CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186421_s0 (2528273)

Formula C₃₆H₅₇N₅O₉

MW 703.87

InChIKey MRNHNPXCVMVBNW-UXGZGUFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 50

Number_Rings 2

Number_Bonds 108

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 3.41

logP 4.6002

PSA 183.68

MR 192.427

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -402.14235

PM7_Total_Energy_ev -8782.00502

PM7_Electronic_Energy_ev -98694.99821

PM7_Dipole_Debye 2.36698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.74

PM7_LUMO_Energy_ev 0.212

PM7_COSMO_Area_square_ang 696.31

PM7_COSMO_Volue_cubic_ang 906.02

PM7_Electron_Affinity_ev -0.212

PM7_Ionization_Energy_ev 8.74

PM7_Energy_Gap_ev 8.952

PM7_Global_Hardness_ev 4.476

PM7_Global_Softness_ev 0.22341376228775692

PM7_Chemical_Potential_ev -4.264

PM7_Electronigativity_ev 4.264

PM7_Back_Donation_Energy_ev -1.119

PM7_Electrophilicity_ev 2.0310205540661306

OPENEYE_Name 4-[[(1~{S})-2-[[(1~{S})-2-[(2~{S})-2-[[(1~{S})-1-[4-[(1~{R})-1-(di~{tert}-butylamino)oxyethyl]phenoxy]carbonyl-2-methyl-propyl]carbamoyl]pyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid

SMILES c1cc(ccc1C(C)ON(C(C)(C)C)C(C)(C)C)OC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)O

Canonical_SMILES O=C(N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Oc1ccc(cc1)[C@H](ON(C(C)(C)C)C(C)(C)C)C)C(C)C)C)C)CCC(=O)O

InChI 1/C36H57N5O9/c1-21(2)30(34(48)49-26-16-14-25(15-17-26)24(5)50-41(35(6,7)8)36(9,10)11)39-32(46)27-13-12-20-40(27)33(47)23(4)38-31(45)22(3)37-28(42)18-19-29(43)44/h14-17,21-24,27,30H,12-13,18-20H2,1-11H3,(H,37,42)(H,38,45)(H,39,46)(H,43,44)/f/h37-39,43H

InChI_3D 1S/C36H57N5O9/c1-21(2)30(34(48)49-26-16-14-25(15-17-26)24(5)50-41(35(6,7)8)36(9,10)11)39-32(46)27-13-12-20-40(27)33(47)23(4)38-31(45)22(3)37-28(42)18-19-29(43)44/h14-17,21-24,27,30H,12-13,18-20H2,1-11H3,(H,37,42)(H,38,45)(H,39,46)(H,43,44)/t22-,23-,24+,27-,30-/m0/s1

