CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188652_s0_p7 (2530640)

Formula C₂₅H₄₂N₇O₅

MW 520.65

InChIKey GTWBBDNCONGYCY-AVLZIXJONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 80

Rotat_Bonds 20

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 12

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -2.36

logP 1.5317

PSA 216.31

MR 142.739

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.69359

PM7_Total_Energy_ev -6413.47087

PM7_Electronic_Energy_ev -72207.30309

PM7_Dipole_Debye 6.17204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.496

PM7_LUMO_Energy_ev -2.78

PM7_COSMO_Area_square_ang 458.58

PM7_COSMO_Volue_cubic_ang 637.59

PM7_Electron_Affinity_ev 2.78

PM7_Ionization_Energy_ev 11.496

PM7_Energy_Gap_ev 8.716

PM7_Global_Hardness_ev 4.358

PM7_Global_Softness_ev 0.22946305644791187

PM7_Chemical_Potential_ev -7.138

PM7_Electronigativity_ev 7.138

PM7_Back_Donation_Energy_ev -1.0895

PM7_Electrophilicity_ev 5.845691142726021

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

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

InChI 1/C25H41N7O5/c1-14(2)19(22(34)30-18(24(36)37)13-16-9-6-5-7-10-16)32-23(35)20(15(3)4)31-21(33)17(26)11-8-12-29-25(27)28/h5-7,9-10,14-15,17-20H,8,11-13,26H2,1-4H3,(H,30,34)(H,31,33)(H,32,35)(H,36,37)(H4,27,28,29)/p+1/fC25H42N7O5/h26,29-32H,27-28H2/q+1

InChI_3D 1S/C25H42N7O5/c1-14(2)19(22(34)30-18(24(36)37)13-16-9-6-5-7-10-16)32-23(35)20(15(3)4)31-21(33)17(26)11-8-12-29-25(27)28/h5-7,9-10,14-15,17-20,29H,8,11-13,26-28H2,1-4H3,(H,30,34)(H,31,33)(H,32,35)(H,36,37)/p+1/t17-,18-,19-,20-/m0/s1

AuxInfo 1/1/N:14,15,12,13,1,2,3,17,4,5,18,19,16,25,24,6,20,23,22,21,7,9,8,10,11,28,26,27,32,31,29,30,33,35,34,36,37/E:(1,2)(3,4)(6,7)(9,10)(27,28)(36,37)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNNNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;s6;;s17;s17;s7s18;s8;s9;s10s16;s12s13s21;s14s15s22;d11;s11;s20;s7s21;s8s22;s9s23;s11s19;d7;d8;d9;d10;s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s28;s28;s29;s30;s31;s32;s26;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.866,8.9925,0;-3.366,7.1264,0;-1.5,5.6264,0;1,4.7604,0;-5,13.4925,0;-2.366,9.1264,0;-3.366,10.1264,0;-3.5,4.6264,0;-4.5,5.6264,0;0,3.7604,0;-5.866,10.9925,0;-5.866,9.9925,0;-5.866,11.9925,0;-5.866,8.9925,0;-3.366,8.1264,0;-2.5,5.6264,0;0,4.7604,0;-3.366,9.1264,0;-3.5,5.6264,0;-4.134,12.9925,0;-5,14.4925,0;-5.866,7.9925,0;-4.366,8.1264,0;-2.5,6.6264,0;-1,4.7604,0;-5.866,12.9925,0;-4.366,9.8585,0;-4.2321,6.6264,0;-1,6.4925,0;1.5,5.6264,0;1.5,3.8944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.366,9.6264,0;-2.366,8.6264,0;-1.866,9.1264,0;-3.866,10.1264,0;-2.866,10.1264,0;-3.366,10.6264,0;-3,4.6264,0;-4,4.6264,0;-3.5,4.1264,0;-4.5,6.1264,0;-4.5,5.1264,0;-5,5.6264,0;-.5,3.7604,0;.5,3.7604,0;-5.366,10.9925,0;-6.366,10.9925,0;-6.366,9.9925,0;-5.366,9.9925,0;-5.366,11.9925,0;-6.366,11.9925,0;-6.366,8.9925,0;-2.866,8.1264,0;-2.5,5.1264,0;0,5.2604,0;-3.866,9.1264,0;-3.5,6.1264,0;-4.134,12.4925,0;-5.433,14.7425,0;-4.567,14.7425,0;-5.366,7.9925,0;-6.366,7.9925,0;-4.616,7.6934,0;-2.067,6.8764,0;-1.25,4.3274,0;-6.299,13.2425,0;-3.701,13.2425,0;-5.866,7.4925,0;

Duplicates CHEMBL5188652_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188652_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188652_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188652_s0_p7.sdf

