CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197191_s0_p7 (2540048)

Formula C₃₅H₄₇N₉O₇

MW 705.81

InChIKey FKAKFHGIXCCTGS-BWFCVPMLNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 98

Number_Heavy_Atoms 51

Number_Rings 3

Number_Bonds 100

Rotat_Bonds 26

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 16

HB_Donor 10

HB_Acceptor 7

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -2.28

logP 1.7244

PSA 291.66

MR 190.282

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.67328

PM7_Total_Energy_ev -8664.18048

PM7_Electronic_Energy_ev -104777.93239

PM7_Dipole_Debye 34.4808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.464

PM7_LUMO_Energy_ev -5.7

PM7_COSMO_Area_square_ang 599.65

PM7_COSMO_Volue_cubic_ang 860.42

PM7_Electron_Affinity_ev 5.7

PM7_Ionization_Energy_ev 12.464

PM7_Energy_Gap_ev 6.764

PM7_Global_Hardness_ev 3.382

PM7_Global_Softness_ev 0.29568302779420463

PM7_Chemical_Potential_ev -9.082

PM7_Electronigativity_ev 9.082

PM7_Back_Donation_Energy_ev -0.8455

PM7_Electrophilicity_ev 12.194370786516854

OPENEYE_Name [amino-[[(4~{R})-5-[[(1~{S})-2-[[2-[[(1~{S})-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]amino]-4-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium

SMILES c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)N)Cc2ccc(cc2)O)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(Cc3ccc(cc3)O)[NH3+]

Canonical_SMILES NC(=[NH2])NCCC[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+]

InChI 1/C35H45N9O7/c36-26(17-22-8-12-24(45)13-9-22)32(49)43-27(7-4-16-40-35(38)39)34(51)44-29(19-21-5-2-1-3-6-21)33(50)41-20-30(47)42-28(31(37)48)18-23-10-14-25(46)15-11-23/h1-3,5-6,8-15,26-29,45-46H,4,7,16-20,36H2,(H2,37,48)(H,41,50)(H,42,47)(H,43,49)(H,44,51)(H4,38,39,40)/p+2/fC35H47N9O7/h36,40-44H,37-39H2/q+2

InChI_3D 1S/C35H46N9O7/c36-26(17-22-8-12-24(45)13-9-22)32(49)43-27(7-4-16-40-35(38)39)34(51)44-29(19-21-5-2-1-3-6-21)33(50)41-20-30(47)42-28(31(37)48)18-23-10-14-25(46)15-11-23/h1-3,5-6,8-15,26-29,40,45-46H,4,7,16-20,36,38-39H2,(H2,37,48)(H,41,50)(H,42,47)(H,43,49)(H,44,51)/p+1/t26-,27+,28-,29-/m0/s1

