CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198008_p7 (2540911)

Formula C₄₀H₅₃N₆O₆

MW 713.9

InChIKey YFTDYJSGMITWBN-WZBICHGENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 105

Number_Heavy_Atoms 52

Number_Rings 4

Number_Bonds 108

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 3

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 3

XLogP3 0

XLogP 3.19

logP 4.9012

PSA 173.16

MR 203.588

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.59158

PM7_Total_Energy_ev -8513.93544

PM7_Electronic_Energy_ev -107147.52942

PM7_Dipole_Debye 16.53563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.195

PM7_LUMO_Energy_ev -3.042

PM7_COSMO_Area_square_ang 644.48

PM7_COSMO_Volue_cubic_ang 931.09

PM7_Electron_Affinity_ev 3.042

PM7_Ionization_Energy_ev 11.195

PM7_Energy_Gap_ev 8.153

PM7_Global_Hardness_ev 4.0765

PM7_Global_Softness_ev 0.24530847540782533

PM7_Chemical_Potential_ev -7.1185

PM7_Electronigativity_ev 7.1185

PM7_Back_Donation_Energy_ev -1.019125

PM7_Electrophilicity_ev 6.21526336931191

OPENEYE_Name (2~{S})-~{N}-[2-[[(1~{S})-2-[[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-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)NCC(=O)NC(C(=O)NC(C(=O)N)Cc4ccccc4)C)C(C)C

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

InChI 1/C40H52N6O6/c1-27(2)37(40(51)42-26-36(48)43-28(3)39(50)44-33(38(41)49)25-30-14-8-5-9-15-30)45-35(47)20-23-46-21-18-32(19-22-46)52-34-17-11-10-16-31(34)24-29-12-6-4-7-13-29/h4-17,27-28,32-33,37H,18-26H2,1-3H3,(H2,41,49)(H,42,51)(H,43,48)(H,44,50)(H,45,47)/p+1/fC40H53N6O6/h42-46H,41H2/q+1

InChI_3D 1S/C40H52N6O6/c1-27(2)37(40(51)42-26-36(48)43-28(3)39(50)44-33(38(41)49)25-30-14-8-5-9-15-30)45-35(47)20-23-46-21-18-32(19-22-46)52-34-17-11-10-16-31(34)24-29-12-6-4-7-13-29/h4-17,27-28,32-33,37H,18-26H2,1-3H3,(H2,41,49)(H,42,51)(H,43,48)(H,44,50)(H,45,47)/p+1/t28-,33+,37-/m0/s1

