CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106593_p7 (6968)

Formula C₄₅H₅₇N₉O₆

MW 820

InChIKey HRNLPPBUBKMZMT-ZEWNCYFGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 117

Number_Heavy_Atoms 60

Number_Rings 5

Number_Bonds 121

Rotat_Bonds 26

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 15

HB_Donor 9

HB_Acceptor 6

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 2.39

logP 2.9756

PSA 259.66

MR 231.731

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.27659

PM7_Total_Energy_ev -9732.6983

PM7_Electronic_Energy_ev -130427.84856

PM7_Dipole_Debye 19.75198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.066

PM7_LUMO_Energy_ev -4.82

PM7_COSMO_Area_square_ang 723.85

PM7_COSMO_Volue_cubic_ang 1040.86

PM7_Electron_Affinity_ev 4.82

PM7_Ionization_Energy_ev 12.066

PM7_Energy_Gap_ev 7.246

PM7_Global_Hardness_ev 3.623

PM7_Global_Softness_ev 0.2760143527463428

PM7_Chemical_Potential_ev -8.443

PM7_Electronigativity_ev 8.443

PM7_Back_Donation_Energy_ev -0.90575

PM7_Electrophilicity_ev 9.837737924372068

OPENEYE_Name [(5~{S})-6-amino-5-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{R})-2-azaniumylpropanoyl]amino]-3-(2-naphthyl)propanoyl]amino]propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-6-oxo-hexyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)N)CCCC[NH3+])NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(C)NC(=O)C(Cc4ccc5ccccc5c4)NC(=O)C(C)[NH3+]

Canonical_SMILES [NH3+]CCCC[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]([NH3+])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)/p+2/fC45H57N9O6/h46-47,50-54H,48H2/q+2

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)/p+2/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:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s48;s49;/rC:8.2482,-5.3142,0;-3.8246,-8.9815,0;-3.077,-9.6543,0;;8.459,-4.3366,0;7.298,-5.6259,0;0,1.0058,0;-3.614,-8.0034,0;-2.119,-9.3489,0;.868,-.4978,0;-2.4535,-6.7124,0;7.712,-3.664,0;6.551,-4.9533,0;-1.4984,-6.4002,0;.868,1.5138,0;-.9603,-8.0598,0;3.2858,.5023,0;-2.6625,-7.6903,0;-1.9158,-8.3641,0;1.736,-.0012,0;6.7542,-3.9689,0;-.7517,-7.0739,0;2.6938,-.3125,0;1.736,1.0058,0;6.635,-.3653,0;2.8446,-6.8162,0;2.1527,-3.5018,0;4.5249,-1.9614,0;.8414,-5.5049,0;3.6207,-3.1657,0;3.4867,-5.5561,0;.2506,-4.1197,0;6.0111,-3.2997,0;.1993,-6.7649,0;3.0028,-1.2636,0;5.066,1.2279,0;4.757,2.1789,0;5.375,.2768,0;4.4481,3.13,0;5.6839,-.6743,0;3.7957,-6.5072,0;1.2016,-3.8107,0;5.268,-2.6306,0;1.1504,-6.456,0;3.3117,-2.2146,0;2.6938,1.3169,0;7.3781,-1.0345,0;4.1391,4.0811,0;4.1046,-7.4583,0;4.7329,-.9833,0;1.5106,-4.7618,0;4.5988,-3.3737,0;2.1015,-6.147,0;2.3607,-2.5236,0;6.843,.6128,0;2.6366,-7.7943,0;2.8958,-4.1709,0;3.5738,-2.2704,0;-.1367,-5.2969,0;2.9515,-3.9088,0;8.6197,-5.6488,0;-4.3003,-9.1354,0;-3.1823,-10.1431,0;-.4327,-.2506,0;8.9348,-4.1828,0;7.1947,-6.1151,0;-.4337,1.2545,0;-3.9857,-7.669,0;-1.7473,-9.6834,0;.8677,-.9978,0;-2.8252,-6.3779,0;7.8174,-3.1752,0;6.0759,-5.1092,0;-1.3946,-5.9111,0;.868,2.0138,0;-.5895,-8.3953,0;3.7858,.5023,0;3.9622,-5.4016,0;3.3322,-5.0806,0;3.0112,-5.7106,0;.4051,-4.5952,0;.0961,-3.6442,0;-.225,-4.2742,0;6.3457,-2.9282,0;5.6765,-3.6713,0;.3538,-7.2405,0;.0449,-6.2894,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.5415,1.3823,0;4.5905,1.0734,0;5.2326,2.3334,0;4.2815,2.0244,0;5.8505,.4313,0;4.8994,.1223,0;4.9236,3.2845,0;3.9725,2.9755,0;5.8384,-1.1498,0;4.2712,-6.3527,0;1.0472,-3.3352,0;5.6026,-2.259,0;1.3049,-6.9315,0;3.7873,-2.0602,0;2.8483,1.7924,0;7.2741,-1.5236,0;7.8537,-.88,0;4.6146,4.2356,0;3.6635,3.9266,0;3.6291,-7.6128,0;4.5802,-7.3038,0;4.3613,-.6487,0;1.9997,-4.8658,0;4.7533,-3.8492,0;2.2055,-5.6579,0;1.9891,-2.189,0;3.9846,4.5566,0;4.2591,-7.9338,0;

Duplicates CHEMBL106593_p7;CHEMBL2105772_m2_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106593_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106593_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106593_p7.sdf

