CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194321_s0_p7 (2536928)

Formula C₂₈H₅₀N₉O₄

MW 576.76

InChIKey DGWFFWGYUSCWIW-ZYAJJKDVNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 91

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 92

Rotat_Bonds 22

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 13

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.96

logP 2.0551

PSA 238.71

MR 163.861

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 340.175

PM7_Total_Energy_ev -6950.80978

PM7_Electronic_Energy_ev -73698.02988

PM7_Dipole_Debye 21.82958

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.237

PM7_LUMO_Energy_ev -6.717

PM7_COSMO_Area_square_ang 606.13

PM7_COSMO_Volue_cubic_ang 744.39

PM7_Electron_Affinity_ev 6.717

PM7_Ionization_Energy_ev 15.237

PM7_Energy_Gap_ev 8.52

PM7_Global_Hardness_ev 4.26

PM7_Global_Softness_ev 0.2347417840375587

PM7_Chemical_Potential_ev -10.977

PM7_Electronigativity_ev 10.977

PM7_Back_Donation_Energy_ev -1.065

PM7_Electrophilicity_ev 14.142550352112677

OPENEYE_Name [amino-[[(4~{S})-5-amino-4-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[(2-phenylacetyl)amino]hexanoyl]amino]-3-piperidin-1-ium-4-yl-propanoyl]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)CC2CC[NH2+]CC2)CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=[NH2])N)CC1CC[NH2+]CC1)NC(=O)Cc1ccccc1

InChI 1/C28H47N9O4/c29-13-5-4-9-22(35-24(38)18-19-7-2-1-3-8-19)26(40)37-23(17-20-11-15-33-16-12-20)27(41)36-21(25(30)39)10-6-14-34-28(31)32/h1-3,7-8,20-23,33H,4-6,9-18,29H2,(H2,30,39)(H,35,38)(H,36,41)(H,37,40)(H4,31,32,34)/p+3/fC28H50N9O4/h29,33-37H,30-32H2/q+3

InChI_3D 1S/C28H48N9O4/c29-13-5-4-9-22(35-24(38)18-19-7-2-1-3-8-19)26(40)37-23(17-20-11-15-33-16-12-20)27(41)36-21(25(30)39)10-6-14-34-28(31)32/h1-3,7-8,20-23,33-34H,4-6,9-18,29,31-32H2,(H2,30,39)(H,35,38)(H,36,41)(H,37,40)/p+2/t21-,22-,23-/m0/s1

AuxInfo 1/1/N:1,2,3,19,20,21,4,5,22,23,12,13,24,25,14,15,18,17,6,16,26,28,27,7,8,10,9,11,33,31,29,32,30,37,34,35,36,38,39,41,40/E:(2,3)(7,8)(11,12)(15,16)(31,32)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s12;s13;s12s13;s6s7;s16;;s19;;s19;s21;s20;s21;s8s23;s9s18;s10s22;d11;s14s15;s8;s11;s24;s7s28;s9s26;s10s27;s11s25;d7;d8;d9;d10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s29;s30;s33;/rC:7.9069,3.0347,0;8.0825,2.0502,0;6.9685,3.3804,0;7.3118,1.4048,0;6.1979,2.735,0;6.3656,1.7439,0;4.8323,.4599,0;-.3617,-5.0194,0;.999,-2.7504,0;3.4717,-1.8092,0;2.6302,-8.3834,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;5.599,1.1019,0;1.1236,-1.3417,0;5.5224,-2.7005,0;6.1645,-3.4672,0;1.6891,-5.9107,0;4.8804,-1.9338,0;1.047,-5.1441,0;6.8065,-4.2338,0;2.3311,-6.6774,0;.405,-4.3774,0;1.7656,-2.1083,0;4.2383,-1.1672,0;1.6453,-8.5561,0;0,2.0104,0;-1.301,-4.6765,0;3.2723,-9.1501,0;7.4485,-5.0005,0;5.005,-.5251,0;1.1717,-3.7354,0;2.5323,-1.4663,0;2.9732,-7.4441,0;3.8929,.8028,0;-.189,-6.0044,0;.0596,-2.4074,0;3.6443,-2.7942,0;8.2903,3.3557,0;8.5524,1.8794,0;6.8829,3.873,0;7.3996,.9126,0;5.7287,2.9078,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;5.92,.7186,0;5.2779,1.4852,0;.7402,-1.6627,0;1.5069,-1.0206,0;5.9057,-2.3795,0;5.1391,-3.0215,0;5.7811,-3.7882,0;6.5478,-3.1461,0;2.0724,-5.5897,0;1.3057,-6.2318,0;5.2637,-1.6128,0;4.497,-2.2549,0;.6637,-5.4651,0;1.4304,-4.823,0;6.4232,-4.5549,0;7.1898,-3.9128,0;1.9478,-6.9984,0;2.7145,-6.3564,0;.084,-3.9941,0;2.0867,-2.4917,0;3.9173,-.7838,0;1.4738,-9.0258,0;-.3221,2.3928,0;-1.3874,-4.184,0;-1.6844,-4.9975,0;3.1008,-9.6198,0;3.7648,-9.0637,0;7.8319,-4.6795,0;7.7696,-5.3838,0;5.4747,-.6966,0;1.6413,-3.9068,0;2.4459,-.9738,0;3.4657,-7.3577,0;1.3242,-8.1728,0;.3221,2.3928,0;7.0652,-5.3215,0;

Duplicates CHEMBL5194321_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194321_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194321_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194321_s0_p7.sdf