AuxInfo 1/1/N:30,31,29,1,2,3,4,5,6,7,8,9,10,11,12,13,14,24,25,34,26,27,36,32,33,35,40,39,15,16,17,28,37,18,19,20,38,21,23,22,42,43,45,46,44,41,47,48,49,51,50,52/E:(1,2)(6,7)(8,9)(12,13)(14,15)(18,19)(21,22)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;;;;s24;s25;s24s25;;;;s15s17;s16;s19;s20;s34;s21s33;s22;s23s29;s30s31s38;s26s27s36;s21;s22s35;s19s38;s20s39;s23s37;d19;d20;d21;d22;d23;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s42;s42;s43;s44;s45;s46;s41;/rC:5.3736,-2.3745,0;-5.0521,15.518,0;5.0306,-3.3139,0;4.736,-1.6041,0;-4.4055,14.7551,0;-6.0371,15.3453,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;-4.7475,13.8098,0;-6.379,14.4,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;-5.7359,13.6275,0;1.4214,-3.0554,0;.7807,-2.281,0;-2.4161,4.8783,0;-5.3364,7.7766,0;-7.3567,12.0869,0;-3.2801,6.1118,0;-6.1122,10.0416,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-6.7925,8.1609,0;-5.4539,5.588,0;-5.5744,4.1789,0;2.4069,-2.8856,0;-6.0761,12.6871,0;-1.7718,4.1135,0;-4.396,7.4364,0;-1.1275,3.3488,0;-6.4163,11.7468,0;-4.0449,5.4675,0;-6.4523,9.1012,0;-4.8096,4.8232,0;0,2.0104,0;-8.1214,11.4426,0;-3.4557,7.0963,0;-3.4006,4.7027,0;-5.512,8.7611,0;-6.7565,10.8064,0;-2.0759,5.8187,0;-6.1012,7.1323,0;-7.5322,13.0714,0;-2.3397,5.7716,0;-5.1277,10.2172,0;1.1236,-1.3417,0;5.8664,-2.2896,0;-4.882,15.9882,0;5.3511,-3.6977,0;4.9096,-1.1352,0;-3.9134,14.8436,0;-6.3587,15.7281,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;-4.4242,13.4284,0;-6.8715,14.3137,0;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;-7.2627,8.331,0;-6.3223,7.9908,0;-6.9626,7.6907,0;-5.0715,5.9101,0;-5.8363,5.2659,0;-5.7761,5.9704,0;-5.8966,4.5613,0;-5.2523,3.7965,0;-5.9568,3.8568,0;2.4918,-3.3784,0;2.322,-2.3929,0;-5.6059,12.517,0;-6.5463,12.8572,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-4.5661,6.9663,0;-4.2259,7.9066,0;-1.5099,3.0266,0;-.7451,3.6709,0;-5.9461,11.5767,0;-4.367,5.8499,0;-6.9225,9.2713,0;-4.4875,4.4408,0;-8.0336,10.9504,0;-8.5916,11.6127,0;-3.0733,7.4184,0;-3.5706,4.2326,0;-5.1296,9.0832,0;-7.2487,10.7186,0;.3221,2.3928,0;

Duplicates CHEMBL5198008_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198008_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198008_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198008_p7.sdf