Formula	C₂₅H₄₂N₇O₅
MW	520.65
InChIKey	GTWBBDNCONGYCY-AVLZIXJONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	80
Rotat_Bonds	20
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	12
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-2.36
logP	1.5317
PSA	216.31
MR	142.739
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.69359
PM7_Total_Energy_ev	-6413.47087
PM7_Electronic_Energy_ev	-72207.30309
PM7_Dipole_Debye	6.17204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.496
PM7_LUMO_Energy_ev	-2.78
PM7_COSMO_Area_square_ang	458.58
PM7_COSMO_Volue_cubic_ang	637.59
PM7_Electron_Affinity_ev	2.78
PM7_Ionization_Energy_ev	11.496
PM7_Energy_Gap_ev	8.716
PM7_Global_Hardness_ev	4.358
PM7_Global_Softness_ev	0.22946305644791187
PM7_Chemical_Potential_ev	-7.138
PM7_Electronigativity_ev	7.138
PM7_Back_Donation_Energy_ev	-1.0895
PM7_Electrophilicity_ev	5.845691142726021
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-azaniumyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)[O-])NC(=O)C(C(C)C)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(C)C)C(C)C)[NH3+]
InChI	1/C25H41N7O5/c1-14(2)19(22(34)30-18(24(36)37)13-16-9-6-5-7-10-16)32-23(35)20(15(3)4)31-21(33)17(26)11-8-12-29-25(27)28/h5-7,9-10,14-15,17-20H,8,11-13,26H2,1-4H3,(H,30,34)(H,31,33)(H,32,35)(H,36,37)(H4,27,28,29)/p+1/fC25H42N7O5/h26,29-32H,27-28H2/q+1
InChI_3D	1S/C25H42N7O5/c1-14(2)19(22(34)30-18(24(36)37)13-16-9-6-5-7-10-16)32-23(35)20(15(3)4)31-21(33)17(26)11-8-12-29-25(27)28/h5-7,9-10,14-15,17-20,29H,8,11-13,26-28H2,1-4H3,(H,30,34)(H,31,33)(H,32,35)(H,36,37)/p+1/t17-,18-,19-,20-/m0/s1
AuxInfo	1/1/N:14,15,12,13,1,2,3,17,4,5,18,19,16,25,24,6,20,23,22,21,7,9,8,10,11,28,26,27,32,31,29,30,33,35,34,36,37/E:(1,2)(3,4)(6,7)(9,10)(27,28)(36,37)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NNNNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;s6;;s17;s17;s7s18;s8;s9;s10s16;s12s13s21;s14s15s22;d11;s11;s20;s7s21;s8s22;s9s23;s11s19;d7;d8;d9;d10;s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s28;s28;s29;s30;s31;s32;s26;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.866,8.9925,0;-3.366,7.1264,0;-1.5,5.6264,0;1,4.7604,0;-5,13.4925,0;-2.366,9.1264,0;-3.366,10.1264,0;-3.5,4.6264,0;-4.5,5.6264,0;0,3.7604,0;-5.866,10.9925,0;-5.866,9.9925,0;-5.866,11.9925,0;-5.866,8.9925,0;-3.366,8.1264,0;-2.5,5.6264,0;0,4.7604,0;-3.366,9.1264,0;-3.5,5.6264,0;-4.134,12.9925,0;-5,14.4925,0;-5.866,7.9925,0;-4.366,8.1264,0;-2.5,6.6264,0;-1,4.7604,0;-5.866,12.9925,0;-4.366,9.8585,0;-4.2321,6.6264,0;-1,6.4925,0;1.5,5.6264,0;1.5,3.8944,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.366,9.6264,0;-2.366,8.6264,0;-1.866,9.1264,0;-3.866,10.1264,0;-2.866,10.1264,0;-3.366,10.6264,0;-3,4.6264,0;-4,4.6264,0;-3.5,4.1264,0;-4.5,6.1264,0;-4.5,5.1264,0;-5,5.6264,0;-.5,3.7604,0;.5,3.7604,0;-5.366,10.9925,0;-6.366,10.9925,0;-6.366,9.9925,0;-5.366,9.9925,0;-5.366,11.9925,0;-6.366,11.9925,0;-6.366,8.9925,0;-2.866,8.1264,0;-2.5,5.1264,0;0,5.2604,0;-3.866,9.1264,0;-3.5,6.1264,0;-4.134,12.4925,0;-5.433,14.7425,0;-4.567,14.7425,0;-5.366,7.9925,0;-6.366,7.9925,0;-4.616,7.6934,0;-2.067,6.8764,0;-1.25,4.3274,0;-6.299,13.2425,0;-3.701,13.2425,0;-5.866,7.4925,0;
Duplicates	CHEMBL5188652_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188652_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188652_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188652_s0_p7.sdf