CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196387_s0 (2539175)

Formula C₃₆H₄₅N₆O₈P

MW 720.76

InChIKey KUANPMBUHXDBFU-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 101

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 14

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 3.43

logP 4.9904

PSA 162.54

MR 200.837

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -295.30314

PM7_Total_Energy_ev -8686.31281

PM7_Electronic_Energy_ev -98614.98337

PM7_Dipole_Debye 6.83796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.744

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 665.53

PM7_COSMO_Volue_cubic_ang 849.58

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 8.744

PM7_Energy_Gap_ev 7.94

PM7_Global_Hardness_ev 3.97

PM7_Global_Softness_ev 0.2518891687657431

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -0.9925

PM7_Electrophilicity_ev 2.8704125944584384

OPENEYE_Name butyl 4-[(2~{R})-2-[[6-[(3~{S})-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidine-4-carbonyl]amino]-3-[(2~{S})-8-methyl-2-oxo-4~{H}-1,3,2$l^{5}-benzodioxaphosphinin-2-yl]propanoyl]piperazine-1-carboxylate

SMILES c1ccc(cc1)c2nc(cc(n2)N3CCC(C3)OC)C(=O)NC(C(=O)N4CCN(CC4)C(=O)OCCCC)CP5(=O)Oc6c(cccc6C)CO5

Canonical_SMILES CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](C[P@]1(=O)OCc2c(O1)c(C)ccc2)NC(=O)c1cc(nc(n1)c1ccccc1)N1CC[C@@H](C1)OC

InChI 1/C36H45N6O8P/c1-4-5-20-48-36(45)41-18-16-40(17-19-41)35(44)30(24-51(46)49-23-27-13-9-10-25(2)32(27)50-51)38-34(43)29-21-31(42-15-14-28(22-42)47-3)39-33(37-29)26-11-7-6-8-12-26/h6-13,21,28,30H,4-5,14-20,22-24H2,1-3H3,(H,38,43)/f/h38H

InChI_3D 1S/C36H45N6O8P/c1-4-5-20-48-36(45)41-18-16-40(17-19-41)35(44)30(24-51(46)49-23-27-13-9-10-25(2)32(27)50-51)38-34(43)29-21-31(42-15-14-28(22-42)47-3)39-33(37-29)26-11-7-6-8-12-26/h6-13,21,28,30H,4-5,14-20,22-24H2,1-3H3,(H,38,43)/t28-,30-,51-/m0/s1