Formula	C₄₅H₅₇N₉O₆
MW	820
InChIKey	HRNLPPBUBKMZMT-ZEWNCYFGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	117
Number_Heavy_Atoms	60
Number_Rings	5
Number_Bonds	121
Rotat_Bonds	26
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	15
HB_Donor	9
HB_Acceptor	6
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	2.39
logP	2.9756
PSA	259.66
MR	231.731
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.27659
PM7_Total_Energy_ev	-9732.6983
PM7_Electronic_Energy_ev	-130427.84856
PM7_Dipole_Debye	19.75198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.066
PM7_LUMO_Energy_ev	-4.82
PM7_COSMO_Area_square_ang	723.85
PM7_COSMO_Volue_cubic_ang	1040.86
PM7_Electron_Affinity_ev	4.82
PM7_Ionization_Energy_ev	12.066
PM7_Energy_Gap_ev	7.246
PM7_Global_Hardness_ev	3.623
PM7_Global_Softness_ev	0.2760143527463428
PM7_Chemical_Potential_ev	-8.443
PM7_Electronigativity_ev	8.443
PM7_Back_Donation_Energy_ev	-0.90575
PM7_Electrophilicity_ev	9.837737924372068
OPENEYE_Name	[(5~{S})-6-amino-5-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{R})-2-azaniumylpropanoyl]amino]-3-(2-naphthyl)propanoyl]amino]propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-6-oxo-hexyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)N)CCCC[NH3+])NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(C)NC(=O)C(Cc4ccc5ccccc5c4)NC(=O)C(C)[NH3+]
Canonical_SMILES	[NH3+]CCCC[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]([NH3+])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)/p+2/fC45H57N9O6/h46-47,50-54H,48H2/q+2
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)/p+2/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:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s48;s49;/rC:8.2482,-5.3142,0;-3.8246,-8.9815,0;-3.077,-9.6543,0;;8.459,-4.3366,0;7.298,-5.6259,0;0,1.0058,0;-3.614,-8.0034,0;-2.119,-9.3489,0;.868,-.4978,0;-2.4535,-6.7124,0;7.712,-3.664,0;6.551,-4.9533,0;-1.4984,-6.4002,0;.868,1.5138,0;-.9603,-8.0598,0;3.2858,.5023,0;-2.6625,-7.6903,0;-1.9158,-8.3641,0;1.736,-.0012,0;6.7542,-3.9689,0;-.7517,-7.0739,0;2.6938,-.3125,0;1.736,1.0058,0;6.635,-.3653,0;2.8446,-6.8162,0;2.1527,-3.5018,0;4.5249,-1.9614,0;.8414,-5.5049,0;3.6207,-3.1657,0;3.4867,-5.5561,0;.2506,-4.1197,0;6.0111,-3.2997,0;.1993,-6.7649,0;3.0028,-1.2636,0;5.066,1.2279,0;4.757,2.1789,0;5.375,.2768,0;4.4481,3.13,0;5.6839,-.6743,0;3.7957,-6.5072,0;1.2016,-3.8107,0;5.268,-2.6306,0;1.1504,-6.456,0;3.3117,-2.2146,0;2.6938,1.3169,0;7.3781,-1.0345,0;4.1391,4.0811,0;4.1046,-7.4583,0;4.7329,-.9833,0;1.5106,-4.7618,0;4.5988,-3.3737,0;2.1015,-6.147,0;2.3607,-2.5236,0;6.843,.6128,0;2.6366,-7.7943,0;2.8958,-4.1709,0;3.5738,-2.2704,0;-.1367,-5.2969,0;2.9515,-3.9088,0;8.6197,-5.6488,0;-4.3003,-9.1354,0;-3.1823,-10.1431,0;-.4327,-.2506,0;8.9348,-4.1828,0;7.1947,-6.1151,0;-.4337,1.2545,0;-3.9857,-7.669,0;-1.7473,-9.6834,0;.8677,-.9978,0;-2.8252,-6.3779,0;7.8174,-3.1752,0;6.0759,-5.1092,0;-1.3946,-5.9111,0;.868,2.0138,0;-.5895,-8.3953,0;3.7858,.5023,0;3.9622,-5.4016,0;3.3322,-5.0806,0;3.0112,-5.7106,0;.4051,-4.5952,0;.0961,-3.6442,0;-.225,-4.2742,0;6.3457,-2.9282,0;5.6765,-3.6713,0;.3538,-7.2405,0;.0449,-6.2894,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.5415,1.3823,0;4.5905,1.0734,0;5.2326,2.3334,0;4.2815,2.0244,0;5.8505,.4313,0;4.8994,.1223,0;4.9236,3.2845,0;3.9725,2.9755,0;5.8384,-1.1498,0;4.2712,-6.3527,0;1.0472,-3.3352,0;5.6026,-2.259,0;1.3049,-6.9315,0;3.7873,-2.0602,0;2.8483,1.7924,0;7.2741,-1.5236,0;7.8537,-.88,0;4.6146,4.2356,0;3.6635,3.9266,0;3.6291,-7.6128,0;4.5802,-7.3038,0;4.3613,-.6487,0;1.9997,-4.8658,0;4.7533,-3.8492,0;2.2055,-5.6579,0;1.9891,-2.189,0;3.9846,4.5566,0;4.2591,-7.9338,0;
Duplicates	CHEMBL106593_p7;CHEMBL2105772_m2_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106593_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106593_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106593_p7.sdf