CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106593_p0 (6967)

Formula C₄₅H₅₅N₉O₆

MW 817.99

InChIKey HRNLPPBUBKMZMT-RNFGLEESNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 60

Number_Rings 5

Number_Bonds 119

Rotat_Bonds 26

Unbranched_Chain 5

Chiral_Centers 6

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 2.39

logP 5.8098

PSA 256.42

MR 229.215

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.39459

PM7_Total_Energy_ev -9719.58951

PM7_Electronic_Energy_ev -130105.23651

PM7_Dipole_Debye 4.18679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.634

PM7_LUMO_Energy_ev -0.856

PM7_COSMO_Area_square_ang 733.7

PM7_COSMO_Volue_cubic_ang 1029.91

PM7_Electron_Affinity_ev 0.856

PM7_Ionization_Energy_ev 8.634

PM7_Energy_Gap_ev 7.778

PM7_Global_Hardness_ev 3.889

PM7_Global_Softness_ev 0.2571355104139882

PM7_Chemical_Potential_ev -4.745

PM7_Electronigativity_ev 4.745

PM7_Back_Donation_Energy_ev -0.97225

PM7_Electrophilicity_ev 2.894706222679352

OPENEYE_Name (2~{S})-6-amino-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{R})-2-aminopropanoyl]amino]-3-(2-naphthyl)propanoyl]amino]propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]hexanamide

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)N)CCCCN)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(C)NC(=O)C(Cc4ccc5ccccc5c4)NC(=O)C(C)N

Canonical_SMILES NCCCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)[C@H](N)C)C

InChI 1/C45H55N9O6/c1-27(47)41(56)52-38(24-30-19-20-31-14-6-7-15-32(31)22-30)43(58)50-28(2)42(57)53-39(25-33-26-49-35-17-9-8-16-34(33)35)45(60)54-37(23-29-12-4-3-5-13-29)44(59)51-36(40(48)55)18-10-11-21-46/h3-9,12-17,19-20,22,26-28,36-39,49H,10-11,18,21,23-25,46-47H2,1-2H3,(H2,48,55)(H,50,58)(H,51,59)(H,52,56)(H,53,57)(H,54,60)/f/h50-54H,48H2

InChI_3D 1S/C45H55N9O6/c1-27(47)41(56)52-38(24-30-19-20-31-14-6-7-15-32(31)22-30)43(58)50-28(2)42(57)53-39(25-33-26-49-35-17-9-8-16-34(33)35)45(60)54-37(23-29-12-4-3-5-13-29)44(59)51-36(40(48)55)18-10-11-21-46/h3-9,12-17,19-20,22,26-28,36-39,49H,10-11,18,21,23-25,46-47H2,1-2H3,(H2,48,55)(H,50,58)(H,51,59)(H,52,56)(H,53,57)(H,54,60)/t27-,28+,36+,37-,38-,39+/m1/s1