AuxInfo 1/1/N:20,21,19,18,17,22,23,24,25,26,27,13,14,1,2,3,4,28,29,15,34,32,31,30,5,6,16,9,11,33,10,7,8,12,35,36,40,39,38,37,41,44,46,48,45,42,43,47,49,50/E:(1,2)(6,7,8,9,10,11)(14,15)(16,17)(35,36)(43,44)/F:20,21,19,18,17,22,23,24,25,26,27,13,14,1,2,3,4,28,29,15,34,32,31,30,5,6,16,9,11,33,10,7,8,12,35,36,40,39,38,37,41,44,48,46,45,42,43,47,49,50/E:(1,2)(6,7,8,9,10,11)(14,15)(16,17)(35,36)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s13;s13;s7s14;;;;;;;;;;;;s9;s11s28;s5s17;s8s18;s10s19;s12;s20s21s33;s22s23s24;s25s26s27;s8s15s16;s7s33;s10s31;s9s32;s35s36;d7;d8;d9;d10;d11;d12;s11;s6s12;s30s41;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s38;s39;s40;s48;/rC:5.3148,-2.5285,0;6.8182,-1.6626,0;4.8131,-1.6574,0;6.3166,-.7915,0;6.3148,-2.5266,0;5.3115,-.7845,0;1.8142,1.8173,0;.4981,3.2926,0;1.8594,6.3928,0;-.3713,5.5233,0;4.4598,4.8967,0;3.8124,.0831,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.9473,-3.8923,0;-1.2355,4.2899,0;.626,7.2569,0;4.6789,.5822,0;5.0464,1.9478,0;8.5438,-5.395,0;9.5449,-4.3961,0;7.5449,-4.394,0;10.279,-2.3969,0;8.9134,-2.0294,0;9.9116,-3.7625,0;2.7262,5.8941,0;3.593,5.3954,0;6.8139,-3.3932,0;-.3687,3.7913,0;.1274,6.3901,0;3.3133,.9497,0;4.1799,1.4487,0;8.5449,-4.395,0;9.4125,-2.896,0;.5008,1.5426,0;2.8142,1.8162,0;.13,4.6581,0;.9942,5.8914,0;8.5459,-3.395,0;1.3151,2.6838,0;1.3634,3.7939,0;1.8579,7.3928,0;-1.3713,5.5218,0;4.4613,3.8967,0;3.3115,-.7824,0;5.325,5.3981,0;4.8124,.082,0;7.6804,-2.8941,0;5.0649,-2.9616,0;7.3182,-1.6638,0;4.3131,-1.6584,0;6.5683,-.3595,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;6.1969,-4.3255,0;5.6978,-3.459,0;5.514,-4.1418,0;-1.4848,3.8566,0;-1.6688,4.5393,0;-.9861,4.7233,0;1.0594,7.0076,0;.1926,7.5062,0;.8754,7.6903,0;5.1122,.8317,0;4.2457,.3327,0;4.9285,.1489,0;5.296,1.5145,0;4.7969,2.3811,0;5.4797,2.1974,0;8.0438,-5.3945,0;9.0438,-5.3956,0;8.5433,-5.895,0;9.5443,-4.8961,0;9.5454,-3.8961,0;10.0449,-4.3966,0;7.5454,-3.894,0;7.5443,-4.894,0;7.0449,-4.3934,0;10.0295,-1.9636,0;10.5286,-2.8302,0;10.7123,-2.1473,0;9.3467,-1.7799,0;8.4801,-2.2789,0;8.6639,-1.5961,0;10.3448,-3.513,0;10.1611,-4.1958,0;9.4783,-4.0121,0;2.9755,6.3275,0;2.4769,5.4607,0;3.3437,4.962,0;3.8423,5.8288,0;7.0634,-3.8265,0;-.618,3.3579,0;-.306,6.6394,0;2.88,.7001,0;3.9303,1.882,0;3.0647,2.249,0;.63,4.6588,0;.9949,5.3914,0;5.7584,5.1487,0;

Duplicates CHEMBL5186421_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186421_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186421_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186421_s0.sdf