AuxInfo 1/1/N:30,29,31,32,33,1,2,3,4,8,5,6,7,21,22,23,24,25,26,34,9,27,20,35,12,10,11,28,14,36,15,13,16,17,18,19,37,42,38,40,41,39,43,44,45,46,50,49,48,47,51/E:(7,8)(11,12)(16,17)(18,19)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7;d8;d11s12;d9;s9;s10;s14;;;s11;;s21;;;s23;s24;;s21s27;s12;;;s30;s32;s33;;s18s35;s14d16;d15s16;s15s22s27;s18s23s24;s19s25s26;s17s36;d17;d18;d19;;s13;s20;s19s34;s28s31;s35d46s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s42;/rC:4.3462,2.5028,0;4.3462,1.5027,0;3.4831,3.0078,0;-1.8397,8.6902,0;3.4743,1.0026,0;2.6111,2.5077,0;-.8995,8.348,0;-2.6082,8.0416,0;;2.6023,1.5026,0;-.7193,7.3627,0;-2.4366,7.0508,0;-1.4887,6.715,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;-2.2353,2.1326,0;-6.2455,2.121,0;.2209,7.0221,0;.3642,-3.0394,0;.0592,-2.0872,0;-3.7304,1.2609,0;-3.7354,2.9957,0;-4.7355,1.258,0;-4.7405,2.9928,0;1.679,-2.0896,0;1.3657,-3.041,0;-3.2008,6.4059,0;-10.743,1.242,0;4.0538,-3.6212,0;-9.743,1.2449,0;-8.743,1.2478,0;-7.743,1.2507,0;-1.2403,3.8676,0;-1.7378,3.0001,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-3.2353,2.1297,0;-5.2455,2.1239,0;-.8704,2.5026,0;-1.732,1.0001,0;-1.7328,1.268,0;-6.748,2.9856,0;.3978,4.7445,0;-1.3178,5.7269,0;.3997,6.0332,0;-6.743,1.2536,0;3.0763,-3.4102,0;-.3697,5.3856,0;4.78,2.7515,0;4.7789,1.2521,0;3.4853,3.5078,0;-1.9272,9.1825,0;3.4743,.5026,0;2.1796,2.7602,0;-.5175,8.6706,0;-3.0781,8.2126,0;-.4327,-.2506,0;.7209,7.0238,0;.3065,7.5147,0;.4153,-3.5368,0;-.1252,-3.1418,0;-.398,-2.2896,0;-.1908,-1.6541,0;-3.2598,1.0921,0;-3.8154,.7682,0;-3.8232,3.4879,0;-3.2658,3.1672,0;-4.6463,.766,0;-5.2042,1.0838,0;-5.2102,3.1642,0;-4.6542,3.4853,0;1.9301,-1.6573,0;2.1351,-2.2945,0;1.3123,-3.5381,0;-3.5233,6.788,0;-2.8783,6.0238,0;-3.5829,6.0834,0;-10.7415,.742,0;-10.7444,1.742,0;-11.243,1.2406,0;4.1593,-3.1324,0;3.9483,-4.1099,0;4.5426,-3.7266,0;-9.7444,1.7449,0;-9.7415,.7449,0;-8.7444,1.7478,0;-8.7415,.7478,0;-7.7444,1.7507,0;-7.7415,.7507,0;-.8066,3.6188,0;-1.6741,4.1163,0;-2.1716,3.2488,0;-.4381,2.7538,0;

Duplicates CHEMBL5196387_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196387_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196387_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196387_s0.sdf