Formula	C₂₈H₅₀N₉O₄
MW	576.76
InChIKey	DGWFFWGYUSCWIW-ZYAJJKDVNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	91
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	92
Rotat_Bonds	22
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	13
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.96
logP	2.0551
PSA	238.71
MR	163.861
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	340.175
PM7_Total_Energy_ev	-6950.80978
PM7_Electronic_Energy_ev	-73698.02988
PM7_Dipole_Debye	21.82958
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.237
PM7_LUMO_Energy_ev	-6.717
PM7_COSMO_Area_square_ang	606.13
PM7_COSMO_Volue_cubic_ang	744.39
PM7_Electron_Affinity_ev	6.717
PM7_Ionization_Energy_ev	15.237
PM7_Energy_Gap_ev	8.52
PM7_Global_Hardness_ev	4.26
PM7_Global_Softness_ev	0.2347417840375587
PM7_Chemical_Potential_ev	-10.977
PM7_Electronigativity_ev	10.977
PM7_Back_Donation_Energy_ev	-1.065
PM7_Electrophilicity_ev	14.142550352112677
OPENEYE_Name	[amino-[[(4~{S})-5-amino-4-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[(2-phenylacetyl)amino]hexanoyl]amino]-3-piperidin-1-ium-4-yl-propanoyl]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)CC2CC[NH2+]CC2)CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCCNC(=[NH2])N)CC1CC[NH2+]CC1)NC(=O)Cc1ccccc1
InChI	1/C28H47N9O4/c29-13-5-4-9-22(35-24(38)18-19-7-2-1-3-8-19)26(40)37-23(17-20-11-15-33-16-12-20)27(41)36-21(25(30)39)10-6-14-34-28(31)32/h1-3,7-8,20-23,33H,4-6,9-18,29H2,(H2,30,39)(H,35,38)(H,36,41)(H,37,40)(H4,31,32,34)/p+3/fC28H50N9O4/h29,33-37H,30-32H2/q+3
InChI_3D	1S/C28H48N9O4/c29-13-5-4-9-22(35-24(38)18-19-7-2-1-3-8-19)26(40)37-23(17-20-11-15-33-16-12-20)27(41)36-21(25(30)39)10-6-14-34-28(31)32/h1-3,7-8,20-23,33-34H,4-6,9-18,29,31-32H2,(H2,30,39)(H,35,38)(H,36,41)(H,37,40)/p+2/t21-,22-,23-/m0/s1
AuxInfo	1/1/N:1,2,3,19,20,21,4,5,22,23,12,13,24,25,14,15,18,17,6,16,26,28,27,7,8,10,9,11,33,31,29,32,30,37,34,35,36,38,39,41,40/E:(2,3)(7,8)(11,12)(15,16)(31,32)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;s12;s13;s12s13;s6s7;s16;;s19;;s19;s21;s20;s21;s8s23;s9s18;s10s22;d11;s14s15;s8;s11;s24;s7s28;s9s26;s10s27;s11s25;d7;d8;d9;d10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s29;s30;s33;/rC:7.9069,3.0347,0;8.0825,2.0502,0;6.9685,3.3804,0;7.3118,1.4048,0;6.1979,2.735,0;6.3656,1.7439,0;4.8323,.4599,0;-.3617,-5.0194,0;.999,-2.7504,0;3.4717,-1.8092,0;2.6302,-8.3834,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;5.599,1.1019,0;1.1236,-1.3417,0;5.5224,-2.7005,0;6.1645,-3.4672,0;1.6891,-5.9107,0;4.8804,-1.9338,0;1.047,-5.1441,0;6.8065,-4.2338,0;2.3311,-6.6774,0;.405,-4.3774,0;1.7656,-2.1083,0;4.2383,-1.1672,0;1.6453,-8.5561,0;0,2.0104,0;-1.301,-4.6765,0;3.2723,-9.1501,0;7.4485,-5.0005,0;5.005,-.5251,0;1.1717,-3.7354,0;2.5323,-1.4663,0;2.9732,-7.4441,0;3.8929,.8028,0;-.189,-6.0044,0;.0596,-2.4074,0;3.6443,-2.7942,0;8.2903,3.3557,0;8.5524,1.8794,0;6.8829,3.873,0;7.3996,.9126,0;5.7287,2.9078,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;5.92,.7186,0;5.2779,1.4852,0;.7402,-1.6627,0;1.5069,-1.0206,0;5.9057,-2.3795,0;5.1391,-3.0215,0;5.7811,-3.7882,0;6.5478,-3.1461,0;2.0724,-5.5897,0;1.3057,-6.2318,0;5.2637,-1.6128,0;4.497,-2.2549,0;.6637,-5.4651,0;1.4304,-4.823,0;6.4232,-4.5549,0;7.1898,-3.9128,0;1.9478,-6.9984,0;2.7145,-6.3564,0;.084,-3.9941,0;2.0867,-2.4917,0;3.9173,-.7838,0;1.4738,-9.0258,0;-.3221,2.3928,0;-1.3874,-4.184,0;-1.6844,-4.9975,0;3.1008,-9.6198,0;3.7648,-9.0637,0;7.8319,-4.6795,0;7.7696,-5.3838,0;5.4747,-.6966,0;1.6413,-3.9068,0;2.4459,-.9738,0;3.4657,-7.3577,0;1.3242,-8.1728,0;.3221,2.3928,0;7.0652,-5.3215,0;
Duplicates	CHEMBL5194321_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194321_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194321_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194321_s0_p7.sdf