CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102431_p7 (2584)

Formula C₄₇H₅₆N₅O₆

MW 786.99

InChIKey MHHKZFUWGOGERO-KRMFUECMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 114

Number_Heavy_Atoms 58

Number_Rings 5

Number_Bonds 118

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 4

XLogP3 0

XLogP 7.4

logP 6.332

PSA 162.47

MR 227.603

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.03979

PM7_Total_Energy_ev -9226.79786

PM7_Electronic_Energy_ev -122428.59227

PM7_Dipole_Debye 1.9187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.065

PM7_LUMO_Energy_ev -3.333

PM7_COSMO_Area_square_ang 738.49

PM7_COSMO_Volue_cubic_ang 1013.34

PM7_Electron_Affinity_ev 3.333

PM7_Ionization_Energy_ev 11.065

PM7_Energy_Gap_ev 7.732

PM7_Global_Hardness_ev 3.866

PM7_Global_Softness_ev 0.2586652871184687

PM7_Chemical_Potential_ev -7.199

PM7_Electronigativity_ev 7.199

PM7_Back_Donation_Energy_ev -0.9665

PM7_Electrophilicity_ev 6.702741981376099

OPENEYE_Name [(1~{R},2~{R},3~{S})-1-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]carbamoyl]-3-[[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-(1-naphthylmethyl)ammonium

SMILES c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)[NH2+]Cc3cccc4c3cccc4)O)NC(=O)C(C(C)C)NC(=O)OCc5ccccc5

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)[NH2+]Cc1cccc2c1cccc2)O)Cc1ccccc1)C(C)C)OCc1ccccc1

InChI 1/C47H55N5O6/c1-31(2)40(44(54)49-28-34-19-10-6-11-20-34)51-46(56)42(48-29-37-25-16-24-36-23-14-15-26-38(36)37)43(53)39(27-33-17-8-5-9-18-33)50-45(55)41(32(3)4)52-47(57)58-30-35-21-12-7-13-22-35/h5-26,31-32,39-43,48,53H,27-30H2,1-4H3,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/p+1/fC47H56N5O6/h48-52H/q+1

InChI_3D 1S/C47H55N5O6/c1-31(2)40(44(54)49-28-34-19-10-6-11-20-34)51-46(56)42(48-29-37-25-16-24-36-23-14-15-26-38(36)37)43(53)39(27-33-17-8-5-9-18-33)50-45(55)41(32(3)4)52-47(57)58-30-35-21-12-7-13-22-35/h5-26,31-32,39-43,48,53H,27-30H2,1-4H3,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/p+1/t39-,40-,41-,42+,43+/m0/s1

