CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188339_p7 (2530312)

Formula C₃₄H₃₉N₄O₄S

MW 599.77

InChIKey MOKNVFUZHQLCHW-GXKZQEGRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 82

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 88

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.25

logP 7.5595

PSA 109.36

MR 178.764

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.68064

PM7_Total_Energy_ev -6797.66811

PM7_Electronic_Energy_ev -71813.22627

PM7_Dipole_Debye 31.76036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.899

PM7_LUMO_Energy_ev -3.421

PM7_COSMO_Area_square_ang 592.85

PM7_COSMO_Volue_cubic_ang 719.44

PM7_Electron_Affinity_ev 3.421

PM7_Ionization_Energy_ev 9.899

PM7_Energy_Gap_ev 6.478

PM7_Global_Hardness_ev 3.239

PM7_Global_Softness_ev 0.30873726458783574

PM7_Chemical_Potential_ev -6.66

PM7_Electronigativity_ev 6.66

PM7_Back_Donation_Energy_ev -0.80975

PM7_Electrophilicity_ev 6.847113306576103

OPENEYE_Name [2,6-dimethoxy-4-[4-phenyl-5-(2-thienyl)-1~{H}-imidazol-2-yl]phenyl] (1~{S},5~{R})-3-piperidin-1-ium-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate

SMILES c1ccc(cc1)c2c([nH]c(n2)c3cc(c(c(c3)OC)OC(=O)N4C5CCC4CC(C5)[NH+]6CCCCC6)OC)c7cccs7

Canonical_SMILES COc1cc(cc(c1OC(=O)N1[C@@H]2CC[C@H]1C[C@@H](C2)[NH+]1CCCCC1)OC)c1[nH]c(c(n1)c1ccccc1)c1cccs1

InChI 1/C34H38N4O4S/c1-40-27-18-23(33-35-30(22-10-5-3-6-11-22)31(36-33)29-12-9-17-43-29)19-28(41-2)32(27)42-34(39)38-24-13-14-25(38)21-26(20-24)37-15-7-4-8-16-37/h3,5-6,9-12,17-19,24-26H,4,7-8,13-16,20-21H2,1-2H3,(H,35,36)/p+1/fC34H39N4O4S/h36-37H/q+1

InChI_3D 1S/C34H38N4O4S/c1-40-27-18-23(33-35-30(22-10-5-3-6-11-22)31(36-33)29-12-9-17-43-29)19-28(41-2)32(27)42-34(39)38-24-13-14-25(38)21-26(20-24)37-15-7-4-8-16-37/h3,5-6,9-12,17-19,24-26H,4,7-8,13-16,20-21H2,1-2H3,(H,35,36)/p+1/t24-,25+,26-

AuxInfo 1/1/N:33,34,1,21,2,3,22,23,4,5,6,7,24,25,28,29,10,8,9,26,27,11,12,30,31,32,13,14,18,16,17,15,19,20,35,36,38,37,39,41,42,40,43/E:(1,2)(5,6)(7,8)(10,11)(13,14)(15,16)(18,19)(20,21)(24,25)(27,28)(40,41)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;;d4;d5s6;d8s9;s8;d9;d13s14;s11;d16;d7s17;s12;;;s21;s21;;s24;;;s22;s23;s24s26;s25s27;s26s27;;;s16d19;s17s19;s20s30s31;s28s29s32;d20;s15s20;s13s33;s14s34;s10s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s36;s38;/rC:-6.5159,13.5278,0;-5.5368,13.7314,0;-6.8346,12.5799,0;-1.3083,12.7525,0;-4.8696,12.9795,0;-6.1674,11.828,0;-1.5233,11.7744,0;-2.3617,7.8228,0;-4.0885,7.654,0;-2.172,13.2562,0;-5.1816,12.024,0;-3.2735,8.2336,0;-2.2639,6.8224,0;-3.9907,6.6536,0;-3.0779,6.2327,0;-4.0201,10.715,0;-3.0247,10.811,0;-2.5199,11.6742,0;-3.3708,9.2288,0;-2.0701,4.8241,0;3.4502,.7625,0;2.5764,1.2488,0;3.4718,-.2373,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;1.7154,.73,0;2.6108,-.7561,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-.5406,6.996,0;-5.715,6.4902,0;-4.2341,9.7368,0;-2.6201,9.8962,0;-1.9728,3.8288,0;1.7282,-.2751,0;-1.2568,5.4059,0;-2.9806,5.2374,0;-1.3522,6.4117,0;-4.8057,6.0741,0;-2.9224,12.5946,0;-6.8477,13.9018,0;-5.3795,14.206,0;-7.3245,12.4802,0;-.8503,12.9533,0;-4.3801,13.0814,0;-6.3268,11.3541,0;-1.1909,11.4009,0;-1.9555,8.1143,0;-4.5435,7.8614,0;-2.2206,13.7539,0;3.9443,.6853,0;3.6129,1.2353,0;2.8913,1.6371,0;2.2483,1.626,0;3.652,-.7037,0;3.9623,-.1404,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;1.5366,1.1969,0;1.2243,.6359,0;2.2982,-1.1463,0;2.94,-1.1324,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-.8328,7.4017,0;-.2485,6.5902,0;-.1348,7.2881,0;-5.507,6.9448,0;-6.1697,6.6982,0;-5.9231,6.0355,0;-2.1315,9.7901,0;1.567,-.7483,0;

Duplicates CHEMBL5188339_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188339_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188339_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188339_p7.sdf

