CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185201_p7 (2526962)

Formula C₂₉H₄₄N₅O₃S

MW 542.76

InChIKey ARYZNEKPRLHTGP-YUHHDXSSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 82

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.06

logP 5.7093

PSA 118.79

MR 155.438

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.10366

PM7_Total_Energy_ev -6144.20275

PM7_Electronic_Energy_ev -69081.11862

PM7_Dipole_Debye 16.58565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.813

PM7_LUMO_Energy_ev -3.274

PM7_COSMO_Area_square_ang 508.52

PM7_COSMO_Volue_cubic_ang 686.81

PM7_Electron_Affinity_ev 3.274

PM7_Ionization_Energy_ev 11.813

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -7.5435

PM7_Electronigativity_ev 7.5435

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 6.664058115704415

OPENEYE_Name methyl 4-[[(1~{S})-3-[(1~{R},5~{S})-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azoniabicyclo[3.2.1]octan-8-yl]-1-(2-thienyl)propyl]carbamoyl]cyclohexanecarboxylate

SMILES c1cc(sc1)C(CC[NH+]2C3CCC2CC(C3)n4c(nnc4C(C)C)C)NC(=O)C5CCC(CC5)C(=O)OC

Canonical_SMILES COC(=O)[C@@H]1CC[C@H](CC1)C(=O)N[C@H](c1cccs1)CC[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)n1c(C)nnc1C(C)C

InChI 1/C29H43N5O3S/c1-18(2)27-32-31-19(3)34(27)24-16-22-11-12-23(17-24)33(22)14-13-25(26-6-5-15-38-26)30-28(35)20-7-9-21(10-8-20)29(36)37-4/h5-6,15,18,20-25H,7-14,16-17H2,1-4H3,(H,30,35)/p+1/fC29H44N5O3S/h30,33H/q+1

InChI_3D 1S/C29H43N5O3S/c1-18(2)27-32-31-19(3)34(27)24-16-22-11-12-23(17-24)33(22)14-13-25(26-6-5-15-38-26)30-28(35)20-7-9-21(10-8-20)29(36)37-4/h5-6,15,18,20-25H,7-14,16-17H2,1-4H3,(H,30,35)/p+1/t20-,21-,22-,23+,24-,25-/m0/s1

AuxInfo 1/1/N:23,24,22,25,1,2,9,10,11,12,13,14,26,27,3,15,16,29,5,17,18,20,21,19,28,4,6,7,8,34,30,31,33,32,35,36,37,38/E:(1,2)(7,8)(9,10)(11,12)(16,17)(22,23)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;;;;s9;s10;;s13;;;s7s9s10;s8s11s12;s15s16;s13s15;s14s16;s5;;;;;s26;s4s26;s6s23s24;d5;d6s30;s5s6s19;s20s21s27;s7s28;d7;d8;s8s25;s3s4;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s34;s33;/rC:-6.2531,3.1933,0;-6.0858,4.1807,0;-5.3659,2.7321,0;-5.0952,4.3291,0;1.6972,.5495,0;1.442,-1.0479,0;-4.7073,6.9463,0;-9.7992,8.0142,0;-7.3784,6.4855,0;-6.3226,7.8622,0;-8.176,7.0971,0;-7.1202,8.4739,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-6.4557,6.8711,0;-8.051,8.0945,0;;-1.6002,2.4331,0;-2.1336,1.3957,0;1.5416,1.5374,0;1.8757,-2.3939,0;.096,-1.4816,0;-11.2578,7.0803,0;-3.7462,4.7535,0;-2.8595,4.2911,0;-4.6329,5.2158,0;.9858,-1.9377,0;2.5898,.0951,0;2.431,-.8968,0;.9876,-.1572,0;-1.9728,3.8288,0;-4.1706,6.1025,0;-4.245,7.833,0;-10.3384,8.8564,0;-10.2589,7.1261,0;-4.6485,3.4293,0;-6.7007,2.9706,0;-6.4359,4.5377,0;-5.2932,2.2374,0;-7.1088,6.0644,0;-7.7466,6.1472,0;-6.0914,8.3056,0;-5.846,7.7111,0;-8.4059,6.6531,0;-8.6535,7.2455,0;-7.3873,8.8966,0;-6.751,8.8111,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-6.3468,6.3831,0;-8.1584,8.5828,0;-.2476,-.4344,0;-1.2032,2.7371,0;-2.1118,.8962,0;2.0355,1.6151,0;1.0477,1.4596,0;1.4638,2.0313,0;2.1038,-1.949,0;2.3207,-2.622,0;1.6476,-2.8389,0;.3241,-1.0366,0;-.1321,-1.9265,0;-.349,-1.2535,0;-11.2349,6.5808,0;-11.2808,7.5797,0;-11.7573,7.0573,0;-3.9774,4.3101,0;-3.515,5.1968,0;-2.6283,4.7345,0;-3.0907,3.8478,0;-5.0763,5.447,0;.7577,-2.3827,0;-3.671,6.124,0;-1.5826,4.1415,0;

Duplicates CHEMBL5185201_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185201_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185201_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185201_p7.sdf

