CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189010_s0_p7 (2531040)

Formula C₂₆H₄₈N₁₁O₃

MW 562.74

InChIKey ZUUPIXTWGWWQGK-GXIDIRNGNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 88

Number_Heavy_Atoms 40

Number_Rings 1

Number_Bonds 88

Rotat_Bonds 22

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 14

HB_Donor 8

HB_Acceptor 3

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.96

logP 4.5164

PSA 267.48

MR 159.031

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 383.53983

PM7_Total_Energy_ev -6755.65002

PM7_Electronic_Energy_ev -70801.16774

PM7_Dipole_Debye 16.98728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.408

PM7_LUMO_Energy_ev -7.195

PM7_COSMO_Area_square_ang 600.64

PM7_COSMO_Volue_cubic_ang 723.17

PM7_Electron_Affinity_ev 7.195

PM7_Ionization_Energy_ev 15.408

PM7_Energy_Gap_ev 8.213

PM7_Global_Hardness_ev 4.1065

PM7_Global_Softness_ev 0.24351637647631802

PM7_Chemical_Potential_ev -11.3015

PM7_Electronigativity_ev 11.3015

PM7_Back_Donation_Energy_ev -1.026625

PM7_Electrophilicity_ev 15.551430932667722

OPENEYE_Name [amino-[4-[[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-2-[5-[[amino(azaniumylidene)methyl]amino]pentanoylamino]-3,3-dimethyl-butanoyl]amino]pentanoyl]amino]methyl]phenyl]methylene]ammonium

SMILES c1cc(ccc1C(=[NH2+])N)CNC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(C(C)(C)C)NC(=O)CCCCNC(=[NH2+])N

Canonical_SMILES O=C(N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=[NH2])N)CCCNC(=[NH2])N)CCCCNC(=[NH2])N

InChI 1/C26H45N11O3/c1-26(2,3)20(37-19(38)8-4-5-13-33-24(29)30)23(40)36-18(7-6-14-34-25(31)32)22(39)35-15-16-9-11-17(12-10-16)21(27)28/h9-12,18,20H,4-8,13-15H2,1-3H3,(H3,27,28)(H,35,39)(H,36,40)(H,37,38)(H4,29,30,33)(H4,31,32,34)/p+3/fC26H48N11O3/h33-37H,27-32H2/q+3

InChI_3D 1S/C26H48N11O3/c1-26(2,3)20(37-19(38)8-4-5-13-33-24(29)30)23(40)36-18(7-6-14-34-25(31)32)22(39)35-15-16-9-11-17(12-10-16)21(27)28/h9-12,18,20,33-34H,4-8,13-15,27-32H2,1-3H3,(H,35,39)(H,36,40)(H,37,38)/t18-,20+/m0/s1

AuxInfo 1/1/N:13,14,15,18,19,20,21,17,3,4,1,2,22,23,16,6,5,24,8,25,7,9,10,11,12,26,27,30,28,31,29,32,36,37,33,35,34,38,39,40/E:(1,2,3)(9,10)(11,12)(27,28)(29,30)(31,32)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+NNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;;;;;s6;s8;s17;s18;;s20;s19;s20;s9s21;s10;s13s14s15s25;d7;d11;d12;s7;s11;s12;s9s16;s8s25;s10s24;s11s22;s12s23;d8;d9;d10;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s28;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s27;s28;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;4.2321,3.1444,0;.866,4.5104,0;2.366,4.6444,0;3.366,-2.3556,0;1.732,10.0104,0;5.366,4.6444,0;4.366,5.6444,0;4.366,3.6444,0;0,3.0104,0;4.2321,2.1444,0;4.2321,1.1444,0;4.2321,.1444,0;.866,7.5104,0;.866,6.5104,0;4.2321,-.8556,0;.866,8.5104,0;.866,5.5104,0;3.366,4.6444,0;4.366,4.6444,0;-.866,-1.5,0;2.5,-1.8556,0;2.5981,9.5104,0;.866,-1.5,0;3.366,-3.3556,0;1.732,11.0104,0;0,4.0104,0;3.366,3.6444,0;1.866,5.5104,0;4.2321,-1.8556,0;.866,9.5104,0;5.0981,3.6444,0;1.7321,4.0104,0;1.866,3.7783,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.366,4.1444,0;5.366,5.1444,0;5.866,4.6444,0;4.866,5.6444,0;3.866,5.6444,0;4.366,6.1444,0;3.866,3.6444,0;4.866,3.6444,0;4.366,3.1444,0;.5,3.0104,0;-.5,3.0104,0;3.7321,2.1444,0;4.7321,2.1444,0;3.7321,1.1444,0;4.7321,1.1444,0;3.7321,.1444,0;4.7321,.1444,0;1.366,7.5104,0;.366,7.5104,0;.366,6.5104,0;1.366,6.5104,0;3.7321,-.8556,0;4.7321,-.8556,0;1.366,8.5104,0;.366,8.5104,0;.366,5.5104,0;3.366,5.1444,0;-.866,-2,0;2.5,-1.3556,0;2.5981,9.0104,0;1.299,-1.25,0;.866,-2,0;2.933,-3.6056,0;3.799,-3.6056,0;2.1651,11.2604,0;1.299,11.2604,0;-.433,4.2604,0;2.933,3.3944,0;2.116,5.9434,0;4.6651,-2.1056,0;.433,9.7604,0;-1.299,-1.25,0;2.067,-2.1056,0;3.0311,9.7604,0;

Duplicates CHEMBL5189010_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189010_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189010_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189010_s0_p7.sdf

