CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194503_s0_p7 (2537118)

Formula C₂₈H₅₂N₁₁O₅

MW 622.79

InChIKey IJUFAKLCPMNIBZ-CGYUODPLNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 97

Number_Heavy_Atoms 44

Number_Rings 1

Number_Bonds 97

Rotat_Bonds 28

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 16

HB_Donor 10

HB_Acceptor 5

OpenEye_HB_Donors 18

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -4.24

logP 0.5992

PSA 296.99

MR 171.281

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 315.8113

PM7_Total_Energy_ev -7645.05462

PM7_Electronic_Energy_ev -81573.08573

PM7_Dipole_Debye 16.78958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.784

PM7_LUMO_Energy_ev -6.691

PM7_COSMO_Area_square_ang 664.68

PM7_COSMO_Volue_cubic_ang 782.67

PM7_Electron_Affinity_ev 6.691

PM7_Ionization_Energy_ev 14.784

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -10.7375

PM7_Electronigativity_ev 10.7375

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 14.24612705424441

OPENEYE_Name (2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-(benzylammonio)propanoyl]amino]hexanoyl]amino]pentanoyl]amino]pentanoate

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

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

InChI 1/C28H49N11O5/c1-18(36-17-19-9-3-2-4-10-19)23(40)37-20(11-5-6-14-29)24(41)38-21(12-7-15-34-27(30)31)25(42)39-22(26(43)44)13-8-16-35-28(32)33/h2-4,9-10,18,20-22,36H,5-8,11-17,29H2,1H3,(H,37,40)(H,38,41)(H,39,42)(H,43,44)(H4,30,31,34)(H4,32,33,35)/p+3/fC28H52N11O5/h29,34-39H,30-33H2/q+3

InChI_3D 1S/C28H51N11O5/c1-18(36-17-19-9-3-2-4-10-19)23(40)37-20(11-5-6-14-29)24(41)38-21(12-7-15-34-27(30)31)25(42)39-22(26(43)44)13-8-16-35-28(32)33/h2-4,9-10,18,20-22,34-36H,5-8,11-17,29-33H2,1H3,(H,37,40)(H,38,41)(H,39,42)(H,43,44)/p+2/t18-,20-,21-,22-/m0/s1

AuxInfo 1/1/N:13,1,2,3,15,16,17,18,4,5,19,20,21,22,23,24,14,25,6,26,27,28,7,8,9,10,11,12,33,29,31,30,32,37,38,39,34,35,36,40,41,42,43,44/E:(3,4)(9,10)(30,31)(32,33)(43,44)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNN+NNNNNN+OOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;;s15;;;s15;s17;s18;s16;s17;s18;s7s13;s8s19;s9s20;s10s21;d11;d12;s11;s12;s22;s7s26;s8s27;s9s28;s11s23;s12s24;s14s25;d7;d8;d9;d10;s10;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s29;s30;s33;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,4.0104,0;-1.134,6.5104,0;-1,8.0104,0;-.134,10.2424,0;-6.5,8.8764,0;-2.5,14.0726,0;-3,3.0104,0;0,3.0104,0;.866,5.5104,0;1.866,5.5104,0;-4,8.0104,0;-2,11.4745,0;-.134,5.5104,0;-3,8.0104,0;-1.5,10.6085,0;1.866,4.5104,0;-5,8.0104,0;-2.5,12.3405,0;-2,3.0104,0;-1.134,5.5104,0;-2,8.0104,0;-1,9.7424,0;-6,9.7424,0;-1.5,14.0726,0;-7.5,8.8764,0;-3,14.9386,0;1.866,3.5104,0;-1.134,4.5104,0;-2,7.0104,0;-.5,8.8764,0;-6,8.0104,0;-3,13.2065,0;-1,3.0104,0;-2.866,4.5104,0;-.268,7.0104,0;-.5,7.1444,0;-.134,11.2424,0;.732,9.7424,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3,3.5104,0;-3,2.5104,0;-3.5,3.0104,0;0,3.5104,0;.5,3.0104,0;.866,6.0104,0;.866,5.0104,0;2.366,5.5104,0;1.866,6.0104,0;-4,7.5104,0;-4,8.5104,0;-1.567,11.7245,0;-2.433,11.2245,0;-.134,6.0104,0;-.134,5.0104,0;-3,8.5104,0;-3,7.5104,0;-1.933,10.3585,0;-1.067,10.8585,0;1.366,4.5104,0;2.366,4.5104,0;-5,7.5104,0;-5,8.5104,0;-2.933,12.0905,0;-2.067,12.5905,0;-2,2.5104,0;-1.634,5.5104,0;-2,8.5104,0;-1.433,9.4924,0;-5.5,9.7424,0;-1.25,13.6396,0;-7.75,9.3094,0;-7.75,8.4434,0;-2.75,15.3716,0;-3.5,14.9386,0;1.366,3.5104,0;2.366,3.5104,0;-.701,4.2604,0;-2.433,6.7604,0;0,8.8764,0;-6.25,7.5774,0;-3.5,13.2065,0;-1,3.5104,0;-6.25,10.1755,0;-1.25,14.5056,0;1.866,3.0104,0;-1,2.5104,0;

Duplicates CHEMBL5194503_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194503_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194503_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194503_s0_p7.sdf

