CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187752_s0_p7 (2529688)

Formula C₂₇H₅₀N₉O₄

MW 564.75

InChIKey QQSKJRPQUZISLG-BGZAJSKMNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 90

Number_Heavy_Atoms 40

Number_Rings 1

Number_Bonds 90

Rotat_Bonds 25

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 13

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.74

logP 0.9247

PSA 249.74

MR 157.453

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 321.14504

PM7_Total_Energy_ev -6828.4201

PM7_Electronic_Energy_ev -72144.20135

PM7_Dipole_Debye 23.93737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.273

PM7_LUMO_Energy_ev -6.672

PM7_COSMO_Area_square_ang 600.06

PM7_COSMO_Volue_cubic_ang 735.78

PM7_Electron_Affinity_ev 6.672

PM7_Ionization_Energy_ev 15.273

PM7_Energy_Gap_ev 8.601

PM7_Global_Hardness_ev 4.3005

PM7_Global_Softness_ev 0.2325311010347634

PM7_Chemical_Potential_ev -10.9725

PM7_Electronigativity_ev 10.9725

PM7_Back_Donation_Energy_ev -1.075125

PM7_Electrophilicity_ev 13.997878880362748

OPENEYE_Name [amino-[[(4~{S})-5-amino-4-[[(2~{S})-7-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[(2-phenylacetyl)amino]hexanoyl]amino]heptanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium

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

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

InChI 1/C27H47N9O4/c28-15-7-2-5-12-22(26(40)35-20(24(30)38)14-9-17-33-27(31)32)36-25(39)21(13-6-8-16-29)34-23(37)18-19-10-3-1-4-11-19/h1,3-4,10-11,20-22H,2,5-9,12-18,28-29H2,(H2,30,38)(H,34,37)(H,35,40)(H,36,39)(H4,31,32,33)/p+3/fC27H50N9O4/h28-29,33-36H,30-32H2/q+3

InChI_3D 1S/C27H48N9O4/c28-15-7-2-5-12-22(26(40)35-20(24(30)38)14-9-17-33-27(31)32)36-25(39)21(13-6-8-16-29)34-23(37)18-19-10-3-1-4-11-19/h1,3-4,10-11,20-22,33H,2,5-9,12-18,28-29,31-32H2,(H2,30,38)(H,34,37)(H,35,40)(H,36,39)/p+2/t20-,21-,22-/m0/s1

AuxInfo 1/1/N:1,13,2,3,14,15,16,17,18,4,5,19,20,21,22,23,24,12,6,25,27,26,7,8,10,9,11,31,32,29,28,30,36,33,34,35,37,38,40,39/E:(3,4)(10,11)(31,32)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6s7;;s13;;s13;s15;;s14;s15;s18;s16;s17;s18;s8s21;s9s19;s10s20;d11;s8;s11;s22;s23;s7s27;s9s25;s10s26;s11s24;d7;d8;d9;d10;s1;s2;s3;s4;s5;s12;s12;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;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s28;s31;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;.5,10.6085,0;1,8.0104,0;-.866,6.5104,0;5.3301,11.2425,0;0,3.0104,0;-3,8.0104,0;-2,8.0104,0;-2.866,5.5104,0;-4,8.0104,0;-3.866,5.5104,0;2.732,10.7425,0;-1,8.0104,0;-1.866,5.5104,0;1.866,10.2425,0;-5,8.0104,0;-4.866,5.5104,0;3.5981,11.2425,0;1,9.7425,0;0,8.0104,0;-.866,5.5104,0;5.3301,10.2425,0;-.5,10.6085,0;6.1962,11.7425,0;-6,8.0104,0;-5.866,5.5104,0;-.866,4.5104,0;1.5,8.8764,0;0,7.0104,0;4.4641,11.7425,0;.866,4.5104,0;1,11.4745,0;1.5,7.1444,0;-1.7321,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-.5,3.0104,0;-3,7.5104,0;-3,8.5104,0;-2,8.5104,0;-2,7.5104,0;-2.866,6.0104,0;-2.866,5.0104,0;-4,7.5104,0;-4,8.5104,0;-3.866,5.0104,0;-3.866,6.0104,0;2.982,10.3094,0;2.482,11.1755,0;-1,8.5104,0;-1,7.5104,0;-1.866,6.0104,0;-1.866,5.0104,0;1.616,10.6755,0;2.116,9.8094,0;-5,7.5104,0;-5,8.5104,0;-4.866,5.0104,0;-4.866,6.0104,0;3.8481,10.8094,0;3.3481,11.6755,0;.567,9.4925,0;0,8.5104,0;-.366,5.5104,0;4.8971,9.9925,0;-.75,10.1755,0;-.75,11.0415,0;6.6292,11.4925,0;6.1962,12.2425,0;-6,7.5104,0;-6,8.5104,0;-5.866,5.0104,0;-5.866,6.0104,0;-1.299,4.2604,0;2,8.8764,0;.433,6.7604,0;4.4641,12.2425,0;5.7631,9.9925,0;-6.5,8.0104,0;-6.366,5.5104,0;

Duplicates CHEMBL5187752_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187752_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187752_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187752_s0_p7.sdf