Formula	C₂₆H₄₈N₁₁O₃
MW	562.74
InChIKey	ZUUPIXTWGWWQGK-GXIDIRNGNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	88
Number_Heavy_Atoms	40
Number_Rings	1
Number_Bonds	88
Rotat_Bonds	22
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	14
HB_Donor	8
HB_Acceptor	3
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.96
logP	4.5164
PSA	267.48
MR	159.031
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	383.53983
PM7_Total_Energy_ev	-6755.65002
PM7_Electronic_Energy_ev	-70801.16774
PM7_Dipole_Debye	16.98728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.408
PM7_LUMO_Energy_ev	-7.195
PM7_COSMO_Area_square_ang	600.64
PM7_COSMO_Volue_cubic_ang	723.17
PM7_Electron_Affinity_ev	7.195
PM7_Ionization_Energy_ev	15.408
PM7_Energy_Gap_ev	8.213
PM7_Global_Hardness_ev	4.1065
PM7_Global_Softness_ev	0.24351637647631802
PM7_Chemical_Potential_ev	-11.3015
PM7_Electronigativity_ev	11.3015
PM7_Back_Donation_Energy_ev	-1.026625
PM7_Electrophilicity_ev	15.551430932667722
OPENEYE_Name	[amino-[4-[[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-2-[5-[[amino(azaniumylidene)methyl]amino]pentanoylamino]-3,3-dimethyl-butanoyl]amino]pentanoyl]amino]methyl]phenyl]methylene]ammonium
SMILES	c1cc(ccc1C(=[NH2+])N)CNC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(C(C)(C)C)NC(=O)CCCCNC(=[NH2+])N
Canonical_SMILES	O=C(N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=[NH2])N)CCCNC(=[NH2])N)CCCCNC(=[NH2])N
InChI	1/C26H45N11O3/c1-26(2,3)20(37-19(38)8-4-5-13-33-24(29)30)23(40)36-18(7-6-14-34-25(31)32)22(39)35-15-16-9-11-17(12-10-16)21(27)28/h9-12,18,20H,4-8,13-15H2,1-3H3,(H3,27,28)(H,35,39)(H,36,40)(H,37,38)(H4,29,30,33)(H4,31,32,34)/p+3/fC26H48N11O3/h33-37H,27-32H2/q+3
InChI_3D	1S/C26H48N11O3/c1-26(2,3)20(37-19(38)8-4-5-13-33-24(29)30)23(40)36-18(7-6-14-34-25(31)32)22(39)35-15-16-9-11-17(12-10-16)21(27)28/h9-12,18,20,33-34H,4-8,13-15,27-32H2,1-3H3,(H,35,39)(H,36,40)(H,37,38)/t18-,20+/m0/s1
AuxInfo	1/1/N:13,14,15,18,19,20,21,17,3,4,1,2,22,23,16,6,5,24,8,25,7,9,10,11,12,26,27,30,28,31,29,32,36,37,33,35,34,38,39,40/E:(1,2,3)(9,10)(11,12)(27,28)(29,30)(31,32)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+NNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;;;;;s6;s8;s17;s18;;s20;s19;s20;s9s21;s10;s13s14s15s25;d7;d11;d12;s7;s11;s12;s9s16;s8s25;s10s24;s11s22;s12s23;d8;d9;d10;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s27;s28;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s27;s28;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;4.2321,3.1444,0;.866,4.5104,0;2.366,4.6444,0;3.366,-2.3556,0;1.732,10.0104,0;5.366,4.6444,0;4.366,5.6444,0;4.366,3.6444,0;0,3.0104,0;4.2321,2.1444,0;4.2321,1.1444,0;4.2321,.1444,0;.866,7.5104,0;.866,6.5104,0;4.2321,-.8556,0;.866,8.5104,0;.866,5.5104,0;3.366,4.6444,0;4.366,4.6444,0;-.866,-1.5,0;2.5,-1.8556,0;2.5981,9.5104,0;.866,-1.5,0;3.366,-3.3556,0;1.732,11.0104,0;0,4.0104,0;3.366,3.6444,0;1.866,5.5104,0;4.2321,-1.8556,0;.866,9.5104,0;5.0981,3.6444,0;1.7321,4.0104,0;1.866,3.7783,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.366,4.1444,0;5.366,5.1444,0;5.866,4.6444,0;4.866,5.6444,0;3.866,5.6444,0;4.366,6.1444,0;3.866,3.6444,0;4.866,3.6444,0;4.366,3.1444,0;.5,3.0104,0;-.5,3.0104,0;3.7321,2.1444,0;4.7321,2.1444,0;3.7321,1.1444,0;4.7321,1.1444,0;3.7321,.1444,0;4.7321,.1444,0;1.366,7.5104,0;.366,7.5104,0;.366,6.5104,0;1.366,6.5104,0;3.7321,-.8556,0;4.7321,-.8556,0;1.366,8.5104,0;.366,8.5104,0;.366,5.5104,0;3.366,5.1444,0;-.866,-2,0;2.5,-1.3556,0;2.5981,9.0104,0;1.299,-1.25,0;.866,-2,0;2.933,-3.6056,0;3.799,-3.6056,0;2.1651,11.2604,0;1.299,11.2604,0;-.433,4.2604,0;2.933,3.3944,0;2.116,5.9434,0;4.6651,-2.1056,0;.433,9.7604,0;-1.299,-1.25,0;2.067,-2.1056,0;3.0311,9.7604,0;
Duplicates	CHEMBL5189010_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189010_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189010_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189010_s0_p7.sdf