AuxInfo 1/1/N:33,34,35,36,1,2,3,6,7,8,9,10,11,4,5,12,16,17,18,19,20,21,13,15,22,14,37,38,39,40,44,45,25,26,27,23,28,24,46,41,43,42,47,29,31,30,32,52,48,50,49,51,57,53,55,54,56,58/E:(1,2)(3,4)(8,9)(10,11)(12,13)(17,18)(19,20)(21,22)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;s3;;s4;s5;d12;s6;d7;s8;d9;s10;d11;s12;d13s15;d14s23;d16s17;d18s19;d20s21;d22s24;;;;;;;;;s25;s26;s28;s27;s29;s30;s31;s33s34s41;s35s36s43;s37;s42s46;s29s38;s30s41;s31s46;s32s43;s39s42;d29;d30;d31;d32;s47;s32s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s57;s52;/rC:6.3436,8.2724,0;-4.8975,5.2566,0;-4.2676,12.6153,0;;0,1.0057,0;5.8437,9.1386,0;5.8484,7.4036,0;-4.0342,5.7614,0;-4.8977,4.2565,0;-4.2679,11.6153,0;-3.4044,13.1201,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;4.8385,9.1359,0;4.8432,7.4009,0;-3.1624,5.2611,0;-4.0258,3.7562,0;-3.396,11.115,0;-2.5325,12.6199,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;4.3332,8.2671,0;-3.1537,4.256,0;-2.5239,11.6148,0;2.6012,1.5124,0;.0962,3.3897,0;1.5912,5.2597,0;1.0835,8.1244,0;-.7865,9.6194,0;-.9092,5.387,0;.0882,6.3897,0;-.9138,7.1191,0;-1.9165,8.1164,0;2.5832,8.2624,0;-1.6359,3.3851,0;2.5965,3.2624,0;-1.6565,11.1171,0;.0935,4.3897,0;2.5912,5.2624,0;.0835,8.1217,0;.0908,5.3897,0;-.9165,8.1191,0;2.5858,7.2624,0;2.5885,6.2624,0;-.7685,2.8874,0;1.0935,4.3924,0;1.5858,7.2597,0;.0809,9.1217,0;2.5939,4.2624,0;.9635,2.892,0;1.0889,6.1244,0;1.5812,8.9918,0;-1.6512,9.1171,0;3.5885,6.2651,0;-.7892,10.6194,0;6.8435,8.2738,0;-5.3312,5.5054,0;-4.7013,12.8642,0;-.4327,-.2506,0;-.4337,1.2544,0;6.0932,9.5719,0;6.1002,6.9716,0;-4.0363,6.2614,0;-5.3304,4.006,0;-4.7006,11.3648,0;-3.4064,13.6201,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;4.5887,9.569,0;4.5956,6.9665,0;-2.7308,5.5135,0;-4.026,3.2562,0;-3.3961,10.615,0;-2.1009,12.8723,0;3.9064,1.258,0;-.9078,4.887,0;-.9105,5.887,0;-1.4092,5.3857,0;-.4118,6.3883,0;.5882,6.391,0;.0868,6.8897,0;-.4138,7.1204,0;-1.4138,7.1177,0;-.9125,6.6191,0;-1.9151,7.6164,0;-1.9178,8.6164,0;-2.4165,8.115,0;2.0832,8.261,0;2.5818,8.7624,0;-1.387,3.8187,0;-1.8847,2.9514,0;3.0965,3.2637,0;2.0965,3.2611,0;-1.9054,10.6834,0;-1.4077,11.5508,0;-.4065,4.3883,0;3.0912,5.2637,0;.0849,7.6217,0;.5908,5.391,0;-.9178,8.619,0;3.0858,7.2637,0;2.0885,6.261,0;-.7672,2.3874,0;1.3447,3.96,0;1.337,6.826,0;.5132,9.3729,0;3.0939,4.2637,0;3.8397,5.8327,0;2.0939,4.2611,0;

Duplicates CHEMBL102431_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102431_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102431_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102431_p7.sdf