AuxInfo 1/1/N:31,32,1,5,6,2,3,4,7,36,37,12,13,8,9,10,15,38,14,11,39,16,33,34,35,17,41,42,21,22,18,19,23,20,24,40,43,44,45,25,26,27,29,28,30,48,49,47,46,51,50,53,54,52,55,56,57,59,58,60/E:(4,5)(12,13)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d1;s1;d4;s2;s3;s4;;s5;d6;d11;s7;;;d8s11;d9s16s18;d10;d12s13;s14d16;d17s20;d15s20;;;;;;;;;s21;s22;s23;;s36;s36;s37;s25s38;s26s31;s27s32;s28s33;s29s34;s30s35;s17s24;s25;s39;s41;s28s40;s29s42;s30s43;s26s44;s27s45;d25;d26;d27;d28;d29;d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s46;s47;s47;s48;s48;s49;s49;s50;s51;s52;s53;s54;/rC:-.3219,-6.8123,0;6.8832,5.7736,0;7.8668,5.5642,0;;.4193,-7.4836,0;-.1168,-5.8335,0;0,1.0058,0;6.2156,5.0284,0;8.1828,4.6096,0;.868,-.4978,0;5.8531,3.3307,0;1.3753,-7.1731,0;.8392,-5.523,0;6.1618,2.3745,0;.868,1.5138,0;7.8208,2.9145,0;3.2858,.5023,0;6.5215,4.0746,0;7.5054,3.8664,0;1.736,-.0012,0;1.5901,-6.1911,0;7.1457,2.1664,0;2.6938,-.3125,0;1.736,1.0058,0;4.7705,-7.8897,0;9.0508,-.8948,0;4.7025,-1.6408,0;4.4433,-5.2642,0;6.8126,-.0448,0;3.8524,-3.879,0;10.4631,-.8209,0;5.3446,-.3808,0;2.5412,-5.8822,0;7.4547,1.2153,0;3.2345,-1.9769,0;6.9347,-7.3275,0;7.9129,-7.5354,0;5.9566,-7.1195,0;8.891,-7.7434,0;4.9785,-6.9115,0;9.7199,-.1517,0;5.6536,-1.3319,0;3.4922,-5.5732,0;7.7637,.2642,0;3.5435,-2.9279,0;2.6938,1.3169,0;3.8194,-8.1986,0;9.8692,-7.9513,0;10.3891,.5914,0;5.1864,-5.9334,0;6.6046,-1.0229,0;3.1833,-4.6221,0;8.0726,-.6869,0;4.4945,-2.619,0;5.5136,-8.5588,0;9.3598,-1.8459,0;3.9594,-.9717,0;4.6513,-4.2861,0;6.0695,.6244,0;4.8306,-4.087,0;-.7975,-6.9668,0;6.7282,6.2489,0;8.2005,5.9366,0;-.4327,-.2506,0;.3146,-7.9726,0;-.4889,-5.4995,0;-.4337,1.2545,0;5.7266,5.1326,0;8.6718,4.5055,0;.8677,-.9978,0;5.364,3.4349,0;1.7458,-7.5087,0;.9417,-5.0336,0;5.8271,2.0031,0;.868,2.0138,0;8.3101,2.8117,0;3.7858,.5023,0;10.7976,-.4493,0;10.1285,-1.1924,0;10.8346,-1.1555,0;4.8691,-.5353,0;5.8201,-.2263,0;5.1901,.0947,0;2.6957,-6.3577,0;2.3867,-5.4066,0;7.9302,1.3698,0;6.9792,1.0608,0;2.759,-2.1314,0;3.71,-1.8224,0;6.8308,-7.8165,0;7.0387,-6.8384,0;7.8089,-8.0245,0;8.0169,-7.0463,0;5.8526,-7.6086,0;6.0606,-6.6304,0;8.787,-8.2324,0;8.995,-7.2543,0;4.4894,-6.8076,0;9.3484,.1829,0;5.8081,-1.8074,0;3.6467,-6.0487,0;8.2392,.4187,0;3.0679,-3.0824,0;2.8483,1.7924,0;3.4479,-7.8641,0;3.7155,-8.6877,0;10.0236,-8.4269,0;10.2037,-7.5798,0;10.8782,.4874,0;10.2346,1.0669,0;5.662,-5.7789,0;6.9762,-1.3575,0;2.6942,-4.5182,0;7.7381,-1.0584,0;4.8661,-2.9536,0;

Duplicates CHEMBL106593_p0;CHEMBL2105772_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106593_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106593_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106593_p0.sdf