Formula	C₃₄H₃₉N₄O₄S
MW	599.77
InChIKey	MOKNVFUZHQLCHW-GXKZQEGRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	82
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	88
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.25
logP	7.5595
PSA	109.36
MR	178.764
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.68064
PM7_Total_Energy_ev	-6797.66811
PM7_Electronic_Energy_ev	-71813.22627
PM7_Dipole_Debye	31.76036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.899
PM7_LUMO_Energy_ev	-3.421
PM7_COSMO_Area_square_ang	592.85
PM7_COSMO_Volue_cubic_ang	719.44
PM7_Electron_Affinity_ev	3.421
PM7_Ionization_Energy_ev	9.899
PM7_Energy_Gap_ev	6.478
PM7_Global_Hardness_ev	3.239
PM7_Global_Softness_ev	0.30873726458783574
PM7_Chemical_Potential_ev	-6.66
PM7_Electronigativity_ev	6.66
PM7_Back_Donation_Energy_ev	-0.80975
PM7_Electrophilicity_ev	6.847113306576103
OPENEYE_Name	[2,6-dimethoxy-4-[4-phenyl-5-(2-thienyl)-1~{H}-imidazol-2-yl]phenyl] (1~{S},5~{R})-3-piperidin-1-ium-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILES	c1ccc(cc1)c2c([nH]c(n2)c3cc(c(c(c3)OC)OC(=O)N4C5CCC4CC(C5)[NH+]6CCCCC6)OC)c7cccs7
Canonical_SMILES	COc1cc(cc(c1OC(=O)N1[C@@H]2CC[C@H]1C[C@@H](C2)[NH+]1CCCCC1)OC)c1[nH]c(c(n1)c1ccccc1)c1cccs1
InChI	1/C34H38N4O4S/c1-40-27-18-23(33-35-30(22-10-5-3-6-11-22)31(36-33)29-12-9-17-43-29)19-28(41-2)32(27)42-34(39)38-24-13-14-25(38)21-26(20-24)37-15-7-4-8-16-37/h3,5-6,9-12,17-19,24-26H,4,7-8,13-16,20-21H2,1-2H3,(H,35,36)/p+1/fC34H39N4O4S/h36-37H/q+1
InChI_3D	1S/C34H38N4O4S/c1-40-27-18-23(33-35-30(22-10-5-3-6-11-22)31(36-33)29-12-9-17-43-29)19-28(41-2)32(27)42-34(39)38-24-13-14-25(38)21-26(20-24)37-15-7-4-8-16-37/h3,5-6,9-12,17-19,24-26H,4,7-8,13-16,20-21H2,1-2H3,(H,35,36)/p+1/t24-,25+,26-
AuxInfo	1/1/N:33,34,1,21,2,3,22,23,4,5,6,7,24,25,28,29,10,8,9,26,27,11,12,30,31,32,13,14,18,16,17,15,19,20,35,36,38,37,39,41,42,40,43/E:(1,2)(5,6)(7,8)(10,11)(13,14)(15,16)(18,19)(20,21)(24,25)(27,28)(40,41)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;;;d4;d5s6;d8s9;s8;d9;d13s14;s11;d16;d7s17;s12;;;s21;s21;;s24;;;s22;s23;s24s26;s25s27;s26s27;;;s16d19;s17s19;s20s30s31;s28s29s32;d20;s15s20;s13s33;s14s34;s10s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s36;s38;/rC:-6.5159,13.5278,0;-5.5368,13.7314,0;-6.8346,12.5799,0;-1.3083,12.7525,0;-4.8696,12.9795,0;-6.1674,11.828,0;-1.5233,11.7744,0;-2.3617,7.8228,0;-4.0885,7.654,0;-2.172,13.2562,0;-5.1816,12.024,0;-3.2735,8.2336,0;-2.2639,6.8224,0;-3.9907,6.6536,0;-3.0779,6.2327,0;-4.0201,10.715,0;-3.0247,10.811,0;-2.5199,11.6742,0;-3.3708,9.2288,0;-2.0701,4.8241,0;3.4502,.7625,0;2.5764,1.2488,0;3.4718,-.2373,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;1.7154,.73,0;2.6108,-.7561,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-.5406,6.996,0;-5.715,6.4902,0;-4.2341,9.7368,0;-2.6201,9.8962,0;-1.9728,3.8288,0;1.7282,-.2751,0;-1.2568,5.4059,0;-2.9806,5.2374,0;-1.3522,6.4117,0;-4.8057,6.0741,0;-2.9224,12.5946,0;-6.8477,13.9018,0;-5.3795,14.206,0;-7.3245,12.4802,0;-.8503,12.9533,0;-4.3801,13.0814,0;-6.3268,11.3541,0;-1.1909,11.4009,0;-1.9555,8.1143,0;-4.5435,7.8614,0;-2.2206,13.7539,0;3.9443,.6853,0;3.6129,1.2353,0;2.8913,1.6371,0;2.2483,1.626,0;3.652,-.7037,0;3.9623,-.1404,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;1.5366,1.1969,0;1.2243,.6359,0;2.2982,-1.1463,0;2.94,-1.1324,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-.8328,7.4017,0;-.2485,6.5902,0;-.1348,7.2881,0;-5.507,6.9448,0;-6.1697,6.6982,0;-5.9231,6.0355,0;-2.1315,9.7901,0;1.567,-.7483,0;
Duplicates	CHEMBL5188339_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188339_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188339_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188339_p7.sdf