Formula	C₃₆H₄₅N₆O₈P
MW	720.76
InChIKey	KUANPMBUHXDBFU-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	101
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	14
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	3.43
logP	4.9904
PSA	162.54
MR	200.837
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-295.30314
PM7_Total_Energy_ev	-8686.31281
PM7_Electronic_Energy_ev	-98614.98337
PM7_Dipole_Debye	6.83796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.744
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	665.53
PM7_COSMO_Volue_cubic_ang	849.58
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	8.744
PM7_Energy_Gap_ev	7.94
PM7_Global_Hardness_ev	3.97
PM7_Global_Softness_ev	0.2518891687657431
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-0.9925
PM7_Electrophilicity_ev	2.8704125944584384
OPENEYE_Name	butyl 4-[(2~{R})-2-[[6-[(3~{S})-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidine-4-carbonyl]amino]-3-[(2~{S})-8-methyl-2-oxo-4~{H}-1,3,2$l^{5}-benzodioxaphosphinin-2-yl]propanoyl]piperazine-1-carboxylate
SMILES	c1ccc(cc1)c2nc(cc(n2)N3CCC(C3)OC)C(=O)NC(C(=O)N4CCN(CC4)C(=O)OCCCC)CP5(=O)Oc6c(cccc6C)CO5
Canonical_SMILES	CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](C[P@]1(=O)OCc2c(O1)c(C)ccc2)NC(=O)c1cc(nc(n1)c1ccccc1)N1CC[C@@H](C1)OC
InChI	1/C36H45N6O8P/c1-4-5-20-48-36(45)41-18-16-40(17-19-41)35(44)30(24-51(46)49-23-27-13-9-10-25(2)32(27)50-51)38-34(43)29-21-31(42-15-14-28(22-42)47-3)39-33(37-29)26-11-7-6-8-12-26/h6-13,21,28,30H,4-5,14-20,22-24H2,1-3H3,(H,38,43)/f/h38H
InChI_3D	1S/C36H45N6O8P/c1-4-5-20-48-36(45)41-18-16-40(17-19-41)35(44)30(24-51(46)49-23-27-13-9-10-25(2)32(27)50-51)38-34(43)29-21-31(42-15-14-28(22-42)47-3)39-33(37-29)26-11-7-6-8-12-26/h6-13,21,28,30H,4-5,14-20,22-24H2,1-3H3,(H,38,43)/t28-,30-,51-/m0/s1
AuxInfo	1/1/N:30,29,31,32,33,1,2,3,4,8,5,6,7,21,22,23,24,25,26,34,9,27,20,35,12,10,11,28,14,36,15,13,16,17,18,19,37,42,38,40,41,39,43,44,45,46,50,49,48,47,51/E:(7,8)(11,12)(16,17)(18,19)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7;d8;d11s12;d9;s9;s10;s14;;;s11;;s21;;;s23;s24;;s21s27;s12;;;s30;s32;s33;;s18s35;s14d16;d15s16;s15s22s27;s18s23s24;s19s25s26;s17s36;d17;d18;d19;;s13;s20;s19s34;s28s31;s35d46s47s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s42;/rC:4.3462,2.5028,0;4.3462,1.5027,0;3.4831,3.0078,0;-1.8397,8.6902,0;3.4743,1.0026,0;2.6111,2.5077,0;-.8995,8.348,0;-2.6082,8.0416,0;;2.6023,1.5026,0;-.7193,7.3627,0;-2.4366,7.0508,0;-1.4887,6.715,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;-2.2353,2.1326,0;-6.2455,2.121,0;.2209,7.0221,0;.3642,-3.0394,0;.0592,-2.0872,0;-3.7304,1.2609,0;-3.7354,2.9957,0;-4.7355,1.258,0;-4.7405,2.9928,0;1.679,-2.0896,0;1.3657,-3.041,0;-3.2008,6.4059,0;-10.743,1.242,0;4.0538,-3.6212,0;-9.743,1.2449,0;-8.743,1.2478,0;-7.743,1.2507,0;-1.2403,3.8676,0;-1.7378,3.0001,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-3.2353,2.1297,0;-5.2455,2.1239,0;-.8704,2.5026,0;-1.732,1.0001,0;-1.7328,1.268,0;-6.748,2.9856,0;.3978,4.7445,0;-1.3178,5.7269,0;.3997,6.0332,0;-6.743,1.2536,0;3.0763,-3.4102,0;-.3697,5.3856,0;4.78,2.7515,0;4.7789,1.2521,0;3.4853,3.5078,0;-1.9272,9.1825,0;3.4743,.5026,0;2.1796,2.7602,0;-.5175,8.6706,0;-3.0781,8.2126,0;-.4327,-.2506,0;.7209,7.0238,0;.3065,7.5147,0;.4153,-3.5368,0;-.1252,-3.1418,0;-.398,-2.2896,0;-.1908,-1.6541,0;-3.2598,1.0921,0;-3.8154,.7682,0;-3.8232,3.4879,0;-3.2658,3.1672,0;-4.6463,.766,0;-5.2042,1.0838,0;-5.2102,3.1642,0;-4.6542,3.4853,0;1.9301,-1.6573,0;2.1351,-2.2945,0;1.3123,-3.5381,0;-3.5233,6.788,0;-2.8783,6.0238,0;-3.5829,6.0834,0;-10.7415,.742,0;-10.7444,1.742,0;-11.243,1.2406,0;4.1593,-3.1324,0;3.9483,-4.1099,0;4.5426,-3.7266,0;-9.7444,1.7449,0;-9.7415,.7449,0;-8.7444,1.7478,0;-8.7415,.7478,0;-7.7444,1.7507,0;-7.7415,.7507,0;-.8066,3.6188,0;-1.6741,4.1163,0;-2.1716,3.2488,0;-.4381,2.7538,0;
Duplicates	CHEMBL5196387_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196387_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196387_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196387_s0.sdf