Formula	C₂₉H₄₄N₅O₃S
MW	542.76
InChIKey	ARYZNEKPRLHTGP-YUHHDXSSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	82
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.06
logP	5.7093
PSA	118.79
MR	155.438
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.10366
PM7_Total_Energy_ev	-6144.20275
PM7_Electronic_Energy_ev	-69081.11862
PM7_Dipole_Debye	16.58565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.813
PM7_LUMO_Energy_ev	-3.274
PM7_COSMO_Area_square_ang	508.52
PM7_COSMO_Volue_cubic_ang	686.81
PM7_Electron_Affinity_ev	3.274
PM7_Ionization_Energy_ev	11.813
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-7.5435
PM7_Electronigativity_ev	7.5435
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	6.664058115704415
OPENEYE_Name	methyl 4-[[(1~{S})-3-[(1~{R},5~{S})-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azoniabicyclo[3.2.1]octan-8-yl]-1-(2-thienyl)propyl]carbamoyl]cyclohexanecarboxylate
SMILES	c1cc(sc1)C(CC[NH+]2C3CCC2CC(C3)n4c(nnc4C(C)C)C)NC(=O)C5CCC(CC5)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H]1CC[C@H](CC1)C(=O)N[C@H](c1cccs1)CC[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)n1c(C)nnc1C(C)C
InChI	1/C29H43N5O3S/c1-18(2)27-32-31-19(3)34(27)24-16-22-11-12-23(17-24)33(22)14-13-25(26-6-5-15-38-26)30-28(35)20-7-9-21(10-8-20)29(36)37-4/h5-6,15,18,20-25H,7-14,16-17H2,1-4H3,(H,30,35)/p+1/fC29H44N5O3S/h30,33H/q+1
InChI_3D	1S/C29H43N5O3S/c1-18(2)27-32-31-19(3)34(27)24-16-22-11-12-23(17-24)33(22)14-13-25(26-6-5-15-38-26)30-28(35)20-7-9-21(10-8-20)29(36)37-4/h5-6,15,18,20-25H,7-14,16-17H2,1-4H3,(H,30,35)/p+1/t20-,21-,22-,23+,24-,25-/m0/s1
AuxInfo	1/1/N:23,24,22,25,1,2,9,10,11,12,13,14,26,27,3,15,16,29,5,17,18,20,21,19,28,4,6,7,8,34,30,31,33,32,35,36,37,38/E:(1,2)(7,8)(9,10)(11,12)(16,17)(22,23)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;;;;s9;s10;;s13;;;s7s9s10;s8s11s12;s15s16;s13s15;s14s16;s5;;;;;s26;s4s26;s6s23s24;d5;d6s30;s5s6s19;s20s21s27;s7s28;d7;d8;s8s25;s3s4;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s34;s33;/rC:-6.2531,3.1933,0;-6.0858,4.1807,0;-5.3659,2.7321,0;-5.0952,4.3291,0;1.6972,.5495,0;1.442,-1.0479,0;-4.7073,6.9463,0;-9.7992,8.0142,0;-7.3784,6.4855,0;-6.3226,7.8622,0;-8.176,7.0971,0;-7.1202,8.4739,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-6.4557,6.8711,0;-8.051,8.0945,0;;-1.6002,2.4331,0;-2.1336,1.3957,0;1.5416,1.5374,0;1.8757,-2.3939,0;.096,-1.4816,0;-11.2578,7.0803,0;-3.7462,4.7535,0;-2.8595,4.2911,0;-4.6329,5.2158,0;.9858,-1.9377,0;2.5898,.0951,0;2.431,-.8968,0;.9876,-.1572,0;-1.9728,3.8288,0;-4.1706,6.1025,0;-4.245,7.833,0;-10.3384,8.8564,0;-10.2589,7.1261,0;-4.6485,3.4293,0;-6.7007,2.9706,0;-6.4359,4.5377,0;-5.2932,2.2374,0;-7.1088,6.0644,0;-7.7466,6.1472,0;-6.0914,8.3056,0;-5.846,7.7111,0;-8.4059,6.6531,0;-8.6535,7.2455,0;-7.3873,8.8966,0;-6.751,8.8111,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-6.3468,6.3831,0;-8.1584,8.5828,0;-.2476,-.4344,0;-1.2032,2.7371,0;-2.1118,.8962,0;2.0355,1.6151,0;1.0477,1.4596,0;1.4638,2.0313,0;2.1038,-1.949,0;2.3207,-2.622,0;1.6476,-2.8389,0;.3241,-1.0366,0;-.1321,-1.9265,0;-.349,-1.2535,0;-11.2349,6.5808,0;-11.2808,7.5797,0;-11.7573,7.0573,0;-3.9774,4.3101,0;-3.515,5.1968,0;-2.6283,4.7345,0;-3.0907,3.8478,0;-5.0763,5.447,0;.7577,-2.3827,0;-3.671,6.124,0;-1.5826,4.1415,0;
Duplicates	CHEMBL5185201_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185201_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185201_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185201_p7.sdf