CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112371_t1 (13556)

Formula C₃₄H₄₀N₃O₈

MW 618.71

InChIKey GJXBUWWIZSSAMP-LXKPEKMUNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 86

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 6.9

logP 7.7867

PSA 151.94

MR 173.647

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.16275

PM7_Total_Energy_ev -7636.26306

PM7_Electronic_Energy_ev -75917.0652

PM7_Dipole_Debye 15.19332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.577

PM7_LUMO_Energy_ev 1.324

PM7_COSMO_Area_square_ang 620.23

PM7_COSMO_Volue_cubic_ang 748.26

PM7_Electron_Affinity_ev -1.324

PM7_Ionization_Energy_ev 5.577

PM7_Energy_Gap_ev 6.901

PM7_Global_Hardness_ev 3.4505

PM7_Global_Softness_ev 0.2898130705694827

PM7_Chemical_Potential_ev -2.1265

PM7_Electronigativity_ev 2.1265

PM7_Back_Donation_Energy_ev -0.862625

PM7_Electrophilicity_ev 0.6552676785973047

OPENEYE_Name 2-[2-[[4-[[[2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]acetyl]amino]methyl]anilino]methyl]-6-methoxy-phenoxy]-5-nitro-benzoate

SMILES c1cc(c(c(c1)OC)Oc2ccc(cc2C(=O)[O-])N(=O)=O)CNc3ccc(cc3)CNC(=O)COC4CC(CCC4C(C)C)C

Canonical_SMILES COc1cccc(c1Oc1ccc(cc1C(=O)O)N(=O)=O)CNc1ccc(cc1)CNC(=O)CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C

InChI 1/C34H41N3O8/c1-21(2)27-14-8-22(3)16-31(27)44-20-32(38)36-18-23-9-11-25(12-10-23)35-19-24-6-5-7-30(43-4)33(24)45-29-15-13-26(37(41)42)17-28(29)34(39)40/h5-7,9-13,15,17,21-22,27,31,35H,8,14,16,18-20H2,1-4H3,(H,36,38)(H,39,40)/p-1/fC34H40N3O8/h36H/q-1

InChI_3D 1S/C34H41N3O8/c1-21(2)27-14-8-22(3)16-31(27)44-20-32(38)36-18-23-9-11-25(12-10-23)35-19-24-6-5-7-30(43-4)33(24)45-29-15-13-26(37(41)42)17-28(29)34(39)40/h5-7,9-13,15,17,21-22,27,31,35H,8,14,16,18-20H2,1-4H3,(H,36,38)(H,39,40)/t22-,27+,31-/m1/s1