Formula	C₄₅H₅₅N₉O₆
MW	817.99
InChIKey	HRNLPPBUBKMZMT-RNFGLEESNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	60
Number_Rings	5
Number_Bonds	119
Rotat_Bonds	26
Unbranched_Chain	5
Chiral_Centers	6
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	2.39
logP	5.8098
PSA	256.42
MR	229.215
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.39459
PM7_Total_Energy_ev	-9719.58951
PM7_Electronic_Energy_ev	-130105.23651
PM7_Dipole_Debye	4.18679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.634
PM7_LUMO_Energy_ev	-0.856
PM7_COSMO_Area_square_ang	733.7
PM7_COSMO_Volue_cubic_ang	1029.91
PM7_Electron_Affinity_ev	0.856
PM7_Ionization_Energy_ev	8.634
PM7_Energy_Gap_ev	7.778
PM7_Global_Hardness_ev	3.889
PM7_Global_Softness_ev	0.2571355104139882
PM7_Chemical_Potential_ev	-4.745
PM7_Electronigativity_ev	4.745
PM7_Back_Donation_Energy_ev	-0.97225
PM7_Electrophilicity_ev	2.894706222679352
OPENEYE_Name	(2~{S})-6-amino-2-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{R})-2-aminopropanoyl]amino]-3-(2-naphthyl)propanoyl]amino]propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]hexanamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)N)CCCCN)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(C)NC(=O)C(Cc4ccc5ccccc5c4)NC(=O)C(C)N
Canonical_SMILES	NCCCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)[C@H](N)C)C
InChI	1/C45H55N9O6/c1-27(47)41(56)52-38(24-30-19-20-31-14-6-7-15-32(31)22-30)43(58)50-28(2)42(57)53-39(25-33-26-49-35-17-9-8-16-34(33)35)45(60)54-37(23-29-12-4-3-5-13-29)44(59)51-36(40(48)55)18-10-11-21-46/h3-9,12-17,19-20,22,26-28,36-39,49H,10-11,18,21,23-25,46-47H2,1-2H3,(H2,48,55)(H,50,58)(H,51,59)(H,52,56)(H,53,57)(H,54,60)/f/h50-54H,48H2
InChI_3D	1S/C45H55N9O6/c1-27(47)41(56)52-38(24-30-19-20-31-14-6-7-15-32(31)22-30)43(58)50-28(2)42(57)53-39(25-33-26-49-35-17-9-8-16-34(33)35)45(60)54-37(23-29-12-4-3-5-13-29)44(59)51-36(40(48)55)18-10-11-21-46/h3-9,12-17,19-20,22,26-28,36-39,49H,10-11,18,21,23-25,46-47H2,1-2H3,(H2,48,55)(H,50,58)(H,51,59)(H,52,56)(H,53,57)(H,54,60)/t27-,28+,36+,37-,38-,39+/m1/s1
AuxInfo	1/1/N:31,32,1,5,6,2,3,4,7,36,37,12,13,8,9,10,15,38,14,11,39,16,33,34,35,17,41,42,21,22,18,19,23,20,24,40,43,44,45,25,26,27,29,28,30,48,49,47,46,51,50,53,54,52,55,56,57,59,58,60/E:(4,5)(12,13)/F:m/E:m/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d1;s1;d4;s2;s3;s4;;s5;d6;d11;s7;;;d8s11;d9s16s18;d10;d12s13;s14d16;d17s20;d15s20;;;;;;;;;s21;s22;s23;;s36;s36;s37;s25s38;s26s31;s27s32;s28s33;s29s34;s30s35;s17s24;s25;s39;s41;s28s40;s29s42;s30s43;s26s44;s27s45;d25;d26;d27;d28;d29;d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s42;s43;s44;s45;s46;s47;s47;s48;s48;s49;s49;s50;s51;s52;s53;s54;/rC:-.3219,-6.8123,0;6.8832,5.7736,0;7.8668,5.5642,0;;.4193,-7.4836,0;-.1168,-5.8335,0;0,1.0058,0;6.2156,5.0284,0;8.1828,4.6096,0;.868,-.4978,0;5.8531,3.3307,0;1.3753,-7.1731,0;.8392,-5.523,0;6.1618,2.3745,0;.868,1.5138,0;7.8208,2.9145,0;3.2858,.5023,0;6.5215,4.0746,0;7.5054,3.8664,0;1.736,-.0012,0;1.5901,-6.1911,0;7.1457,2.1664,0;2.6938,-.3125,0;1.736,1.0058,0;4.7705,-7.8897,0;9.0508,-.8948,0;4.7025,-1.6408,0;4.4433,-5.2642,0;6.8126,-.0448,0;3.8524,-3.879,0;10.4631,-.8209,0;5.3446,-.3808,0;2.5412,-5.8822,0;7.4547,1.2153,0;3.2345,-1.9769,0;6.9347,-7.3275,0;7.9129,-7.5354,0;5.9566,-7.1195,0;8.891,-7.7434,0;4.9785,-6.9115,0;9.7199,-.1517,0;5.6536,-1.3319,0;3.4922,-5.5732,0;7.7637,.2642,0;3.5435,-2.9279,0;2.6938,1.3169,0;3.8194,-8.1986,0;9.8692,-7.9513,0;10.3891,.5914,0;5.1864,-5.9334,0;6.6046,-1.0229,0;3.1833,-4.6221,0;8.0726,-.6869,0;4.4945,-2.619,0;5.5136,-8.5588,0;9.3598,-1.8459,0;3.9594,-.9717,0;4.6513,-4.2861,0;6.0695,.6244,0;4.8306,-4.087,0;-.7975,-6.9668,0;6.7282,6.2489,0;8.2005,5.9366,0;-.4327,-.2506,0;.3146,-7.9726,0;-.4889,-5.4995,0;-.4337,1.2545,0;5.7266,5.1326,0;8.6718,4.5055,0;.8677,-.9978,0;5.364,3.4349,0;1.7458,-7.5087,0;.9417,-5.0336,0;5.8271,2.0031,0;.868,2.0138,0;8.3101,2.8117,0;3.7858,.5023,0;10.7976,-.4493,0;10.1285,-1.1924,0;10.8346,-1.1555,0;4.8691,-.5353,0;5.8201,-.2263,0;5.1901,.0947,0;2.6957,-6.3577,0;2.3867,-5.4066,0;7.9302,1.3698,0;6.9792,1.0608,0;2.759,-2.1314,0;3.71,-1.8224,0;6.8308,-7.8165,0;7.0387,-6.8384,0;7.8089,-8.0245,0;8.0169,-7.0463,0;5.8526,-7.6086,0;6.0606,-6.6304,0;8.787,-8.2324,0;8.995,-7.2543,0;4.4894,-6.8076,0;9.3484,.1829,0;5.8081,-1.8074,0;3.6467,-6.0487,0;8.2392,.4187,0;3.0679,-3.0824,0;2.8483,1.7924,0;3.4479,-7.8641,0;3.7155,-8.6877,0;10.0236,-8.4269,0;10.2037,-7.5798,0;10.8782,.4874,0;10.2346,1.0669,0;5.662,-5.7789,0;6.9762,-1.3575,0;2.6942,-4.5182,0;7.7381,-1.0584,0;4.8661,-2.9536,0;
Duplicates	CHEMBL106593_p0;CHEMBL2105772_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106593_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106593_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106593_p0.sdf