CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112371_t0 (13555)

Formula C₃₄H₄₁N₃O₈

MW 619.71

InChIKey GJXBUWWIZSSAMP-QSPFTBNGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.58

logP 7.6781

PSA 155.78

MR 172.066

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.11812

PM7_Total_Energy_ev -7647.67018

PM7_Electronic_Energy_ev -77185.88587

PM7_Dipole_Debye 6.81378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.089

PM7_LUMO_Energy_ev -1.517

PM7_COSMO_Area_square_ang 637.54

PM7_COSMO_Volue_cubic_ang 742.98

PM7_Electron_Affinity_ev 1.517

PM7_Ionization_Energy_ev 8.089

PM7_Energy_Gap_ev 6.572

PM7_Global_Hardness_ev 3.286

PM7_Global_Softness_ev 0.30432136335970783

PM7_Chemical_Potential_ev -4.803

PM7_Electronigativity_ev 4.803

PM7_Back_Donation_Energy_ev -0.8215

PM7_Electrophilicity_ev 3.5101657029823494

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-benzoic acid

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)/f/h36,39H

InChI_3D 1S/C34H42N3O8/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)(H,41,42)/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:28,29,27,30,1,2,8,21,3,4,5,6,7,22,9,23,10,31,32,33,34,24,12,13,14,15,25,11,16,17,26,20,18,19,35,36,37,40,42,39,38,41,44,45,43/E:(1,2)(9,10)(11,12)(41,42)/CRV:37.5/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;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;s42;/rC:;-.8675,.4975,0;-5.211,1.9847,0;-4.339,.4847,0;-4.3419,2.4899,0;-3.47,.9899,0;2.392,6.1431,0;.8675,.4975,0;1.5215,5.6405,0;3.2595,4.6406,0;2.389,4.138,0;-5.2051,.9847,0;-.8675,1.5027,0;-3.467,1.995,0;3.2566,5.6406,0;1.5155,4.6354,0;.8675,1.5027,0;0,2.0104,0;2.3941,2.388,0;-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;1.7379,3.0001,0;-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;4.1226,6.1406,0;4.9887,5.6406,0;1.5296,1.8854,0;-6.0638,-1.5178,0;4.1226,7.1406,0;3.2616,1.8905,0;0,3.7604,0;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;2.3927,6.6431,0;1.3001,.2469,0;1.0892,5.8918,0;3.6929,4.3912,0;-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;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-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;3.2631,1.3905,0;

Duplicates CHEMBL112371_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112371_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112371_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112371_t0.sdf

Formula	C₃₄H₄₁N₃O₈
MW	619.71
InChIKey	GJXBUWWIZSSAMP-QSPFTBNGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.58
logP	7.6781
PSA	155.78
MR	172.066
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.11812
PM7_Total_Energy_ev	-7647.67018
PM7_Electronic_Energy_ev	-77185.88587
PM7_Dipole_Debye	6.81378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.089
PM7_LUMO_Energy_ev	-1.517
PM7_COSMO_Area_square_ang	637.54
PM7_COSMO_Volue_cubic_ang	742.98
PM7_Electron_Affinity_ev	1.517
PM7_Ionization_Energy_ev	8.089
PM7_Energy_Gap_ev	6.572
PM7_Global_Hardness_ev	3.286
PM7_Global_Softness_ev	0.30432136335970783
PM7_Chemical_Potential_ev	-4.803
PM7_Electronigativity_ev	4.803
PM7_Back_Donation_Energy_ev	-0.8215
PM7_Electrophilicity_ev	3.5101657029823494
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-benzoic acid
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)/f/h36,39H
InChI_3D	1S/C34H42N3O8/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)(H,41,42)/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:28,29,27,30,1,2,8,21,3,4,5,6,7,22,9,23,10,31,32,33,34,24,12,13,14,15,25,11,16,17,26,20,18,19,35,36,37,40,42,39,38,41,44,45,43/E:(1,2)(9,10)(11,12)(41,42)/CRV:37.5/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;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;s42;/rC:;-.8675,.4975,0;-5.211,1.9847,0;-4.339,.4847,0;-4.3419,2.4899,0;-3.47,.9899,0;2.392,6.1431,0;.8675,.4975,0;1.5215,5.6405,0;3.2595,4.6406,0;2.389,4.138,0;-5.2051,.9847,0;-.8675,1.5027,0;-3.467,1.995,0;3.2566,5.6406,0;1.5155,4.6354,0;.8675,1.5027,0;0,2.0104,0;2.3941,2.388,0;-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;1.7379,3.0001,0;-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;4.1226,6.1406,0;4.9887,5.6406,0;1.5296,1.8854,0;-6.0638,-1.5178,0;4.1226,7.1406,0;3.2616,1.8905,0;0,3.7604,0;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;2.3927,6.6431,0;1.3001,.2469,0;1.0892,5.8918,0;3.6929,4.3912,0;-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;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-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;3.2631,1.3905,0;
Duplicates	CHEMBL112371_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112371_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112371_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112371_t0.sdf