CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185281_p7 (2527051)

Formula C₄₇H₅₉N₆O₆

MW 804.02

InChIKey BPMHYYFFJULORH-ZCFZDRLDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 118

Number_Heavy_Atoms 59

Number_Rings 5

Number_Bonds 122

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 5.1

logP 6.5125

PSA 173.16

MR 232.882

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.70954

PM7_Total_Energy_ev -9454.09857

PM7_Electronic_Energy_ev -110672.08913

PM7_Dipole_Debye 19.41823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.797

PM7_LUMO_Energy_ev -3.598

PM7_COSMO_Area_square_ang 818.29

PM7_COSMO_Volue_cubic_ang 1043.98

PM7_Electron_Affinity_ev 3.598

PM7_Ionization_Energy_ev 10.797

PM7_Energy_Gap_ev 7.199

PM7_Global_Hardness_ev 3.5995

PM7_Global_Softness_ev 0.27781636338380333

PM7_Chemical_Potential_ev -7.1975

PM7_Electronigativity_ev 7.1975

PM7_Back_Donation_Energy_ev -0.899875

PM7_Electrophilicity_ev 7.196000312543409

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-2-[[(1~{S})-2-[[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]-2-[3-[4-(2-benzylphenoxy)piperidin-1-ium-1-yl]propanoylamino]-3-methyl-butanamide

SMILES c1ccc(cc1)Cc2ccccc2OC3CC[NH+](CC3)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc4ccccc4)C)Cc5ccccc5)C(C)C

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)C)Cc1ccccc1)C(C)C)CC[N@@H+]1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1

InChI 1/C47H58N6O6/c1-32(2)43(52-42(54)25-28-53-26-23-38(24-27-53)59-41-22-14-13-21-37(41)29-34-15-7-4-8-16-34)47(58)51-40(31-36-19-11-6-12-20-36)46(57)49-33(3)45(56)50-39(44(48)55)30-35-17-9-5-10-18-35/h4-22,32-33,38-40,43H,23-31H2,1-3H3,(H2,48,55)(H,49,57)(H,50,56)(H,51,58)(H,52,54)/p+1/fC47H59N6O6/h49-53H,48H2/q+1

InChI_3D 1S/C47H58N6O6/c1-32(2)43(52-42(54)25-28-53-26-23-38(24-27-53)59-41-22-14-13-21-37(41)29-34-15-7-4-8-16-34)47(58)51-40(31-36-19-11-6-12-20-36)46(57)49-33(3)45(56)50-39(44(48)55)30-35-17-9-5-10-18-35/h4-22,32-33,38-40,43H,23-31H2,1-3H3,(H2,48,55)(H,49,57)(H,50,56)(H,51,58)(H,52,54)/p+1/t33-,39+,40-,43-/m0/s1

