CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111721 (12798)

Formula C₃₇H₄₇N₃O₈

MW 661.79

InChIKey PHPRQHYNDILUAH-IXCJJYDNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 48

Number_Rings 4

Number_Bonds 98

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.74

logP 7.4769

PSA 169.44

MR 184.875

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.42425

PM7_Total_Energy_ev -8101.22185

PM7_Electronic_Energy_ev -88612.91214

PM7_Dipole_Debye 7.29674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.882

PM7_LUMO_Energy_ev -0.977

PM7_COSMO_Area_square_ang 668.19

PM7_COSMO_Volue_cubic_ang 795.2

PM7_Electron_Affinity_ev 0.977

PM7_Ionization_Energy_ev 7.882

PM7_Energy_Gap_ev 6.905

PM7_Global_Hardness_ev 3.4525

PM7_Global_Softness_ev 0.28964518464880523

PM7_Chemical_Potential_ev -4.4295

PM7_Electronigativity_ev 4.4295

PM7_Back_Donation_Energy_ev -0.863125

PM7_Electrophilicity_ev 2.84148736422882

OPENEYE_Name 2-[2-carbamoyl-6-[[4-[[[2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]acetyl]amino]methyl]anilino]methyl]-3-methyl-phenoxy]-3-hydroxy-5-methoxy-4-methyl-benzoic acid

SMILES c1cc(c(c(c1C)C(=O)N)Oc2c(cc(c(c2O)C)OC)C(=O)O)CNc3ccc(cc3)CNC(=O)COC4CC(CCC4C(C)C)C

Canonical_SMILES COc1cc(C(=O)O)c(c(c1C)O)Oc1c(CNc2ccc(cc2)CNC(=O)CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)ccc(c1C(=O)N)C

InChI 1/C37H47N3O8/c1-20(2)27-14-7-21(3)15-30(27)47-19-31(41)40-17-24-9-12-26(13-10-24)39-18-25-11-8-22(4)32(36(38)43)34(25)48-35-28(37(44)45)16-29(46-6)23(5)33(35)42/h8-13,16,20-21,27,30,39,42H,7,14-15,17-19H2,1-6H3,(H2,38,43)(H,40,41)(H,44,45)/f/h40,44H,38H2

InChI_3D 1S/C37H47N3O8/c1-20(2)27-14-7-21(3)15-30(27)47-19-31(41)40-17-24-9-12-26(13-10-24)39-18-25-11-8-22(4)32(36(38)43)34(25)48-35-28(37(44)45)16-29(46-6)23(5)33(35)42/h8-13,16,20-21,27,30,39,42H,7,14-15,17-19H2,1-6H3,(H2,38,43)(H,40,41)(H,44,45)/t21-,27+,30-/m1/s1

AuxInfo 1/1/N:31,32,30,28,29,33,22,1,3,4,2,5,6,23,24,7,34,35,36,37,25,11,13,10,12,14,26,8,15,27,21,9,18,17,16,19,20,38,39,40,43,44,41,42,45,47,48,46/E:(1,2)(9,10)(12,13)(44,45)/F:31,32,30,28,29,33,22,1,3,4,2,5,6,23,24,7,34,35,36,37,25,11,13,10,12,14,26,8,15,27,21,9,18,17,16,19,20,38,39,40,43,44,41,45,42,47,48,46/E:(1,2)(9,10)(12,13)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;s3d4;s1d9;s2;;s5d6;s7d13;s8;s9d12;s13d16;s9;s8;;;s22;;s22s24;s23;s24s26;s11;s13;s25;;;;s10;s12;s21;s26s31s32;s19;s14s35;s21s34;d19;d20;d21;s18;s20;s16s17;s15s33;s27s36;s1;s2;s3;s4;s5;s6;s7;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s38;s39;s40;s44;s45;/rC:;-.8675,.4975,0;-5.211,1.9847,0;-4.339,.4847,0;-4.3419,2.4899,0;-3.47,.9899,0;2.3786,5.3907,0;1.5126,4.8906,0;.8675,1.5027,0;-5.2051,.9847,0;.8675,.4975,0;-.8675,1.5027,0;3.2505,3.8905,0;-3.467,1.995,0;3.2476,4.8957,0;1.5155,3.8854,0;0,2.0104,0;2.3845,3.3803,0;1.735,2.0001,0;.6458,5.3893,0;-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;1.7328,-.0038,0;4.1195,3.3956,0;-11.8133,-5.2482,0;-9.5288,-.2099,0;-10.5317,.7872,0;4.107,6.3995,0;-6.0697,.4821,0;-1.735,2.0001,0;-7.7958,-1.523,0;-10.5288,-.2128,0;2.5995,1.4976,0;-2.6025,2.4976,0;-6.9342,-.0204,0;1.7379,3.0001,0;-.2195,4.888,0;-6.0638,-1.5178,0;2.3875,2.3803,0;.6443,6.3893,0;0,3.0104,0;4.1114,5.3995,0;-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;2.3771,5.8906,0;-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;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;3.8721,2.9612,0;4.3669,3.8301,0;4.554,3.1482,0;-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;3.607,6.3973,0;4.607,6.4017,0;4.1048,6.8995,0;-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;3.0333,1.7463,0;2.5981,.9976,0;-2.604,2.9976,0;-7.368,.2283,0;1.9552,2.129,0;.2109,6.6386,0;

Duplicates CHEMBL111721

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111721.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111721.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111721.sdf