Formula	C₃₆H₅₇N₅O₉
MW	703.87
InChIKey	MRNHNPXCVMVBNW-UXGZGUFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	50
Number_Rings	2
Number_Bonds	108
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	3.41
logP	4.6002
PSA	183.68
MR	192.427
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-402.14235
PM7_Total_Energy_ev	-8782.00502
PM7_Electronic_Energy_ev	-98694.99821
PM7_Dipole_Debye	2.36698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.74
PM7_LUMO_Energy_ev	0.212
PM7_COSMO_Area_square_ang	696.31
PM7_COSMO_Volue_cubic_ang	906.02
PM7_Electron_Affinity_ev	-0.212
PM7_Ionization_Energy_ev	8.74
PM7_Energy_Gap_ev	8.952
PM7_Global_Hardness_ev	4.476
PM7_Global_Softness_ev	0.22341376228775692
PM7_Chemical_Potential_ev	-4.264
PM7_Electronigativity_ev	4.264
PM7_Back_Donation_Energy_ev	-1.119
PM7_Electrophilicity_ev	2.0310205540661306
OPENEYE_Name	4-[[(1~{S})-2-[[(1~{S})-2-[(2~{S})-2-[[(1~{S})-1-[4-[(1~{R})-1-(di~{tert}-butylamino)oxyethyl]phenoxy]carbonyl-2-methyl-propyl]carbamoyl]pyrrolidin-1-yl]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid
SMILES	c1cc(ccc1C(C)ON(C(C)(C)C)C(C)(C)C)OC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)O
Canonical_SMILES	O=C(N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)Oc1ccc(cc1)[C@H](ON(C(C)(C)C)C(C)(C)C)C)C(C)C)C)C)CCC(=O)O
InChI	1/C36H57N5O9/c1-21(2)30(34(48)49-26-16-14-25(15-17-26)24(5)50-41(35(6,7)8)36(9,10)11)39-32(46)27-13-12-20-40(27)33(47)23(4)38-31(45)22(3)37-28(42)18-19-29(43)44/h14-17,21-24,27,30H,12-13,18-20H2,1-11H3,(H,37,42)(H,38,45)(H,39,46)(H,43,44)/f/h37-39,43H
InChI_3D	1S/C36H57N5O9/c1-21(2)30(34(48)49-26-16-14-25(15-17-26)24(5)50-41(35(6,7)8)36(9,10)11)39-32(46)27-13-12-20-40(27)33(47)23(4)38-31(45)22(3)37-28(42)18-19-29(43)44/h14-17,21-24,27,30H,12-13,18-20H2,1-11H3,(H,37,42)(H,38,45)(H,39,46)(H,43,44)/t22-,23-,24+,27-,30-/m0/s1
AuxInfo	1/1/N:20,21,19,18,17,22,23,24,25,26,27,13,14,1,2,3,4,28,29,15,34,32,31,30,5,6,16,9,11,33,10,7,8,12,35,36,40,39,38,37,41,44,46,48,45,42,43,47,49,50/E:(1,2)(6,7,8,9,10,11)(14,15)(16,17)(35,36)(43,44)/F:20,21,19,18,17,22,23,24,25,26,27,13,14,1,2,3,4,28,29,15,34,32,31,30,5,6,16,9,11,33,10,7,8,12,35,36,40,39,38,37,41,44,48,46,45,42,43,47,49,50/E:(1,2)(6,7,8,9,10,11)(14,15)(16,17)(35,36)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s13;s13;s7s14;;;;;;;;;;;;s9;s11s28;s5s17;s8s18;s10s19;s12;s20s21s33;s22s23s24;s25s26s27;s8s15s16;s7s33;s10s31;s9s32;s35s36;d7;d8;d9;d10;d11;d12;s11;s6s12;s30s41;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s38;s39;s40;s48;/rC:5.3148,-2.5285,0;6.8182,-1.6626,0;4.8131,-1.6574,0;6.3166,-.7915,0;6.3148,-2.5266,0;5.3115,-.7845,0;1.8142,1.8173,0;.4981,3.2926,0;1.8594,6.3928,0;-.3713,5.5233,0;4.4598,4.8967,0;3.8124,.0831,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.9473,-3.8923,0;-1.2355,4.2899,0;.626,7.2569,0;4.6789,.5822,0;5.0464,1.9478,0;8.5438,-5.395,0;9.5449,-4.3961,0;7.5449,-4.394,0;10.279,-2.3969,0;8.9134,-2.0294,0;9.9116,-3.7625,0;2.7262,5.8941,0;3.593,5.3954,0;6.8139,-3.3932,0;-.3687,3.7913,0;.1274,6.3901,0;3.3133,.9497,0;4.1799,1.4487,0;8.5449,-4.395,0;9.4125,-2.896,0;.5008,1.5426,0;2.8142,1.8162,0;.13,4.6581,0;.9942,5.8914,0;8.5459,-3.395,0;1.3151,2.6838,0;1.3634,3.7939,0;1.8579,7.3928,0;-1.3713,5.5218,0;4.4613,3.8967,0;3.3115,-.7824,0;5.325,5.3981,0;4.8124,.082,0;7.6804,-2.8941,0;5.0649,-2.9616,0;7.3182,-1.6638,0;4.3131,-1.6584,0;6.5683,-.3595,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;6.1969,-4.3255,0;5.6978,-3.459,0;5.514,-4.1418,0;-1.4848,3.8566,0;-1.6688,4.5393,0;-.9861,4.7233,0;1.0594,7.0076,0;.1926,7.5062,0;.8754,7.6903,0;5.1122,.8317,0;4.2457,.3327,0;4.9285,.1489,0;5.296,1.5145,0;4.7969,2.3811,0;5.4797,2.1974,0;8.0438,-5.3945,0;9.0438,-5.3956,0;8.5433,-5.895,0;9.5443,-4.8961,0;9.5454,-3.8961,0;10.0449,-4.3966,0;7.5454,-3.894,0;7.5443,-4.894,0;7.0449,-4.3934,0;10.0295,-1.9636,0;10.5286,-2.8302,0;10.7123,-2.1473,0;9.3467,-1.7799,0;8.4801,-2.2789,0;8.6639,-1.5961,0;10.3448,-3.513,0;10.1611,-4.1958,0;9.4783,-4.0121,0;2.9755,6.3275,0;2.4769,5.4607,0;3.3437,4.962,0;3.8423,5.8288,0;7.0634,-3.8265,0;-.618,3.3579,0;-.306,6.6394,0;2.88,.7001,0;3.9303,1.882,0;3.0647,2.249,0;.63,4.6588,0;.9949,5.3914,0;5.7584,5.1487,0;
Duplicates	CHEMBL5186421_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186421_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186421_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186421_s0.sdf