CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190277_p0 (2532466)

Formula C₄₄H₅₈N₈O₇

MW 810.99

InChIKey FTZHUQNKGKRMAJ-BQCVLAJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 59

Number_Rings 5

Number_Bonds 121

Rotat_Bonds 30

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 15

HB_Donor 9

HB_Acceptor 6

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 3.51

logP 7.2082

PSA 256.78

MR 225.169

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.5059

PM7_Total_Energy_ev -9745.78461

PM7_Electronic_Energy_ev -129739.61607

PM7_Dipole_Debye 4.58639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.42

PM7_LUMO_Energy_ev -0.587

PM7_COSMO_Area_square_ang 719.59

PM7_COSMO_Volue_cubic_ang 1044.95

PM7_Electron_Affinity_ev 0.587

PM7_Ionization_Energy_ev 8.42

PM7_Energy_Gap_ev 7.833

PM7_Global_Hardness_ev 3.9165

PM7_Global_Softness_ev 0.25533001404315075

PM7_Chemical_Potential_ev -4.5035

PM7_Electronigativity_ev 4.5035

PM7_Back_Donation_Energy_ev -0.979125

PM7_Electrophilicity_ev 2.589239403804417

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

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

Canonical_SMILES NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CCCCN

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)/f/h49-52,56H

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)/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:2,3,4,5,1,6,29,30,31,32,33,34,7,8,9,10,11,12,35,36,37,38,39,40,27,13,28,19,14,15,16,17,18,26,20,41,42,44,43,21,22,23,24,25,46,47,48,45,49,51,50,52,53,54,55,58,56,57,59/E:(1,2)(3,4)(14,15)(16,17)(30,31)(32,33)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s58;/rC:;-7.0775,-7.5149,0;-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,-9.3589,0;-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;4.2628,-1.9057,0;6.266,-3.2169,0;-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;7.8591,-1.6479,0;2.1285,-6.6639,0;-2.3705,-.9063,0;8.8102,-1.339,0;1.5106,-4.7618,0;-1.7526,-2.8084,0;6.9081,-1.9569,0;2.4375,-7.615,0;-2.6795,.0448,0;9.7613,-1.03,0;1.2016,-3.8107,0;-1.4436,-3.7595,0;3.3117,-2.2146,0;5.957,-2.2659,0;2.6938,1.3169,0;2.7465,-8.5661,0;-2.9885,.9959,0;10.7124,-.721,0;.2506,-4.1197,0;2.3607,-2.5236,0;5.0059,-2.5748,0;-2.3947,-4.0685,0;2.8958,-4.1709,0;-.2846,-2.4724,0;4.4708,-.9275,0;7.2441,-3.4249,0;-1.8595,-5.7158,0;5.5968,-3.9601,0;-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;3.4783,-1.1091,0;2.5272,-1.4181,0;-3.2726,-6.4377,0;-4.2507,-6.2297,0;1.344,-5.8674,0;2.2951,-5.5584,0;-2.5371,-2.0118,0;-1.586,-1.7029,0;8.0136,-2.1235,0;7.7047,-1.1724,0;2.6041,-6.5095,0;1.653,-6.8184,0;-1.895,-.7518,0;-2.8461,-1.0608,0;8.9647,-1.8145,0;8.6557,-.8634,0;1.0351,-4.9163,0;1.9861,-4.6073,0;-2.2281,-2.9629,0;-1.2771,-2.6539,0;7.0626,-2.4324,0;6.7536,-1.4814,0;2.9131,-7.4605,0;1.962,-7.7695,0;-2.204,.1993,0;-3.155,-.1097,0;9.9158,-1.5055,0;9.6068,-.5545,0;1.0472,-3.3352,0;-1.2891,-4.235,0;3.4662,-2.6902,0;5.8025,-1.7903,0;2.8483,1.7924,0;3.2356,-8.6701,0;2.4119,-8.9376,0;-2.6539,1.3674,0;-3.4775,1.0998,0;11.0839,-1.0556,0;10.8163,-.2319,0;.1466,-4.6088,0;1.9891,-2.189,0;4.9019,-3.0639,0;-2.7662,-3.7339,0;5.7513,-4.4356,0;

Duplicates CHEMBL5190277_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190277_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190277_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190277_p0.sdf