Formula	C₄₀H₅₃N₆O₆
MW	713.9
InChIKey	YFTDYJSGMITWBN-WZBICHGENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	105
Number_Heavy_Atoms	52
Number_Rings	4
Number_Bonds	108
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	3
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	3
XLogP3	0
XLogP	3.19
logP	4.9012
PSA	173.16
MR	203.588
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.59158
PM7_Total_Energy_ev	-8513.93544
PM7_Electronic_Energy_ev	-107147.52942
PM7_Dipole_Debye	16.53563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.195
PM7_LUMO_Energy_ev	-3.042
PM7_COSMO_Area_square_ang	644.48
PM7_COSMO_Volue_cubic_ang	931.09
PM7_Electron_Affinity_ev	3.042
PM7_Ionization_Energy_ev	11.195
PM7_Energy_Gap_ev	8.153
PM7_Global_Hardness_ev	4.0765
PM7_Global_Softness_ev	0.24530847540782533
PM7_Chemical_Potential_ev	-7.1185
PM7_Electronigativity_ev	7.1185
PM7_Back_Donation_Energy_ev	-1.019125
PM7_Electrophilicity_ev	6.21526336931191
OPENEYE_Name	(2~{S})-~{N}-[2-[[(1~{S})-2-[[(1~{R})-2-amino-1-benzyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-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)NCC(=O)NC(C(=O)NC(C(=O)N)Cc4ccccc4)C)C(C)C
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N)Cc1ccccc1)C)C(C)C)CC[N@@H+]1CC[C@H](CC1)Oc1ccccc1Cc1ccccc1
InChI	1/C40H52N6O6/c1-27(2)37(40(51)42-26-36(48)43-28(3)39(50)44-33(38(41)49)25-30-14-8-5-9-15-30)45-35(47)20-23-46-21-18-32(19-22-46)52-34-17-11-10-16-31(34)24-29-12-6-4-7-13-29/h4-17,27-28,32-33,37H,18-26H2,1-3H3,(H2,41,49)(H,42,51)(H,43,48)(H,44,50)(H,45,47)/p+1/fC40H53N6O6/h42-46H,41H2/q+1
InChI_3D	1S/C40H52N6O6/c1-27(2)37(40(51)42-26-36(48)43-28(3)39(50)44-33(38(41)49)25-30-14-8-5-9-15-30)45-35(47)20-23-46-21-18-32(19-22-46)52-34-17-11-10-16-31(34)24-29-12-6-4-7-13-29/h4-17,27-28,32-33,37H,18-26H2,1-3H3,(H2,41,49)(H,42,51)(H,43,48)(H,44,50)(H,45,47)/p+1/t28-,33+,37-/m0/s1
AuxInfo	1/1/N:30,31,29,1,2,3,4,5,6,7,8,9,10,11,12,13,14,24,25,34,26,27,36,32,33,35,40,39,15,16,17,28,37,18,19,20,38,21,23,22,42,43,45,46,44,41,47,48,49,51,50,52/E:(1,2)(6,7)(8,9)(12,13)(14,15)(18,19)(21,22)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;;;;;;;s24;s25;s24s25;;;;s15s17;s16;s19;s20;s34;s21s33;s22;s23s29;s30s31s38;s26s27s36;s21;s22s35;s19s38;s20s39;s23s37;d19;d20;d21;d22;d23;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s40;s42;s42;s43;s44;s45;s46;s41;/rC:5.3736,-2.3745,0;-5.0521,15.518,0;5.0306,-3.3139,0;4.736,-1.6041,0;-4.4055,14.7551,0;-6.0371,15.3453,0;.0912,-4.1695,0;-.5531,-3.4047,0;4.04,-3.4846,0;3.7454,-1.7748,0;-4.7475,13.8098,0;-6.379,14.4,0;1.0767,-3.9997,0;-.2083,-2.4604,0;3.3924,-2.7159,0;-5.7359,13.6275,0;1.4214,-3.0554,0;.7807,-2.281,0;-2.4161,4.8783,0;-5.3364,7.7766,0;-7.3567,12.0869,0;-3.2801,6.1118,0;-6.1122,10.0416,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-6.7925,8.1609,0;-5.4539,5.588,0;-5.5744,4.1789,0;2.4069,-2.8856,0;-6.0761,12.6871,0;-1.7718,4.1135,0;-4.396,7.4364,0;-1.1275,3.3488,0;-6.4163,11.7468,0;-4.0449,5.4675,0;-6.4523,9.1012,0;-4.8096,4.8232,0;0,2.0104,0;-8.1214,11.4426,0;-3.4557,7.0963,0;-3.4006,4.7027,0;-5.512,8.7611,0;-6.7565,10.8064,0;-2.0759,5.8187,0;-6.1012,7.1323,0;-7.5322,13.0714,0;-2.3397,5.7716,0;-5.1277,10.2172,0;1.1236,-1.3417,0;5.8664,-2.2896,0;-4.882,15.9882,0;5.3511,-3.6977,0;4.9096,-1.1352,0;-3.9134,14.8436,0;-6.3587,15.7281,0;-.0802,-4.6392,0;-1.0454,-3.4918,0;3.8686,-3.9542,0;3.4267,-1.3895,0;-4.4242,13.4284,0;-6.8715,14.3137,0;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;-7.2627,8.331,0;-6.3223,7.9908,0;-6.9626,7.6907,0;-5.0715,5.9101,0;-5.8363,5.2659,0;-5.7761,5.9704,0;-5.8966,4.5613,0;-5.2523,3.7965,0;-5.9568,3.8568,0;2.4918,-3.3784,0;2.322,-2.3929,0;-5.6059,12.517,0;-6.5463,12.8572,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-4.5661,6.9663,0;-4.2259,7.9066,0;-1.5099,3.0266,0;-.7451,3.6709,0;-5.9461,11.5767,0;-4.367,5.8499,0;-6.9225,9.2713,0;-4.4875,4.4408,0;-8.0336,10.9504,0;-8.5916,11.6127,0;-3.0733,7.4184,0;-3.5706,4.2326,0;-5.1296,9.0832,0;-7.2487,10.7186,0;.3221,2.3928,0;
Duplicates	CHEMBL5198008_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198008_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198008_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198008_p7.sdf