Formula	C₂₇H₅₀N₉O₄
MW	564.75
InChIKey	QQSKJRPQUZISLG-BGZAJSKMNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	90
Number_Heavy_Atoms	40
Number_Rings	1
Number_Bonds	90
Rotat_Bonds	25
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	13
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.74
logP	0.9247
PSA	249.74
MR	157.453
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	321.14504
PM7_Total_Energy_ev	-6828.4201
PM7_Electronic_Energy_ev	-72144.20135
PM7_Dipole_Debye	23.93737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.273
PM7_LUMO_Energy_ev	-6.672
PM7_COSMO_Area_square_ang	600.06
PM7_COSMO_Volue_cubic_ang	735.78
PM7_Electron_Affinity_ev	6.672
PM7_Ionization_Energy_ev	15.273
PM7_Energy_Gap_ev	8.601
PM7_Global_Hardness_ev	4.3005
PM7_Global_Softness_ev	0.2325311010347634
PM7_Chemical_Potential_ev	-10.9725
PM7_Electronigativity_ev	10.9725
PM7_Back_Donation_Energy_ev	-1.075125
PM7_Electrophilicity_ev	13.997878880362748
OPENEYE_Name	[amino-[[(4~{S})-5-amino-4-[[(2~{S})-7-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[(2-phenylacetyl)amino]hexanoyl]amino]heptanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1ccc(cc1)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)CCCCC[NH3+])CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCNC(=[NH2])N)NC(=O)[C@@H](NC(=O)Cc1ccccc1)CCCC[NH3+]
InChI	1/C27H47N9O4/c28-15-7-2-5-12-22(26(40)35-20(24(30)38)14-9-17-33-27(31)32)36-25(39)21(13-6-8-16-29)34-23(37)18-19-10-3-1-4-11-19/h1,3-4,10-11,20-22H,2,5-9,12-18,28-29H2,(H2,30,38)(H,34,37)(H,35,40)(H,36,39)(H4,31,32,33)/p+3/fC27H50N9O4/h28-29,33-36H,30-32H2/q+3
InChI_3D	1S/C27H48N9O4/c28-15-7-2-5-12-22(26(40)35-20(24(30)38)14-9-17-33-27(31)32)36-25(39)21(13-6-8-16-29)34-23(37)18-19-10-3-1-4-11-19/h1,3-4,10-11,20-22,33H,2,5-9,12-18,28-29,31-32H2,(H2,30,38)(H,34,37)(H,35,40)(H,36,39)/p+2/t20-,21-,22-/m0/s1
AuxInfo	1/1/N:1,13,2,3,14,15,16,17,18,4,5,19,20,21,22,23,24,12,6,25,27,26,7,8,10,9,11,31,32,29,28,30,36,33,34,35,37,38,40,39/E:(3,4)(10,11)(31,32)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6s7;;s13;;s13;s15;;s14;s15;s18;s16;s17;s18;s8s21;s9s19;s10s20;d11;s8;s11;s22;s23;s7s27;s9s25;s10s26;s11s24;d7;d8;d9;d10;s1;s2;s3;s4;s5;s12;s12;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;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s28;s31;s32;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;.5,10.6085,0;1,8.0104,0;-.866,6.5104,0;5.3301,11.2425,0;0,3.0104,0;-3,8.0104,0;-2,8.0104,0;-2.866,5.5104,0;-4,8.0104,0;-3.866,5.5104,0;2.732,10.7425,0;-1,8.0104,0;-1.866,5.5104,0;1.866,10.2425,0;-5,8.0104,0;-4.866,5.5104,0;3.5981,11.2425,0;1,9.7425,0;0,8.0104,0;-.866,5.5104,0;5.3301,10.2425,0;-.5,10.6085,0;6.1962,11.7425,0;-6,8.0104,0;-5.866,5.5104,0;-.866,4.5104,0;1.5,8.8764,0;0,7.0104,0;4.4641,11.7425,0;.866,4.5104,0;1,11.4745,0;1.5,7.1444,0;-1.7321,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,3.0104,0;-.5,3.0104,0;-3,7.5104,0;-3,8.5104,0;-2,8.5104,0;-2,7.5104,0;-2.866,6.0104,0;-2.866,5.0104,0;-4,7.5104,0;-4,8.5104,0;-3.866,5.0104,0;-3.866,6.0104,0;2.982,10.3094,0;2.482,11.1755,0;-1,8.5104,0;-1,7.5104,0;-1.866,6.0104,0;-1.866,5.0104,0;1.616,10.6755,0;2.116,9.8094,0;-5,7.5104,0;-5,8.5104,0;-4.866,5.0104,0;-4.866,6.0104,0;3.8481,10.8094,0;3.3481,11.6755,0;.567,9.4925,0;0,8.5104,0;-.366,5.5104,0;4.8971,9.9925,0;-.75,10.1755,0;-.75,11.0415,0;6.6292,11.4925,0;6.1962,12.2425,0;-6,7.5104,0;-6,8.5104,0;-5.866,5.0104,0;-5.866,6.0104,0;-1.299,4.2604,0;2,8.8764,0;.433,6.7604,0;4.4641,12.2425,0;5.7631,9.9925,0;-6.5,8.0104,0;-6.366,5.5104,0;
Duplicates	CHEMBL5187752_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187752_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187752_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187752_s0_p7.sdf