-3.5,3.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.5,4.7425,0;-5.5,4.7425,0;-6,4.2425,0;-7,6.2425,0;-7,5.2425,0;-7.5,5.7425,0;-3,2.8764,0;-2,2.8764,0;-2.5,2.3764,0;.5,3.0104,0;-.5,3.0104,0;-7.866,8.7425,0;-7.866,7.7425,0;-6.866,8.7425,0;-6.866,7.7425,0;-8.866,8.7425,0;-8.866,7.7425,0;-5.866,8.7425,0;-5,5.2425,0;-2.5,5.3764,0;0,4.5104,0;-6,6.2425,0;-2,3.8764,0;-10.116,10.4075,0;-11.616,8.6755,0;-11.616,9.5415,0;-4.866,7.7425,0;-4.866,8.7425,0;-4.567,6.9925,0;-3.75,4.4434,0;-1.25,3.5774,0;-10.116,7.8094,0;-3.75,3.4434,0;-9.366,9.9745,0;-4.366,8.2425,0;
Duplicates	CHEMBL5188437_s0_p7;CHEMBL5191882_s0_p7;CHEMBL5194892_s0_p7;CHEMBL5198315_s0_p7;CHEMBL5199581_s0_p7;CHEMBL5200569_s0_p7;CHEMBL5205869_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188437_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188437_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188437_s0_p7.sdf