CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197191_s0_p0 (2540047)

Formula C₃₅H₄₅N₉O₇

MW 703.8

InChIKey FKAKFHGIXCCTGS-OTAQVACPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 51

Number_Rings 3

Number_Bonds 98

Rotat_Bonds 26

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 16

HB_Donor 10

HB_Acceptor 7

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -2.28

logP 2.9273

PSA 287.87

MR 188.061

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.07449

PM7_Total_Energy_ev -8650.72163

PM7_Electronic_Energy_ev -104078.72702

PM7_Dipole_Debye 3.66594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -0.332

PM7_COSMO_Area_square_ang 600.09

PM7_COSMO_Volue_cubic_ang 879.08

PM7_Electron_Affinity_ev 0.332

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 8.718

PM7_Global_Hardness_ev 4.359

PM7_Global_Softness_ev 0.22941041523285158

PM7_Chemical_Potential_ev -4.691

PM7_Electronigativity_ev 4.691

PM7_Back_Donation_Energy_ev -1.08975

PM7_Electrophilicity_ev 2.524143266804313

OPENEYE_Name (2~{R})-~{N}-[(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]-2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanamide

SMILES c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)N)Cc2ccc(cc2)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc3ccc(cc3)O)N

Canonical_SMILES NC(=N)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)N

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)/f/h38,40-44H,37,39H2

InChI_3D 1S/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)/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:(2,3)(5,6)(8,9)(10,11)(12,13)(14,15)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;s14;s15;s16;s19;;s29;s29;s20s26;s21s25;s22s27;s23s30;w24;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;/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;4.2335,9.8739,0;2.4985,9.8739,0;-5.3302,7.9776,0;-6.8328,7.1101,0;4.2335,10.8791,0;2.4985,10.8791,0;0,2.0104,0;-5.3301,6.2425,0;3.366,9.3764,0;-6.3353,7.9835,0;3.366,11.3868,0;-2.5981,4.5104,0;-5.1962,4.0104,0;0,5.0104,0;3.366,6.3764,0;1.5,4.8764,0;4.366,1.3764,0;0,3.0104,0;-4.8301,5.3764,0;3.366,8.3764,0;-1.7321,5.0104,0;3.5,3.8764,0;3.5,4.8764,0;3.5,2.8764,0;-4.3301,4.5104,0;0,4.0104,0;3.366,7.3764,0;2.5,4.8764,0;5.2321,1.8764,0;-5.1962,3.0104,0;4.366,.3764,0;4.366,7.3764,0;-.866,5.5104,0;-3.4641,5.0104,0;1,4.0104,0;2.5,5.8764,0;3.5,1.8764,0;-2.5981,3.5104,0;-6.0622,4.5104,0;.866,5.5104,0;4.232,5.8764,0;1,5.7425,0;-6.8353,8.8495,0;3.366,12.3868,0;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;4.6662,9.6233,0;2.0659,9.6233,0;-5.0789,8.4099,0;-7.3328,7.1086,0;4.6673,11.1278,0;2.0648,11.1278,0;-.5,3.0104,0;.5,3.0104,0;-5.2631,5.1264,0;-4.3971,5.6264,0;2.866,8.3764,0;3.866,8.3764,0;-1.4821,4.5774,0;-1.9821,5.4434,0;4,3.8764,0;3,3.8764,0;3.5,5.3764,0;4,4.8764,0;4,2.8764,0;3,2.8764,0;-4.0801,4.0774,0;-.5,4.0104,0;2.866,7.3764,0;2.5,4.3764,0;5.2321,2.3764,0;-5.6292,2.7604,0;-4.7631,2.7604,0;4.799,.1264,0;3.933,.1264,0;4.616,6.9434,0;4.616,7.8094,0;-.866,6.0104,0;-3.4641,5.5104,0;1.25,3.5774,0;2.067,6.1264,0;3.067,1.6264,0;-6.5853,9.2825,0;3.799,12.6368,0;

Duplicates CHEMBL5197191_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197191_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197191_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197191_s0_p0.sdf