AuxInfo 1/1/N:1,2,3,29,4,5,30,8,9,6,7,12,13,10,11,31,27,26,25,28,14,16,15,18,17,34,35,32,33,19,20,22,21,23,24,39,37,36,38,44,40,41,43,42,51,50,45,46,48,47,49/E:(2,3)(5,6)(8,9)(10,11)(12,13)(14,15)(38,39)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;s14;s15;s16;s19;;s29;s29;s20s26;s21s25;s22s27;s23s30;d24;s20;s24;s34;s21s28;s19s32;s23s33;s22s35;s24s31;d19;d20;d21;d22;d23;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s50;s51;s36;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.8276,7.107,0;6.3302,6.2395,0;-4.0955,3.6458,0;-5.5981,4.5133,0;5.3302,7.9776,0;6.8328,7.1101,0;-4.5981,2.7753,0;-6.1007,3.6428,0;0,2.0104,0;5.3301,6.2425,0;-4.5981,4.5104,0;6.3353,7.9835,0;-5.6033,2.7693,0;2.5981,4.5104,0;5.1962,4.0104,0;0,5.0104,0;-2.7321,5.7425,0;-1.5,4.8764,0;.5,10.0726,0;0,3.0104,0;4.8301,5.3764,0;-4.0981,5.3764,0;1.732,5.0104,0;0,7.4745,0;-.5,6.6085,0;.5,8.3405,0;4.3301,4.5104,0;0,4.0104,0;-3.5981,6.2425,0;-1,5.7425,0;-.5,10.0726,0;5.1962,3.0104,0;1,10.9386,0;-3.0981,7.1085,0;.866,5.5104,0;3.4641,5.0104,0;-1,4.0104,0;-1.866,6.2425,0;1,9.2066,0;2.5981,3.5104,0;6.0622,4.5104,0;-.866,5.5104,0;-2.7321,4.7425,0;-2.5,4.8764,0;6.8353,8.8495,0;-6.1033,1.9033,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3276,7.1063,0;6.5795,5.8062,0;-3.5956,3.6465,0;-5.8475,4.9467,0;5.0789,8.4099,0;7.3328,7.1086,0;-4.3469,2.343,0;-6.6007,3.6442,0;.5,3.0104,0;-.5,3.0104,0;5.2631,5.1264,0;4.3971,5.6264,0;-4.5311,5.6264,0;-3.6651,5.1264,0;1.4821,4.5774,0;1.982,5.4434,0;-.433,7.7245,0;.433,7.2245,0;-.067,6.3585,0;-.933,6.8585,0;.067,8.5905,0;.933,8.0905,0;4.0801,4.0774,0;.5,4.0104,0;-4.0311,6.4925,0;-.567,5.4925,0;-.75,9.6396,0;4.7631,2.7604,0;5.6292,2.7604,0;.75,11.3716,0;1.5,10.9386,0;-3.5311,7.3585,0;-2.6651,6.8585,0;.866,6.0104,0;3.4641,5.5104,0;-1.25,3.5774,0;-1.866,6.7425,0;1.5,9.2066,0;6.5853,9.2825,0;-5.8533,1.4703,0;-.75,10.5056,0;-2.8481,7.5415,0;

Duplicates CHEMBL5197191_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197191_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197191_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197191_s0_p7.sdf