AuxInfo 1/1/N:36,37,35,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,30,31,41,32,33,42,38,39,40,47,44,20,21,22,23,34,43,45,24,25,46,26,27,28,29,49,52,51,53,50,48,54,55,56,57,58,59/E:(1,2)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(23,24)(26,27)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s8;d9;s10;s11;d12s13;d14s15;d16s17;d18;d19s23;;;;;;;;s30;s31;s30s31;;;;s20s23;s21;s22;s25;s41;s26s39;s27s35;s28s40;s29;s36s37s46;s32s33s42;s26;s25s46;s27s43;s28s44;s29s45;d25;d26;d27;d28;d29;s24s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s49;s49;s50;s51;s52;s53;s48;/rC:5.3736,-2.3745,0;4.4391,1.9656,0;-3.9501,11.9236,0;5.0306,-3.3139,0;4.736,-1.6041,0;4.782,2.905,0;3.4551,1.7871,0;-2.9661,12.102,0;-4.293,10.9842,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;4.1344,3.6737,0;2.8075,2.5559,0;-2.3185,11.3333,0;-3.6454,10.2154,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;3.1438,3.5031,0;-2.6548,10.3861,0;1.4214,-3.0554,0;.7807,-2.281,0;-2.4161,4.8783,0;1.0904,4.3883,0;1.5511,6.7378,0;-.722,8.0917,0;-1.9554,7.2278,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.6716,8.1468,0;-4.1293,6.7039,0;-4.2498,5.2949,0;2.4069,-2.8856,0;2.4995,4.2678,0;-2.0105,9.6213,0;-1.7718,4.1135,0;-1.1275,3.3488,0;1.8552,5.0326,0;.9068,7.5025,0;-1.3663,8.8565,0;-2.7202,6.5835,0;-3.485,5.9392,0;0,2.0104,0;.1501,4.7285,0;-2.0759,5.8187,0;1.2109,5.7974,0;.2625,8.2673,0;-2.131,8.2122,0;-3.4006,4.7027,0;1.266,3.4039,0;2.5356,6.9133,0;-1.0621,7.1514,0;-1.0151,6.8876,0;1.1236,-1.3417,0;5.8664,-2.2896,0;4.7612,1.5832,0;-4.2723,12.306,0;5.3511,-3.6977,0;4.9096,-1.1352,0;5.2744,2.992,0;3.2857,1.3167,0;-2.7967,12.5725,0;-4.7854,10.8971,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;4.3058,4.1434,0;2.3155,2.4666,0;-1.8265,11.4225,0;-3.8169,9.7457,0;1.3972,-4.3835,0;-.5305,-2.0781,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.9937,7.7644,0;2.054,8.469,0;1.3494,8.5292,0;-3.7469,7.0261,0;-4.5117,6.3818,0;-4.4514,7.0863,0;-4.5719,5.6773,0;-3.9276,4.9125,0;-4.6322,4.9727,0;2.4918,-3.3784,0;2.322,-2.3929,0;2.8819,4.59,0;2.1171,3.9457,0;-1.6282,9.9434,0;-2.3929,9.2991,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.2376,5.3548,0;.5244,7.1804,0;-.9839,9.1787,0;-3.0424,6.9659,0;-3.1629,5.5568,0;.0623,5.2207,0;-.2323,4.4064,0;-1.5837,5.9065,0;.7187,5.7096,0;.4326,8.7375,0;-2.6012,8.3823,0;.3221,2.3928,0;

Duplicates CHEMBL5185281_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185281_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185281_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185281_p7.sdf