AuxInfo 1/1/N:28,29,27,30,1,2,8,21,3,4,5,6,7,22,9,23,10,31,32,33,34,24,12,13,14,15,25,11,16,17,26,20,18,19,35,36,37,40,39,42,38,41,44,45,43/E:(1,2)(9,10)(11,12)(39,40)(41,42)/F:m/E:m/CRV:37.5/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;d7;;s10;s3d4;s2;s5d6;s7d10;s9d11;d8;d13s17;s11;;;s21;;s21s23;s22;s23s25;s24;;;;s12;s13;s20;s25s28s29;s14s32;s20s31;s15;d37;d19;d20;d37;s19;s16s18;s17s30;s26s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;/rC:;-.8675,.4975,0;-5.211,1.9847,0;-4.339,.4847,0;-4.3419,2.4899,0;-3.47,.9899,0;3.2595,3.8906,0;.8675,.4975,0;2.389,3.388,0;2.392,5.3931,0;1.5215,4.8905,0;-5.2051,.9847,0;-.8675,1.5027,0;-3.467,1.995,0;3.2566,4.8906,0;1.5155,3.8854,0;.8675,1.5027,0;0,2.0104,0;.6569,5.3931,0;-6.9313,-1.0204,0;-12.1535,-2.5578,0;-11.5137,-1.7893,0;-10.8232,-3.6718,0;-11.8133,-3.4982,0;-10.5236,-1.9628,0;-10.1733,-2.905,0;-11.8133,-5.2482,0;-9.5288,-.2099,0;-10.5317,.7872,0;2.5995,1.4976,0;-6.0697,.4821,0;-1.735,2.0001,0;-7.7958,-1.523,0;-10.5288,-.2128,0;-2.6025,2.4976,0;-6.9342,-.0204,0;4.1226,5.3906,0;4.1226,6.3906,0;.6599,6.3931,0;-6.0638,-1.5178,0;4.9887,4.8906,0;-.2106,4.8956,0;0,3.0104,0;1.735,2.0001,0;-8.6604,-2.0255,0;0,-.5,0;-1.3001,.2469,0;-5.6451,2.2328,0;-4.3383,-.0153,0;-4.3449,2.9899,0;-3.037,.7399,0;3.6929,3.6412,0;1.3001,.2469,0;2.3905,2.888,0;2.3927,5.8931,0;-12.5865,-2.8078,0;-12.4757,-2.1754,0;-11.9474,-1.5405,0;-11.3436,-1.3191,0;-10.3909,-3.9231,0;-10.9947,-4.1415,0;-12.3058,-3.5846,0;-10.0316,-1.8736,0;-9.8523,-3.2883,0;-11.3133,-5.2482,0;-12.3133,-5.2482,0;-11.8133,-5.7482,0;-9.5302,.2901,0;-9.5273,-.7099,0;-9.0288,-.2084,0;-11.0317,.7857,0;-10.0317,.7886,0;-10.5332,1.2871,0;2.3483,1.0653,0;2.8508,1.9299,0;3.0318,1.2463,0;-5.8184,.0499,0;-6.3209,.9144,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-7.5445,-1.9552,0;-8.0471,-1.0907,0;-11.0288,-.2143,0;-2.604,2.9976,0;-7.368,.2283,0;

Duplicates CHEMBL112371_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112371_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112371_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112371_t1.sdf