Formula	C₃₅H₄₇N₉O₇
MW	705.81
InChIKey	FKAKFHGIXCCTGS-BWFCVPMLNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	98
Number_Heavy_Atoms	51
Number_Rings	3
Number_Bonds	100
Rotat_Bonds	26
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	16
HB_Donor	10
HB_Acceptor	7
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-2.28
logP	1.7244
PSA	291.66
MR	190.282
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.67328
PM7_Total_Energy_ev	-8664.18048
PM7_Electronic_Energy_ev	-104777.93239
PM7_Dipole_Debye	34.4808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.464
PM7_LUMO_Energy_ev	-5.7
PM7_COSMO_Area_square_ang	599.65
PM7_COSMO_Volue_cubic_ang	860.42
PM7_Electron_Affinity_ev	5.7
PM7_Ionization_Energy_ev	12.464
PM7_Energy_Gap_ev	6.764
PM7_Global_Hardness_ev	3.382
PM7_Global_Softness_ev	0.29568302779420463
PM7_Chemical_Potential_ev	-9.082
PM7_Electronigativity_ev	9.082
PM7_Back_Donation_Energy_ev	-0.8455
PM7_Electrophilicity_ev	12.194370786516854
OPENEYE_Name	[amino-[[(4~{R})-5-[[(1~{S})-2-[[2-[[(1~{S})-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]amino]-4-[[(2~{S})-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxo-pentyl]amino]methylene]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)N)Cc2ccc(cc2)O)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(Cc3ccc(cc3)O)[NH3+]
Canonical_SMILES	NC(=[NH2])NCCC[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)[NH3+]
InChI	1/C35H45N9O7/c36-26(17-22-8-12-24(45)13-9-22)32(49)43-27(7-4-16-40-35(38)39)34(51)44-29(19-21-5-2-1-3-6-21)33(50)41-20-30(47)42-28(31(37)48)18-23-10-14-25(46)15-11-23/h1-3,5-6,8-15,26-29,45-46H,4,7,16-20,36H2,(H2,37,48)(H,41,50)(H,42,47)(H,43,49)(H,44,51)(H4,38,39,40)/p+2/fC35H47N9O7/h36,40-44H,37-39H2/q+2
InChI_3D	1S/C35H46N9O7/c36-26(17-22-8-12-24(45)13-9-22)32(49)43-27(7-4-16-40-35(38)39)34(51)44-29(19-21-5-2-1-3-6-21)33(50)41-20-30(47)42-28(31(37)48)18-23-10-14-25(46)15-11-23/h1-3,5-6,8-15,26-29,40,45-46H,4,7,16-20,36,38-39H2,(H2,37,48)(H,41,50)(H,42,47)(H,43,49)(H,44,51)/p+1/t26-,27+,28-,29-/m0/s1
AuxInfo	1/1/N:1,2,3,29,4,5,30,8,9,6,7,12,13,10,11,31,27,26,25,28,14,16,15,18,17,34,35,32,33,19,20,22,21,23,24,39,37,36,38,44,40,41,43,42,51,50,45,46,48,47,49/E:(2,3)(5,6)(8,9)(10,11)(12,13)(14,15)(38,39)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+NNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;s14;s15;s16;s19;;s29;s29;s20s26;s21s25;s22s27;s23s30;d24;s20;s24;s34;s21s28;s19s32;s23s33;s22s35;s24s31;d19;d20;d21;d22;d23;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s50;s51;s36;s39;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.8276,7.107,0;6.3302,6.2395,0;-4.0955,3.6458,0;-5.5981,4.5133,0;5.3302,7.9776,0;6.8328,7.1101,0;-4.5981,2.7753,0;-6.1007,3.6428,0;0,2.0104,0;5.3301,6.2425,0;-4.5981,4.5104,0;6.3353,7.9835,0;-5.6033,2.7693,0;2.5981,4.5104,0;5.1962,4.0104,0;0,5.0104,0;-2.7321,5.7425,0;-1.5,4.8764,0;.5,10.0726,0;0,3.0104,0;4.8301,5.3764,0;-4.0981,5.3764,0;1.732,5.0104,0;0,7.4745,0;-.5,6.6085,0;.5,8.3405,0;4.3301,4.5104,0;0,4.0104,0;-3.5981,6.2425,0;-1,5.7425,0;-.5,10.0726,0;5.1962,3.0104,0;1,10.9386,0;-3.0981,7.1085,0;.866,5.5104,0;3.4641,5.0104,0;-1,4.0104,0;-1.866,6.2425,0;1,9.2066,0;2.5981,3.5104,0;6.0622,4.5104,0;-.866,5.5104,0;-2.7321,4.7425,0;-2.5,4.8764,0;6.8353,8.8495,0;-6.1033,1.9033,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.3276,7.1063,0;6.5795,5.8062,0;-3.5956,3.6465,0;-5.8475,4.9467,0;5.0789,8.4099,0;7.3328,7.1086,0;-4.3469,2.343,0;-6.6007,3.6442,0;.5,3.0104,0;-.5,3.0104,0;5.2631,5.1264,0;4.3971,5.6264,0;-4.5311,5.6264,0;-3.6651,5.1264,0;1.4821,4.5774,0;1.982,5.4434,0;-.433,7.7245,0;.433,7.2245,0;-.067,6.3585,0;-.933,6.8585,0;.067,8.5905,0;.933,8.0905,0;4.0801,4.0774,0;.5,4.0104,0;-4.0311,6.4925,0;-.567,5.4925,0;-.75,9.6396,0;4.7631,2.7604,0;5.6292,2.7604,0;.75,11.3716,0;1.5,10.9386,0;-3.5311,7.3585,0;-2.6651,6.8585,0;.866,6.0104,0;3.4641,5.5104,0;-1.25,3.5774,0;-1.866,6.7425,0;1.5,9.2066,0;6.5853,9.2825,0;-5.8533,1.4703,0;-.75,10.5056,0;-2.8481,7.5415,0;
Duplicates	CHEMBL5197191_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197191_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197191_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197191_s0_p7.sdf