Formula	C₄₇H₅₉N₆O₆
MW	804.02
InChIKey	BPMHYYFFJULORH-ZCFZDRLDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	118
Number_Heavy_Atoms	59
Number_Rings	5
Number_Bonds	122
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	5.1
logP	6.5125
PSA	173.16
MR	232.882
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.70954
PM7_Total_Energy_ev	-9454.09857
PM7_Electronic_Energy_ev	-110672.08913
PM7_Dipole_Debye	19.41823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.797
PM7_LUMO_Energy_ev	-3.598
PM7_COSMO_Area_square_ang	818.29
PM7_COSMO_Volue_cubic_ang	1043.98
PM7_Electron_Affinity_ev	3.598
PM7_Ionization_Energy_ev	10.797
PM7_Energy_Gap_ev	7.199
PM7_Global_Hardness_ev	3.5995
PM7_Global_Softness_ev	0.27781636338380333
PM7_Chemical_Potential_ev	-7.1975
PM7_Electronigativity_ev	7.1975
PM7_Back_Donation_Energy_ev	-0.899875
PM7_Electrophilicity_ev	7.196000312543409
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-2-[[(1~{S})-2-[[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]-2-[3-[4-(2-benzylphenoxy)piperidin-1-ium-1-yl]propanoylamino]-3-methyl-butanamide
SMILES	c1ccc(cc1)Cc2ccccc2OC3CC[NH+](CC3)CCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc4ccccc4)C)Cc5ccccc5)C(C)C
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)C)Cc1ccccc1)C(C)C)CC[N@@H+]1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1
InChI	1/C47H58N6O6/c1-32(2)43(52-42(54)25-28-53-26-23-38(24-27-53)59-41-22-14-13-21-37(41)29-34-15-7-4-8-16-34)47(58)51-40(31-36-19-11-6-12-20-36)46(57)49-33(3)45(56)50-39(44(48)55)30-35-17-9-5-10-18-35/h4-22,32-33,38-40,43H,23-31H2,1-3H3,(H2,48,55)(H,49,57)(H,50,56)(H,51,58)(H,52,54)/p+1/fC47H59N6O6/h49-53H,48H2/q+1
InChI_3D	1S/C47H58N6O6/c1-32(2)43(52-42(54)25-28-53-26-23-38(24-27-53)59-41-22-14-13-21-37(41)29-34-15-7-4-8-16-34)47(58)51-40(31-36-19-11-6-12-20-36)46(57)49-33(3)45(56)50-39(44(48)55)30-35-17-9-5-10-18-35/h4-22,32-33,38-40,43H,23-31H2,1-3H3,(H2,48,55)(H,49,57)(H,50,56)(H,51,58)(H,52,54)/p+1/t33-,39+,40-,43-/m0/s1
AuxInfo	1/1/N:36,37,35,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,30,31,41,32,33,42,38,39,40,47,44,20,21,22,23,34,43,45,24,25,46,26,27,28,29,49,52,51,53,50,48,54,55,56,57,58,59/E:(1,2)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)(23,24)(26,27)/F:m/E:m/rA:118cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s8;d9;s10;s11;d12s13;d14s15;d16s17;d18;d19s23;;;;;;;;s30;s31;s30s31;;;;s20s23;s21;s22;s25;s41;s26s39;s27s35;s28s40;s29;s36s37s46;s32s33s42;s26;s25s46;s27s43;s28s44;s29s45;d25;d26;d27;d28;d29;s24s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s49;s49;s50;s51;s52;s53;s48;/rC:5.3736,-2.3745,0;4.4391,1.9656,0;-3.9501,11.9236,0;5.0306,-3.3139,0;4.736,-1.6041,0;4.782,2.905,0;3.4551,1.7871,0;-2.9661,12.102,0;-4.293,10.9842,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;4.1344,3.6737,0;2.8075,2.5559,0;-2.3185,11.3333,0;-3.6454,10.2154,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;3.1438,3.5031,0;-2.6548,10.3861,0;1.4214,-3.0554,0;.7807,-2.281,0;-2.4161,4.8783,0;1.0904,4.3883,0;1.5511,6.7378,0;-.722,8.0917,0;-1.9554,7.2278,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.6716,8.1468,0;-4.1293,6.7039,0;-4.2498,5.2949,0;2.4069,-2.8856,0;2.4995,4.2678,0;-2.0105,9.6213,0;-1.7718,4.1135,0;-1.1275,3.3488,0;1.8552,5.0326,0;.9068,7.5025,0;-1.3663,8.8565,0;-2.7202,6.5835,0;-3.485,5.9392,0;0,2.0104,0;.1501,4.7285,0;-2.0759,5.8187,0;1.2109,5.7974,0;.2625,8.2673,0;-2.131,8.2122,0;-3.4006,4.7027,0;1.266,3.4039,0;2.5356,6.9133,0;-1.0621,7.1514,0;-1.0151,6.8876,0;1.1236,-1.3417,0;5.8664,-2.2896,0;4.7612,1.5832,0;-4.2723,12.306,0;5.3511,-3.6977,0;4.9096,-1.1352,0;5.2744,2.992,0;3.2857,1.3167,0;-2.7967,12.5725,0;-4.7854,10.8971,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;4.3058,4.1434,0;2.3155,2.4666,0;-1.8265,11.4225,0;-3.8169,9.7457,0;1.3972,-4.3835,0;-.5305,-2.0781,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.9937,7.7644,0;2.054,8.469,0;1.3494,8.5292,0;-3.7469,7.0261,0;-4.5117,6.3818,0;-4.4514,7.0863,0;-4.5719,5.6773,0;-3.9276,4.9125,0;-4.6322,4.9727,0;2.4918,-3.3784,0;2.322,-2.3929,0;2.8819,4.59,0;2.1171,3.9457,0;-1.6282,9.9434,0;-2.3929,9.2991,0;-1.3894,4.4357,0;-2.1542,3.7914,0;-.7451,3.6709,0;-1.5099,3.0266,0;2.2376,5.3548,0;.5244,7.1804,0;-.9839,9.1787,0;-3.0424,6.9659,0;-3.1629,5.5568,0;.0623,5.2207,0;-.2323,4.4064,0;-1.5837,5.9065,0;.7187,5.7096,0;.4326,8.7375,0;-2.6012,8.3823,0;.3221,2.3928,0;
Duplicates	CHEMBL5185281_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185281_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185281_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185281_p7.sdf