Formula	C₃₇H₄₇N₃O₈
MW	661.79
InChIKey	PHPRQHYNDILUAH-IXCJJYDNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	48
Number_Rings	4
Number_Bonds	98
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.74
logP	7.4769
PSA	169.44
MR	184.875
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.42425
PM7_Total_Energy_ev	-8101.22185
PM7_Electronic_Energy_ev	-88612.91214
PM7_Dipole_Debye	7.29674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.882
PM7_LUMO_Energy_ev	-0.977
PM7_COSMO_Area_square_ang	668.19
PM7_COSMO_Volue_cubic_ang	795.2
PM7_Electron_Affinity_ev	0.977
PM7_Ionization_Energy_ev	7.882
PM7_Energy_Gap_ev	6.905
PM7_Global_Hardness_ev	3.4525
PM7_Global_Softness_ev	0.28964518464880523
PM7_Chemical_Potential_ev	-4.4295
PM7_Electronigativity_ev	4.4295
PM7_Back_Donation_Energy_ev	-0.863125
PM7_Electrophilicity_ev	2.84148736422882
OPENEYE_Name	2-[2-carbamoyl-6-[[4-[[[2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]acetyl]amino]methyl]anilino]methyl]-3-methyl-phenoxy]-3-hydroxy-5-methoxy-4-methyl-benzoic acid
SMILES	c1cc(c(c(c1C)C(=O)N)Oc2c(cc(c(c2O)C)OC)C(=O)O)CNc3ccc(cc3)CNC(=O)COC4CC(CCC4C(C)C)C
Canonical_SMILES	COc1cc(C(=O)O)c(c(c1C)O)Oc1c(CNc2ccc(cc2)CNC(=O)CO[C@@H]2C[C@H](C)CC[C@H]2C(C)C)ccc(c1C(=O)N)C
InChI	1/C37H47N3O8/c1-20(2)27-14-7-21(3)15-30(27)47-19-31(41)40-17-24-9-12-26(13-10-24)39-18-25-11-8-22(4)32(36(38)43)34(25)48-35-28(37(44)45)16-29(46-6)23(5)33(35)42/h8-13,16,20-21,27,30,39,42H,7,14-15,17-19H2,1-6H3,(H2,38,43)(H,40,41)(H,44,45)/f/h40,44H,38H2
InChI_3D	1S/C37H47N3O8/c1-20(2)27-14-7-21(3)15-30(27)47-19-31(41)40-17-24-9-12-26(13-10-24)39-18-25-11-8-22(4)32(36(38)43)34(25)48-35-28(37(44)45)16-29(46-6)23(5)33(35)42/h8-13,16,20-21,27,30,39,42H,7,14-15,17-19H2,1-6H3,(H2,38,43)(H,40,41)(H,44,45)/t21-,27+,30-/m1/s1
AuxInfo	1/1/N:31,32,30,28,29,33,22,1,3,4,2,5,6,23,24,7,34,35,36,37,25,11,13,10,12,14,26,8,15,27,21,9,18,17,16,19,20,38,39,40,43,44,41,42,45,47,48,46/E:(1,2)(9,10)(12,13)(44,45)/F:31,32,30,28,29,33,22,1,3,4,2,5,6,23,24,7,34,35,36,37,25,11,13,10,12,14,26,8,15,27,21,9,18,17,16,19,20,38,39,40,43,44,41,45,42,47,48,46/E:(1,2)(9,10)(12,13)/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;s3d4;s1d9;s2;;s5d6;s7d13;s8;s9d12;s13d16;s9;s8;;;s22;;s22s24;s23;s24s26;s11;s13;s25;;;;s10;s12;s21;s26s31s32;s19;s14s35;s21s34;d19;d20;d21;s18;s20;s16s17;s15s33;s27s36;s1;s2;s3;s4;s5;s6;s7;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s38;s39;s40;s44;s45;/rC:;-.8675,.4975,0;-5.211,1.9847,0;-4.339,.4847,0;-4.3419,2.4899,0;-3.47,.9899,0;2.3786,5.3907,0;1.5126,4.8906,0;.8675,1.5027,0;-5.2051,.9847,0;.8675,.4975,0;-.8675,1.5027,0;3.2505,3.8905,0;-3.467,1.995,0;3.2476,4.8957,0;1.5155,3.8854,0;0,2.0104,0;2.3845,3.3803,0;1.735,2.0001,0;.6458,5.3893,0;-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;1.7328,-.0038,0;4.1195,3.3956,0;-11.8133,-5.2482,0;-9.5288,-.2099,0;-10.5317,.7872,0;4.107,6.3995,0;-6.0697,.4821,0;-1.735,2.0001,0;-7.7958,-1.523,0;-10.5288,-.2128,0;2.5995,1.4976,0;-2.6025,2.4976,0;-6.9342,-.0204,0;1.7379,3.0001,0;-.2195,4.888,0;-6.0638,-1.5178,0;2.3875,2.3803,0;.6443,6.3893,0;0,3.0104,0;4.1114,5.3995,0;-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;2.3771,5.8906,0;-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;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;3.8721,2.9612,0;4.3669,3.8301,0;4.554,3.1482,0;-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;3.607,6.3973,0;4.607,6.4017,0;4.1048,6.8995,0;-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;3.0333,1.7463,0;2.5981,.9976,0;-2.604,2.9976,0;-7.368,.2283,0;1.9552,2.129,0;.2109,6.6386,0;
Duplicates	CHEMBL111721
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111721.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111721.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111721.sdf