CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192252 (2534626)

Formula C₂₉H₄₁N₆O₈P

MW 632.65

InChIKey CFEYHNMCRFLPRJ-JEAUYJGZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 18

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 14

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 0.81

logP 2.4475

PSA 184.54

MR 173.051

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -335.72089

PM7_Total_Energy_ev -7773.52781

PM7_Electronic_Energy_ev -76792.4207

PM7_Dipole_Debye 3.3315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.85

PM7_LUMO_Energy_ev -0.801

PM7_COSMO_Area_square_ang 644.2

PM7_COSMO_Volue_cubic_ang 737.36

PM7_Electron_Affinity_ev 0.801

PM7_Ionization_Energy_ev 8.85

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -4.8255

PM7_Electronigativity_ev 4.8255

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 2.8929618896757363

OPENEYE_Name [(3~{S})-4-(4-butoxycarbonylpiperazin-1-yl)-3-[[6-[(3~{S})-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidine-4-carbonyl]amino]-4-oxo-butyl]phosphonic acid

SMILES c1ccc(cc1)c2nc(cc(n2)N3CCC(C3)OC)C(=O)NC(C(=O)N4CCN(CC4)C(=O)OCCCC)CCP(=O)(O)O

Canonical_SMILES CCCCOC(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1cc(nc(n1)c1ccccc1)N1CC[C@@H](C1)OC)CCP(=O)(O)O

InChI 1/C29H41N6O8P/c1-3-4-17-43-29(38)34-15-13-33(14-16-34)28(37)23(11-18-44(39,40)41)31-27(36)24-19-25(35-12-10-22(20-35)42-2)32-26(30-24)21-8-6-5-7-9-21/h5-9,19,22-23H,3-4,10-18,20H2,1-2H3,(H,31,36)(H2,39,40,41)/f/h31,39-40H

InChI_3D 1S/C29H41N6O8P/c1-3-4-17-43-29(38)34-15-13-33(14-16-34)28(37)23(11-18-44(39,40)41)31-27(36)24-19-25(35-12-10-22(20-35)42-2)32-26(30-24)21-8-6-5-7-9-21/h5-9,19,22-23H,3-4,10-18,20H2,1-2H3,(H,31,36)(H2,39,40,41)/t22-,23-/m0/s1

AuxInfo 1/1/N:22,23,24,25,1,2,3,4,5,14,26,15,16,17,18,19,27,28,6,20,7,21,29,8,9,10,11,12,13,30,35,31,33,34,32,36,37,38,39,40,41,43,42,44/E:(6,7)(8,9)(13,14)(15,16)(39,40,41)/F:22,23,24,25,1,2,3,4,5,14,26,15,16,17,18,19,27,28,6,20,7,21,29,8,9,10,11,12,13,30,35,31,33,34,32,36,37,38,40,41,39,43,42,44/E:(6,7)(8,9)(13,14)(15,16)(39,40)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;s7;s8;;;;s14;;;s16;s17;;s14s20;;;s22;s24;;s25;s26;s12s26;s8d10;d9s10;s9s15s20;s12s16s17;s13s18s19;s11s29;d11;d12;d13;;;;s13s27;s21s23;s28d39s40s41;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s35;s40;s41;/rC:4.3462,2.5028,0;4.3462,1.5027,0;3.4831,3.0078,0;3.4743,1.0026,0;2.6111,2.5077,0;;2.6023,1.5026,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;-2.6053,3.4976,0;-2.6169,7.5078,0;.3642,-3.0394,0;.0592,-2.0872,0;-3.477,4.9927,0;-1.7422,4.9977,0;-3.4799,5.9978,0;-1.7451,6.0028,0;1.679,-2.0896,0;1.3657,-3.041,0;-3.4959,12.0052,0;4.0538,-3.6212,0;-3.493,11.0052,0;-3.4901,10.0053,0;-2.2353,2.1326,0;-3.4872,9.0053,0;-2.7328,1.2652,0;-1.7378,3.0001,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-2.6082,4.4976,0;-2.614,6.5078,0;-.8704,2.5026,0;-1.732,1.0001,0;-3.4699,2.9951,0;-1.7523,8.0103,0;-4.0978,.8952,0;-2.3628,-.0998,0;-3.7278,-.4698,0;-3.4843,8.0053,0;3.0763,-3.4102,0;-3.2303,.3977,0;4.78,2.7515,0;4.7789,1.2521,0;3.4853,3.5078,0;3.4743,.5026,0;2.1796,2.7602,0;-.4327,-.2506,0;.4153,-3.5368,0;-.1252,-3.1418,0;-.398,-2.2896,0;-.1908,-1.6541,0;-3.6458,4.522,0;-3.9697,5.0776,0;-1.25,5.0855,0;-1.5707,4.528,0;-3.9719,5.9086,0;-3.6541,6.4664,0;-1.5737,6.4725,0;-1.2526,5.9164,0;1.9301,-1.6573,0;2.1351,-2.2945,0;1.3123,-3.5381,0;-3.9959,12.0038,0;-2.9959,12.0067,0;-3.4973,12.5052,0;4.1593,-3.1324,0;3.9483,-4.1099,0;4.5426,-3.7266,0;-2.993,11.0067,0;-3.993,11.0038,0;-2.9901,10.0067,0;-3.9901,10.0038,0;-1.8016,1.8839,0;-2.6691,2.3814,0;-2.9872,9.0067,0;-3.9872,9.0038,0;-3.1665,1.5139,0;-2.2991,1.0164,0;-1.4891,3.4338,0;-.4381,2.7538,0;-2.3614,-.5998,0;-4.2278,-.4712,0;