Formula	C₄₄H₅₈N₈O₇
MW	810.99
InChIKey	FTZHUQNKGKRMAJ-BQCVLAJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	59
Number_Rings	5
Number_Bonds	121
Rotat_Bonds	30
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	15
HB_Donor	9
HB_Acceptor	6
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	3.51
logP	7.2082
PSA	256.78
MR	225.169
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.5059
PM7_Total_Energy_ev	-9745.78461
PM7_Electronic_Energy_ev	-129739.61607
PM7_Dipole_Debye	4.58639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.42
PM7_LUMO_Energy_ev	-0.587
PM7_COSMO_Area_square_ang	719.59
PM7_COSMO_Volue_cubic_ang	1044.95
PM7_Electron_Affinity_ev	0.587
PM7_Ionization_Energy_ev	8.42
PM7_Energy_Gap_ev	7.833
PM7_Global_Hardness_ev	3.9165
PM7_Global_Softness_ev	0.25533001404315075
PM7_Chemical_Potential_ev	-4.5035
PM7_Electronigativity_ev	4.5035
PM7_Back_Donation_Energy_ev	-0.979125
PM7_Electrophilicity_ev	2.589239403804417
OPENEYE_Name	(2~{S})-6-amino-2-[[(2~{S})-2-[[(2~{S})-6-amino-2-[[(2~{S})-6-amino-2-(9~{H}-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]hexanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]hexanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)NC(C(=O)O)CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)OCC3c4ccccc4-c5c3cccc5
Canonical_SMILES	NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CCCCN
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)/f/h49-52,56H
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)/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:2,3,4,5,1,6,29,30,31,32,33,34,7,8,9,10,11,12,35,36,37,38,39,40,27,13,28,19,14,15,16,17,18,26,20,41,42,44,43,21,22,23,24,25,46,47,48,45,49,51,50,52,53,54,55,58,56,57,59/E:(1,2)(3,4)(14,15)(16,17)(30,31)(32,33)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s58;/rC:;-7.0775,-7.5149,0;-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,-9.3589,0;-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;4.2628,-1.9057,0;6.266,-3.2169,0;-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;7.8591,-1.6479,0;2.1285,-6.6639,0;-2.3705,-.9063,0;8.8102,-1.339,0;1.5106,-4.7618,0;-1.7526,-2.8084,0;6.9081,-1.9569,0;2.4375,-7.615,0;-2.6795,.0448,0;9.7613,-1.03,0;1.2016,-3.8107,0;-1.4436,-3.7595,0;3.3117,-2.2146,0;5.957,-2.2659,0;2.6938,1.3169,0;2.7465,-8.5661,0;-2.9885,.9959,0;10.7124,-.721,0;.2506,-4.1197,0;2.3607,-2.5236,0;5.0059,-2.5748,0;-2.3947,-4.0685,0;2.8958,-4.1709,0;-.2846,-2.4724,0;4.4708,-.9275,0;7.2441,-3.4249,0;-1.8595,-5.7158,0;5.5968,-3.9601,0;-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;3.4783,-1.1091,0;2.5272,-1.4181,0;-3.2726,-6.4377,0;-4.2507,-6.2297,0;1.344,-5.8674,0;2.2951,-5.5584,0;-2.5371,-2.0118,0;-1.586,-1.7029,0;8.0136,-2.1235,0;7.7047,-1.1724,0;2.6041,-6.5095,0;1.653,-6.8184,0;-1.895,-.7518,0;-2.8461,-1.0608,0;8.9647,-1.8145,0;8.6557,-.8634,0;1.0351,-4.9163,0;1.9861,-4.6073,0;-2.2281,-2.9629,0;-1.2771,-2.6539,0;7.0626,-2.4324,0;6.7536,-1.4814,0;2.9131,-7.4605,0;1.962,-7.7695,0;-2.204,.1993,0;-3.155,-.1097,0;9.9158,-1.5055,0;9.6068,-.5545,0;1.0472,-3.3352,0;-1.2891,-4.235,0;3.4662,-2.6902,0;5.8025,-1.7903,0;2.8483,1.7924,0;3.2356,-8.6701,0;2.4119,-8.9376,0;-2.6539,1.3674,0;-3.4775,1.0998,0;11.0839,-1.0556,0;10.8163,-.2319,0;.1466,-4.6088,0;1.9891,-2.189,0;4.9019,-3.0639,0;-2.7662,-3.7339,0;5.7513,-4.4356,0;
Duplicates	CHEMBL5190277_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190277_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190277_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190277_p0.sdf