Formula	C₃₅H₄₅N₉O₇
MW	703.8
InChIKey	FKAKFHGIXCCTGS-OTAQVACPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	51
Number_Rings	3
Number_Bonds	98
Rotat_Bonds	26
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	16
HB_Donor	10
HB_Acceptor	7
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-2.28
logP	2.9273
PSA	287.87
MR	188.061
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.07449
PM7_Total_Energy_ev	-8650.72163
PM7_Electronic_Energy_ev	-104078.72702
PM7_Dipole_Debye	3.66594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-0.332
PM7_COSMO_Area_square_ang	600.09
PM7_COSMO_Volue_cubic_ang	879.08
PM7_Electron_Affinity_ev	0.332
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	8.718
PM7_Global_Hardness_ev	4.359
PM7_Global_Softness_ev	0.22941041523285158
PM7_Chemical_Potential_ev	-4.691
PM7_Electronigativity_ev	4.691
PM7_Back_Donation_Energy_ev	-1.08975
PM7_Electrophilicity_ev	2.524143266804313
OPENEYE_Name	(2~{R})-~{N}-[(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]-2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanamide
SMILES	c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)N)Cc2ccc(cc2)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc3ccc(cc3)O)N
Canonical_SMILES	NC(=N)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)N
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)/f/h38,40-44H,37,39H2
InChI_3D	1S/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)/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:(2,3)(5,6)(8,9)(10,11)(12,13)(14,15)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;s14;s15;s16;s19;;s29;s29;s20s26;s21s25;s22s27;s23s30;w24;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;/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;4.2335,9.8739,0;2.4985,9.8739,0;-5.3302,7.9776,0;-6.8328,7.1101,0;4.2335,10.8791,0;2.4985,10.8791,0;0,2.0104,0;-5.3301,6.2425,0;3.366,9.3764,0;-6.3353,7.9835,0;3.366,11.3868,0;-2.5981,4.5104,0;-5.1962,4.0104,0;0,5.0104,0;3.366,6.3764,0;1.5,4.8764,0;4.366,1.3764,0;0,3.0104,0;-4.8301,5.3764,0;3.366,8.3764,0;-1.7321,5.0104,0;3.5,3.8764,0;3.5,4.8764,0;3.5,2.8764,0;-4.3301,4.5104,0;0,4.0104,0;3.366,7.3764,0;2.5,4.8764,0;5.2321,1.8764,0;-5.1962,3.0104,0;4.366,.3764,0;4.366,7.3764,0;-.866,5.5104,0;-3.4641,5.0104,0;1,4.0104,0;2.5,5.8764,0;3.5,1.8764,0;-2.5981,3.5104,0;-6.0622,4.5104,0;.866,5.5104,0;4.232,5.8764,0;1,5.7425,0;-6.8353,8.8495,0;3.366,12.3868,0;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;4.6662,9.6233,0;2.0659,9.6233,0;-5.0789,8.4099,0;-7.3328,7.1086,0;4.6673,11.1278,0;2.0648,11.1278,0;-.5,3.0104,0;.5,3.0104,0;-5.2631,5.1264,0;-4.3971,5.6264,0;2.866,8.3764,0;3.866,8.3764,0;-1.4821,4.5774,0;-1.9821,5.4434,0;4,3.8764,0;3,3.8764,0;3.5,5.3764,0;4,4.8764,0;4,2.8764,0;3,2.8764,0;-4.0801,4.0774,0;-.5,4.0104,0;2.866,7.3764,0;2.5,4.3764,0;5.2321,2.3764,0;-5.6292,2.7604,0;-4.7631,2.7604,0;4.799,.1264,0;3.933,.1264,0;4.616,6.9434,0;4.616,7.8094,0;-.866,6.0104,0;-3.4641,5.5104,0;1.25,3.5774,0;2.067,6.1264,0;3.067,1.6264,0;-6.5853,9.2825,0;3.799,12.6368,0;
Duplicates	CHEMBL5197191_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197191_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197191_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197191_s0_p0.sdf