Formula	C₂₈H₅₂N₁₁O₅
MW	622.79
InChIKey	IJUFAKLCPMNIBZ-CGYUODPLNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	97
Number_Heavy_Atoms	44
Number_Rings	1
Number_Bonds	97
Rotat_Bonds	28
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	16
HB_Donor	10
HB_Acceptor	5
OpenEye_HB_Donors	18
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-4.24
logP	0.5992
PSA	296.99
MR	171.281
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	315.8113
PM7_Total_Energy_ev	-7645.05462
PM7_Electronic_Energy_ev	-81573.08573
PM7_Dipole_Debye	16.78958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.784
PM7_LUMO_Energy_ev	-6.691
PM7_COSMO_Area_square_ang	664.68
PM7_COSMO_Volue_cubic_ang	782.67
PM7_Electron_Affinity_ev	6.691
PM7_Ionization_Energy_ev	14.784
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-10.7375
PM7_Electronigativity_ev	10.7375
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	14.24612705424441
OPENEYE_Name	(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-5-[[amino(azaniumylidene)methyl]amino]-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-(benzylammonio)propanoyl]amino]hexanoyl]amino]pentanoyl]amino]pentanoate
SMILES	c1ccc(cc1)C[NH2+]C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[O-])CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCCC[NH3+])C
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=[NH2])N)CCCNC(=[NH2])N)NC(=O)[C@@H]([NH2+]Cc1ccccc1)C
InChI	1/C28H49N11O5/c1-18(36-17-19-9-3-2-4-10-19)23(40)37-20(11-5-6-14-29)24(41)38-21(12-7-15-34-27(30)31)25(42)39-22(26(43)44)13-8-16-35-28(32)33/h2-4,9-10,18,20-22,36H,5-8,11-17,29H2,1H3,(H,37,40)(H,38,41)(H,39,42)(H,43,44)(H4,30,31,34)(H4,32,33,35)/p+3/fC28H52N11O5/h29,34-39H,30-33H2/q+3
InChI_3D	1S/C28H51N11O5/c1-18(36-17-19-9-3-2-4-10-19)23(40)37-20(11-5-6-14-29)24(41)38-21(12-7-15-34-27(30)31)25(42)39-22(26(43)44)13-8-16-35-28(32)33/h2-4,9-10,18,20-22,34-36H,5-8,11-17,29-33H2,1H3,(H,37,40)(H,38,41)(H,39,42)(H,43,44)/p+2/t18-,20-,21-,22-/m0/s1
AuxInfo	1/1/N:13,1,2,3,15,16,17,18,4,5,19,20,21,22,23,24,14,25,6,26,27,28,7,8,9,10,11,12,33,29,31,30,32,37,38,39,34,35,36,40,41,42,43,44/E:(3,4)(9,10)(30,31)(32,33)(43,44)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNN+NNNNNN+OOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s6;;s15;;;s15;s17;s18;s16;s17;s18;s7s13;s8s19;s9s20;s10s21;d11;d12;s11;s12;s22;s7s26;s8s27;s9s28;s11s23;s12s24;s14s25;d7;d8;d9;d10;s10;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s38;s39;s29;s30;s33;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,4.0104,0;-1.134,6.5104,0;-1,8.0104,0;-.134,10.2424,0;-6.5,8.8764,0;-2.5,14.0726,0;-3,3.0104,0;0,3.0104,0;.866,5.5104,0;1.866,5.5104,0;-4,8.0104,0;-2,11.4745,0;-.134,5.5104,0;-3,8.0104,0;-1.5,10.6085,0;1.866,4.5104,0;-5,8.0104,0;-2.5,12.3405,0;-2,3.0104,0;-1.134,5.5104,0;-2,8.0104,0;-1,9.7424,0;-6,9.7424,0;-1.5,14.0726,0;-7.5,8.8764,0;-3,14.9386,0;1.866,3.5104,0;-1.134,4.5104,0;-2,7.0104,0;-.5,8.8764,0;-6,8.0104,0;-3,13.2065,0;-1,3.0104,0;-2.866,4.5104,0;-.268,7.0104,0;-.5,7.1444,0;-.134,11.2424,0;.732,9.7424,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3,3.5104,0;-3,2.5104,0;-3.5,3.0104,0;0,3.5104,0;.5,3.0104,0;.866,6.0104,0;.866,5.0104,0;2.366,5.5104,0;1.866,6.0104,0;-4,7.5104,0;-4,8.5104,0;-1.567,11.7245,0;-2.433,11.2245,0;-.134,6.0104,0;-.134,5.0104,0;-3,8.5104,0;-3,7.5104,0;-1.933,10.3585,0;-1.067,10.8585,0;1.366,4.5104,0;2.366,4.5104,0;-5,7.5104,0;-5,8.5104,0;-2.933,12.0905,0;-2.067,12.5905,0;-2,2.5104,0;-1.634,5.5104,0;-2,8.5104,0;-1.433,9.4924,0;-5.5,9.7424,0;-1.25,13.6396,0;-7.75,9.3094,0;-7.75,8.4434,0;-2.75,15.3716,0;-3.5,14.9386,0;1.366,3.5104,0;2.366,3.5104,0;-.701,4.2604,0;-2.433,6.7604,0;0,8.8764,0;-6.25,7.5774,0;-3.5,13.2065,0;-1,3.5104,0;-6.25,10.1755,0;-1.25,14.5056,0;1.866,3.0104,0;-1,2.5104,0;
Duplicates	CHEMBL5194503_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194503_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194503_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194503_s0_p7.sdf