Formula	C₄₇H₅₆N₅O₆
MW	786.99
InChIKey	MHHKZFUWGOGERO-KRMFUECMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	114
Number_Heavy_Atoms	58
Number_Rings	5
Number_Bonds	118
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	4
XLogP3	0
XLogP	7.4
logP	6.332
PSA	162.47
MR	227.603
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.03979
PM7_Total_Energy_ev	-9226.79786
PM7_Electronic_Energy_ev	-122428.59227
PM7_Dipole_Debye	1.9187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.065
PM7_LUMO_Energy_ev	-3.333
PM7_COSMO_Area_square_ang	738.49
PM7_COSMO_Volue_cubic_ang	1013.34
PM7_Electron_Affinity_ev	3.333
PM7_Ionization_Energy_ev	11.065
PM7_Energy_Gap_ev	7.732
PM7_Global_Hardness_ev	3.866
PM7_Global_Softness_ev	0.2586652871184687
PM7_Chemical_Potential_ev	-7.199
PM7_Electronigativity_ev	7.199
PM7_Back_Donation_Energy_ev	-0.9665
PM7_Electrophilicity_ev	6.702741981376099
OPENEYE_Name	[(1~{R},2~{R},3~{S})-1-[[(1~{S})-1-(benzylcarbamoyl)-2-methyl-propyl]carbamoyl]-3-[[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-(1-naphthylmethyl)ammonium
SMILES	c1ccc(cc1)CC(C(C(C(=O)NC(C(=O)NCc2ccccc2)C(C)C)[NH2+]Cc3cccc4c3cccc4)O)NC(=O)C(C(C)C)NC(=O)OCc5ccccc5
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H]([C@H]([C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C)[NH2+]Cc1cccc2c1cccc2)O)Cc1ccccc1)C(C)C)OCc1ccccc1
InChI	1/C47H55N5O6/c1-31(2)40(44(54)49-28-34-19-10-6-11-20-34)51-46(56)42(48-29-37-25-16-24-36-23-14-15-26-38(36)37)43(53)39(27-33-17-8-5-9-18-33)50-45(55)41(32(3)4)52-47(57)58-30-35-21-12-7-13-22-35/h5-26,31-32,39-43,48,53H,27-30H2,1-4H3,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/p+1/fC47H56N5O6/h48-52H/q+1
InChI_3D	1S/C47H55N5O6/c1-31(2)40(44(54)49-28-34-19-10-6-11-20-34)51-46(56)42(48-29-37-25-16-24-36-23-14-15-26-38(36)37)43(53)39(27-33-17-8-5-9-18-33)50-45(55)41(32(3)4)52-47(57)58-30-35-21-12-7-13-22-35/h5-26,31-32,39-43,48,53H,27-30H2,1-4H3,(H,49,54)(H,50,55)(H,51,56)(H,52,57)/p+1/t39-,40-,41-,42+,43+/m0/s1
AuxInfo	1/1/N:33,34,35,36,1,2,3,6,7,8,9,10,11,4,5,12,16,17,18,19,20,21,13,15,22,14,37,38,39,40,44,45,25,26,27,23,28,24,46,41,43,42,47,29,31,30,32,52,48,50,49,51,57,53,55,54,56,58/E:(1,2)(3,4)(8,9)(10,11)(12,13)(17,18)(19,20)(21,22)/F:m/E:m/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;s3;;s4;s5;d12;s6;d7;s8;d9;s10;d11;s12;d13s15;d14s23;d16s17;d18s19;d20s21;d22s24;;;;;;;;;s25;s26;s28;s27;s29;s30;s31;s33s34s41;s35s36s43;s37;s42s46;s29s38;s30s41;s31s46;s32s43;s39s42;d29;d30;d31;d32;s47;s32s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;s57;s52;/rC:6.3436,8.2724,0;-4.8975,5.2566,0;-4.2676,12.6153,0;;0,1.0057,0;5.8437,9.1386,0;5.8484,7.4036,0;-4.0342,5.7614,0;-4.8977,4.2565,0;-4.2679,11.6153,0;-3.4044,13.1201,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;4.8385,9.1359,0;4.8432,7.4009,0;-3.1624,5.2611,0;-4.0258,3.7562,0;-3.396,11.115,0;-2.5325,12.6199,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;4.3332,8.2671,0;-3.1537,4.256,0;-2.5239,11.6148,0;2.6012,1.5124,0;.0962,3.3897,0;1.5912,5.2597,0;1.0835,8.1244,0;-.7865,9.6194,0;-.9092,5.387,0;.0882,6.3897,0;-.9138,7.1191,0;-1.9165,8.1164,0;2.5832,8.2624,0;-1.6359,3.3851,0;2.5965,3.2624,0;-1.6565,11.1171,0;.0935,4.3897,0;2.5912,5.2624,0;.0835,8.1217,0;.0908,5.3897,0;-.9165,8.1191,0;2.5858,7.2624,0;2.5885,6.2624,0;-.7685,2.8874,0;1.0935,4.3924,0;1.5858,7.2597,0;.0809,9.1217,0;2.5939,4.2624,0;.9635,2.892,0;1.0889,6.1244,0;1.5812,8.9918,0;-1.6512,9.1171,0;3.5885,6.2651,0;-.7892,10.6194,0;6.8435,8.2738,0;-5.3312,5.5054,0;-4.7013,12.8642,0;-.4327,-.2506,0;-.4337,1.2544,0;6.0932,9.5719,0;6.1002,6.9716,0;-4.0363,6.2614,0;-5.3304,4.006,0;-4.7006,11.3648,0;-3.4064,13.6201,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;4.5887,9.569,0;4.5956,6.9665,0;-2.7308,5.5135,0;-4.026,3.2562,0;-3.3961,10.615,0;-2.1009,12.8723,0;3.9064,1.258,0;-.9078,4.887,0;-.9105,5.887,0;-1.4092,5.3857,0;-.4118,6.3883,0;.5882,6.391,0;.0868,6.8897,0;-.4138,7.1204,0;-1.4138,7.1177,0;-.9125,6.6191,0;-1.9151,7.6164,0;-1.9178,8.6164,0;-2.4165,8.115,0;2.0832,8.261,0;2.5818,8.7624,0;-1.387,3.8187,0;-1.8847,2.9514,0;3.0965,3.2637,0;2.0965,3.2611,0;-1.9054,10.6834,0;-1.4077,11.5508,0;-.4065,4.3883,0;3.0912,5.2637,0;.0849,7.6217,0;.5908,5.391,0;-.9178,8.619,0;3.0858,7.2637,0;2.0885,6.261,0;-.7672,2.3874,0;1.3447,3.96,0;1.337,6.826,0;.5132,9.3729,0;3.0939,4.2637,0;3.8397,5.8327,0;2.0939,4.2611,0;
Duplicates	CHEMBL102431_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102431_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102431_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102431_p7.sdf