CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190277_p7 (2532467)

Formula C₄₄H₆₀N₈O₇

MW 813.01

InChIKey FTZHUQNKGKRMAJ-GNWJEKIONA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 120

Number_Heavy_Atoms 59

Number_Rings 5

Number_Bonds 124

Rotat_Bonds 30

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 15

HB_Donor 9

HB_Acceptor 6

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 4.22

logP 2.9569

PSA 261.64

MR 228.942

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.65948

PM7_Total_Energy_ev -9758.05677

PM7_Electronic_Energy_ev -132811.23087

PM7_Dipole_Debye 66.83345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.168

PM7_LUMO_Energy_ev -5.227

PM7_COSMO_Area_square_ang 698.23

PM7_COSMO_Volue_cubic_ang 1034.27

PM7_Electron_Affinity_ev 5.227

PM7_Ionization_Energy_ev 11.168

PM7_Energy_Gap_ev 5.941

PM7_Global_Hardness_ev 2.9705

PM7_Global_Softness_ev 0.33664366268305

PM7_Chemical_Potential_ev -8.1975

PM7_Electronigativity_ev 8.1975

PM7_Back_Donation_Energy_ev -0.742625

PM7_Electrophilicity_ev 11.311059796330584

OPENEYE_Name (2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-(9~{H}-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]hexanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]hexanoate

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)[O-])CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)OCC3c4ccccc4-c5c3cccc5

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CCCC[NH3+]

InChI 1/C44H58N8O7/c45-22-10-7-19-36(40(53)51-39(25-28-26-48-35-18-6-5-13-29(28)35)42(55)50-38(43(56)57)21-9-12-24-47)49-41(54)37(20-8-11-23-46)52-44(58)59-27-34-32-16-3-1-14-30(32)31-15-2-4-17-33(31)34/h1-6,13-18,26,34,36-39,48H,7-12,19-25,27,45-47H2,(H,49,54)(H,50,55)(H,51,53)(H,52,58)(H,56,57)/p+2/fC44H60N8O7/h45-47,49-52H/q+2

InChI_3D 1S/C44H58N8O7/c45-22-10-7-19-36(40(53)51-39(25-28-26-48-35-18-6-5-13-29(28)35)42(55)50-38(43(56)57)21-9-12-24-47)49-41(54)37(20-8-11-23-46)52-44(58)59-27-34-32-16-3-1-14-30(32)31-15-2-4-17-33(31)34/h1-6,13-18,26,34,36-39,48H,7-12,19-25,27,45-47H2,(H,49,54)(H,50,55)(H,51,53)(H,52,58)(H,56,57)/p+3/t36-,37-,38-,39-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,29,30,31,32,33,34,7,8,9,10,11,12,35,36,37,38,39,40,27,13,28,19,14,15,16,17,18,26,20,41,42,44,43,21,22,23,24,25,46,47,48,45,49,51,50,52,53,54,55,56,58,57,59/E:(1,2)(3,4)(14,15)(16,17)(30,31)(32,33)(56,57)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+N+NNNNOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;s2;s3;s4;s5;s6;;d7;d8;d9s15;d10s15;d11s16;d13s14;d12s14;;;;;;s17s18;s19;s26;;;;s29;s30;s31;s29;s30;s31;s32;s33;s34;s21s35;s22s36;s23s27;s24s37;s13s20;s38;s39;s40;s22s41;s21s43;s23s44;s25s42;d21;d22;d23;d24;d25;s24;s25s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s52;s46;s47;s48;/rC:;-7.0775,-7.515,0;-4.5698,-11.0283,0;-6.4805,-6.7047,0;-3.6038,-10.7249,0;0,1.0058,0;.868,-.4978,0;-6.6754,-8.4399,0;-5.3132,-10.3418,0;-5.4813,-6.8194,0;-3.3811,-9.735,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;-5.6774,-8.5467,0;-5.0941,-9.359,0;-5.0804,-7.7364,0;-4.128,-9.0555,0;2.6938,-.3125,0;1.736,1.0058,0;2.1527,-3.5018,0;-.4925,-3.4505,0;3.6207,-3.1657,0;6.0111,-3.2997,0;-2.6026,-5.0466,0;-4.1256,-8.0455,0;3.0028,-1.2636,0;-3.7617,-6.3337,0;1.8196,-5.7129,0;-2.0616,-1.8574,0;6.6063,-1.1443,0;2.1285,-6.6639,0;-2.3705,-.9063,0;7.2755,-.4012,0;1.5106,-4.7618,0;-1.7526,-2.8084,0;5.9372,-1.8875,0;3.0796,-6.355,0;-2.6795,.0448,0;7.9447,.3419,0;1.2016,-3.8107,0;-1.4436,-3.7595,0;3.3117,-2.2146,0;5.268,-2.6306,0;2.6938,1.3169,0;4.0307,-6.046,0;-2.9885,.9959,0;8.6138,1.085,0;.2506,-4.1197,0;2.3607,-2.5236,0;4.5988,-3.3737,0;-2.3947,-4.0685,0;2.8958,-4.1709,0;-.2846,-2.4724,0;2.9515,-3.9088,0;6.9622,-2.9908,0;-1.8595,-5.7158,0;5.8032,-4.2779,0;-3.5537,-5.3556,0;-.4327,-.2506,0;-7.5744,-7.4588,0;-4.6793,-11.5161,0;-6.6801,-6.2463,0;-3.2359,-11.0635,0;-.4337,1.2545,0;.8677,-.9978,0;-6.9714,-8.8428,0;-5.7904,-10.491,0;-5.1841,-6.4173,0;-2.9042,-9.5845,0;.868,2.0138,0;3.7858,.5023,0;-3.6284,-8.0983,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-3.2726,-6.4377,0;-4.2507,-6.2297,0;1.344,-5.8674,0;2.2951,-5.5584,0;-1.586,-1.7029,0;-2.5371,-2.0118,0;6.2348,-.8098,0;6.9779,-1.4789,0;1.653,-6.8184,0;2.283,-7.1395,0;-1.895,-.7518,0;-2.8461,-1.0608,0;7.6471,-.7358,0;6.904,-.0666,0;1.0351,-4.9163,0;1.9861,-4.6073,0;-2.2281,-2.9629,0;-1.2771,-2.6539,0;5.5656,-1.5529,0;6.3087,-2.222,0;2.9251,-5.8794,0;3.2341,-6.8305,0;-2.204,.1993,0;-3.155,-.1097,0;8.3162,.0073,0;7.5731,.6765,0;1.0472,-3.3352,0;-1.2891,-4.235,0;3.7873,-2.0602,0;4.8965,-2.296,0;2.8483,1.7924,0;3.8762,-5.5705,0;4.1852,-6.5215,0;-2.5129,1.1503,0;-3.464,.8414,0;8.9854,.7504,0;8.2423,1.4196,0;.1466,-4.6088,0;1.9891,-2.189,0;4.7533,-3.8492,0;-2.7662,-3.7339,0;4.5062,-5.8915,0;-3.143,1.4714,0;8.9484,1.4566,0;