Formula	C₃₄H₄₀N₃O₈
MW	618.71
InChIKey	GJXBUWWIZSSAMP-LXKPEKMUNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	86
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	6.9
logP	7.7867
PSA	151.94
MR	173.647
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.16275
PM7_Total_Energy_ev	-7636.26306
PM7_Electronic_Energy_ev	-75917.0652
PM7_Dipole_Debye	15.19332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.577
PM7_LUMO_Energy_ev	1.324
PM7_COSMO_Area_square_ang	620.23
PM7_COSMO_Volue_cubic_ang	748.26
PM7_Electron_Affinity_ev	-1.324
PM7_Ionization_Energy_ev	5.577
PM7_Energy_Gap_ev	6.901
PM7_Global_Hardness_ev	3.4505
PM7_Global_Softness_ev	0.2898130705694827
PM7_Chemical_Potential_ev	-2.1265
PM7_Electronigativity_ev	2.1265
PM7_Back_Donation_Energy_ev	-0.862625
PM7_Electrophilicity_ev	0.6552676785973047
OPENEYE_Name	2-[2-[[4-[[[2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]acetyl]amino]methyl]anilino]methyl]-6-methoxy-phenoxy]-5-nitro-benzoate
SMILES	c1cc(c(c(c1)OC)Oc2ccc(cc2C(=O)[O-])N(=O)=O)CNc3ccc(cc3)CNC(=O)COC4CC(CCC4C(C)C)C
Canonical_SMILES	COc1cccc(c1Oc1ccc(cc1C(=O)O)N(=O)=O)CNc1ccc(cc1)CNC(=O)CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChI	1/C34H41N3O8/c1-21(2)27-14-8-22(3)16-31(27)44-20-32(38)36-18-23-9-11-25(12-10-23)35-19-24-6-5-7-30(43-4)33(24)45-29-15-13-26(37(41)42)17-28(29)34(39)40/h5-7,9-13,15,17,21-22,27,31,35H,8,14,16,18-20H2,1-4H3,(H,36,38)(H,39,40)/p-1/fC34H40N3O8/h36H/q-1
InChI_3D	1S/C34H41N3O8/c1-21(2)27-14-8-22(3)16-31(27)44-20-32(38)36-18-23-9-11-25(12-10-23)35-19-24-6-5-7-30(43-4)33(24)45-29-15-13-26(37(41)42)17-28(29)34(39)40/h5-7,9-13,15,17,21-22,27,31,35H,8,14,16,18-20H2,1-4H3,(H,36,38)(H,39,40)/t22-,27+,31-/m1/s1
AuxInfo	1/1/N:28,29,27,30,1,2,8,21,3,4,5,6,7,22,9,23,10,31,32,33,34,24,12,13,14,15,25,11,16,17,26,20,18,19,35,36,37,40,39,42,38,41,44,45,43/E:(1,2)(9,10)(11,12)(39,40)(41,42)/F:m/E:m/CRV:37.5/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;d7;;s10;s3d4;s2;s5d6;s7d10;s9d11;d8;d13s17;s11;;;s21;;s21s23;s22;s23s25;s24;;;;s12;s13;s20;s25s28s29;s14s32;s20s31;s15;d37;d19;d20;d37;s19;s16s18;s17s30;s26s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;/rC:;-.8675,.4975,0;-5.211,1.9847,0;-4.339,.4847,0;-4.3419,2.4899,0;-3.47,.9899,0;3.2595,3.8906,0;.8675,.4975,0;2.389,3.388,0;2.392,5.3931,0;1.5215,4.8905,0;-5.2051,.9847,0;-.8675,1.5027,0;-3.467,1.995,0;3.2566,4.8906,0;1.5155,3.8854,0;.8675,1.5027,0;0,2.0104,0;.6569,5.3931,0;-6.9313,-1.0204,0;-12.1535,-2.5578,0;-11.5137,-1.7893,0;-10.8232,-3.6718,0;-11.8133,-3.4982,0;-10.5236,-1.9628,0;-10.1733,-2.905,0;-11.8133,-5.2482,0;-9.5288,-.2099,0;-10.5317,.7872,0;2.5995,1.4976,0;-6.0697,.4821,0;-1.735,2.0001,0;-7.7958,-1.523,0;-10.5288,-.2128,0;-2.6025,2.4976,0;-6.9342,-.0204,0;4.1226,5.3906,0;4.1226,6.3906,0;.6599,6.3931,0;-6.0638,-1.5178,0;4.9887,4.8906,0;-.2106,4.8956,0;0,3.0104,0;1.735,2.0001,0;-8.6604,-2.0255,0;0,-.5,0;-1.3001,.2469,0;-5.6451,2.2328,0;-4.3383,-.0153,0;-4.3449,2.9899,0;-3.037,.7399,0;3.6929,3.6412,0;1.3001,.2469,0;2.3905,2.888,0;2.3927,5.8931,0;-12.5865,-2.8078,0;-12.4757,-2.1754,0;-11.9474,-1.5405,0;-11.3436,-1.3191,0;-10.3909,-3.9231,0;-10.9947,-4.1415,0;-12.3058,-3.5846,0;-10.0316,-1.8736,0;-9.8523,-3.2883,0;-11.3133,-5.2482,0;-12.3133,-5.2482,0;-11.8133,-5.7482,0;-9.5302,.2901,0;-9.5273,-.7099,0;-9.0288,-.2084,0;-11.0317,.7857,0;-10.0317,.7886,0;-10.5332,1.2871,0;2.3483,1.0653,0;2.8508,1.9299,0;3.0318,1.2463,0;-5.8184,.0499,0;-6.3209,.9144,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-7.5445,-1.9552,0;-8.0471,-1.0907,0;-11.0288,-.2143,0;-2.604,2.9976,0;-7.368,.2283,0;
Duplicates	CHEMBL112371_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112371_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112371_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112371_t1.sdf