Duplicates CHEMBL5190277_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190277_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190277_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190277_p7.sdf

Formula	C₄₄H₆₀N₈O₇
MW	813.01
InChIKey	FTZHUQNKGKRMAJ-GNWJEKIONA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	120
Number_Heavy_Atoms	59
Number_Rings	5
Number_Bonds	124
Rotat_Bonds	30
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	15
HB_Donor	9
HB_Acceptor	6
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	4.22
logP	2.9569
PSA	261.64
MR	228.942
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.65948
PM7_Total_Energy_ev	-9758.05677
PM7_Electronic_Energy_ev	-132811.23087
PM7_Dipole_Debye	66.83345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.168
PM7_LUMO_Energy_ev	-5.227
PM7_COSMO_Area_square_ang	698.23
PM7_COSMO_Volue_cubic_ang	1034.27
PM7_Electron_Affinity_ev	5.227
PM7_Ionization_Energy_ev	11.168
PM7_Energy_Gap_ev	5.941
PM7_Global_Hardness_ev	2.9705
PM7_Global_Softness_ev	0.33664366268305
PM7_Chemical_Potential_ev	-8.1975
PM7_Electronigativity_ev	8.1975
PM7_Back_Donation_Energy_ev	-0.742625
PM7_Electrophilicity_ev	11.311059796330584
OPENEYE_Name	(2~{S})-6-azaniumyl-2-[[(2~{S})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-(9~{H}-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]hexanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]hexanoate
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)[O-])CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)C(CCCC[NH3+])NC(=O)OCC3c4ccccc4-c5c3cccc5
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCC[NH3+])Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CCCC[NH3+]
InChI	1/C44H58N8O7/c45-22-10-7-19-36(40(53)51-39(25-28-26-48-35-18-6-5-13-29(28)35)42(55)50-38(43(56)57)21-9-12-24-47)49-41(54)37(20-8-11-23-46)52-44(58)59-27-34-32-16-3-1-14-30(32)31-15-2-4-17-33(31)34/h1-6,13-18,26,34,36-39,48H,7-12,19-25,27,45-47H2,(H,49,54)(H,50,55)(H,51,53)(H,52,58)(H,56,57)/p+2/fC44H60N8O7/h45-47,49-52H/q+2
InChI_3D	1S/C44H58N8O7/c45-22-10-7-19-36(40(53)51-39(25-28-26-48-35-18-6-5-13-29(28)35)42(55)50-38(43(56)57)21-9-12-24-47)49-41(54)37(20-8-11-23-46)52-44(58)59-27-34-32-16-3-1-14-30(32)31-15-2-4-17-33(31)34/h1-6,13-18,26,34,36-39,48H,7-12,19-25,27,45-47H2,(H,49,54)(H,50,55)(H,51,53)(H,52,58)(H,56,57)/p+3/t36-,37-,38-,39-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,29,30,31,32,33,34,7,8,9,10,11,12,35,36,37,38,39,40,27,13,28,19,14,15,16,17,18,26,20,41,42,44,43,21,22,23,24,25,46,47,48,45,49,51,50,52,53,54,55,56,58,57,59/E:(1,2)(3,4)(14,15)(16,17)(30,31)(32,33)(56,57)/F:m/E:m/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+N+NNNNOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;s2;s3;s4;s5;s6;;d7;d8;d9s15;d10s15;d11s16;d13s14;d12s14;;;;;;s17s18;s19;s26;;;;s29;s30;s31;s29;s30;s31;s32;s33;s34;s21s35;s22s36;s23s27;s24s37;s13s20;s38;s39;s40;s22s41;s21s43;s23s44;s25s42;d21;d22;d23;d24;d25;s24;s25s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s46;s47;s47;s48;s48;s49;s50;s51;s52;s46;s47;s48;/rC:;-7.0775,-7.515,0;-4.5698,-11.0283,0;-6.4805,-6.7047,0;-3.6038,-10.7249,0;0,1.0058,0;.868,-.4978,0;-6.6754,-8.4399,0;-5.3132,-10.3418,0;-5.4813,-6.8194,0;-3.3811,-9.735,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;-5.6774,-8.5467,0;-5.0941,-9.359,0;-5.0804,-7.7364,0;-4.128,-9.0555,0;2.6938,-.3125,0;1.736,1.0058,0;2.1527,-3.5018,0;-.4925,-3.4505,0;3.6207,-3.1657,0;6.0111,-3.2997,0;-2.6026,-5.0466,0;-4.1256,-8.0455,0;3.0028,-1.2636,0;-3.7617,-6.3337,0;1.8196,-5.7129,0;-2.0616,-1.8574,0;6.6063,-1.1443,0;2.1285,-6.6639,0;-2.3705,-.9063,0;7.2755,-.4012,0;1.5106,-4.7618,0;-1.7526,-2.8084,0;5.9372,-1.8875,0;3.0796,-6.355,0;-2.6795,.0448,0;7.9447,.3419,0;1.2016,-3.8107,0;-1.4436,-3.7595,0;3.3117,-2.2146,0;5.268,-2.6306,0;2.6938,1.3169,0;4.0307,-6.046,0;-2.9885,.9959,0;8.6138,1.085,0;.2506,-4.1197,0;2.3607,-2.5236,0;4.5988,-3.3737,0;-2.3947,-4.0685,0;2.8958,-4.1709,0;-.2846,-2.4724,0;2.9515,-3.9088,0;6.9622,-2.9908,0;-1.8595,-5.7158,0;5.8032,-4.2779,0;-3.5537,-5.3556,0;-.4327,-.2506,0;-7.5744,-7.4588,0;-4.6793,-11.5161,0;-6.6801,-6.2463,0;-3.2359,-11.0635,0;-.4337,1.2545,0;.8677,-.9978,0;-6.9714,-8.8428,0;-5.7904,-10.491,0;-5.1841,-6.4173,0;-2.9042,-9.5845,0;.868,2.0138,0;3.7858,.5023,0;-3.6284,-8.0983,0;2.5272,-1.4181,0;3.4783,-1.1091,0;-3.2726,-6.4377,0;-4.2507,-6.2297,0;1.344,-5.8674,0;2.2951,-5.5584,0;-1.586,-1.7029,0;-2.5371,-2.0118,0;6.2348,-.8098,0;6.9779,-1.4789,0;1.653,-6.8184,0;2.283,-7.1395,0;-1.895,-.7518,0;-2.8461,-1.0608,0;7.6471,-.7358,0;6.904,-.0666,0;1.0351,-4.9163,0;1.9861,-4.6073,0;-2.2281,-2.9629,0;-1.2771,-2.6539,0;5.5656,-1.5529,0;6.3087,-2.222,0;2.9251,-5.8794,0;3.2341,-6.8305,0;-2.204,.1993,0;-3.155,-.1097,0;8.3162,.0073,0;7.5731,.6765,0;1.0472,-3.3352,0;-1.2891,-4.235,0;3.7873,-2.0602,0;4.8965,-2.296,0;2.8483,1.7924,0;3.8762,-5.5705,0;4.1852,-6.5215,0;-2.5129,1.1503,0;-3.464,.8414,0;8.9854,.7504,0;8.2423,1.4196,0;.1466,-4.6088,0;1.9891,-2.189,0;4.7533,-3.8492,0;-2.7662,-3.7339,0;4.5062,-5.8915,0;-3.143,1.4714,0;8.9484,1.4566,0;
Duplicates	CHEMBL5190277_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190277_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190277_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190277_p7.sdf