Duplicates CHEMBL5192252

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192252.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192252.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192252.sdf

Formula	C₂₉H₄₁N₆O₈P
MW	632.65
InChIKey	CFEYHNMCRFLPRJ-JEAUYJGZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	18
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	14
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	0.81
logP	2.4475
PSA	184.54
MR	173.051
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-335.72089
PM7_Total_Energy_ev	-7773.52781
PM7_Electronic_Energy_ev	-76792.4207
PM7_Dipole_Debye	3.3315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.85
PM7_LUMO_Energy_ev	-0.801
PM7_COSMO_Area_square_ang	644.2
PM7_COSMO_Volue_cubic_ang	737.36
PM7_Electron_Affinity_ev	0.801
PM7_Ionization_Energy_ev	8.85
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-4.8255
PM7_Electronigativity_ev	4.8255
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	2.8929618896757363
OPENEYE_Name	[(3~{S})-4-(4-butoxycarbonylpiperazin-1-yl)-3-[[6-[(3~{S})-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidine-4-carbonyl]amino]-4-oxo-butyl]phosphonic acid
SMILES	c1ccc(cc1)c2nc(cc(n2)N3CCC(C3)OC)C(=O)NC(C(=O)N4CCN(CC4)C(=O)OCCCC)CCP(=O)(O)O
Canonical_SMILES	CCCCOC(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1cc(nc(n1)c1ccccc1)N1CC[C@@H](C1)OC)CCP(=O)(O)O
InChI	1/C29H41N6O8P/c1-3-4-17-43-29(38)34-15-13-33(14-16-34)28(37)23(11-18-44(39,40)41)31-27(36)24-19-25(35-12-10-22(20-35)42-2)32-26(30-24)21-8-6-5-7-9-21/h5-9,19,22-23H,3-4,10-18,20H2,1-2H3,(H,31,36)(H2,39,40,41)/f/h31,39-40H
InChI_3D	1S/C29H41N6O8P/c1-3-4-17-43-29(38)34-15-13-33(14-16-34)28(37)23(11-18-44(39,40)41)31-27(36)24-19-25(35-12-10-22(20-35)42-2)32-26(30-24)21-8-6-5-7-9-21/h5-9,19,22-23H,3-4,10-18,20H2,1-2H3,(H,31,36)(H2,39,40,41)/t22-,23-/m0/s1
AuxInfo	1/1/N:22,23,24,25,1,2,3,4,5,14,26,15,16,17,18,19,27,28,6,20,7,21,29,8,9,10,11,12,13,30,35,31,33,34,32,36,37,38,39,40,41,43,42,44/E:(6,7)(8,9)(13,14)(15,16)(39,40,41)/F:22,23,24,25,1,2,3,4,5,14,26,15,16,17,18,19,27,28,6,20,7,21,29,8,9,10,11,12,13,30,35,31,33,34,32,36,37,38,40,41,39,43,42,44/E:(6,7)(8,9)(13,14)(15,16)(39,40)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s6;s7;s8;;;;s14;;;s16;s17;;s14s20;;;s22;s24;;s25;s26;s12s26;s8d10;d9s10;s9s15s20;s12s16s17;s13s18s19;s11s29;d11;d12;d13;;;;s13s27;s21s23;s28d39s40s41;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s35;s40;s41;/rC:4.3462,2.5028,0;4.3462,1.5027,0;3.4831,3.0078,0;3.4743,1.0026,0;2.6111,2.5077,0;;2.6023,1.5026,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;-2.6053,3.4976,0;-2.6169,7.5078,0;.3642,-3.0394,0;.0592,-2.0872,0;-3.477,4.9927,0;-1.7422,4.9977,0;-3.4799,5.9978,0;-1.7451,6.0028,0;1.679,-2.0896,0;1.3657,-3.041,0;-3.4959,12.0052,0;4.0538,-3.6212,0;-3.493,11.0052,0;-3.4901,10.0053,0;-2.2353,2.1326,0;-3.4872,9.0053,0;-2.7328,1.2652,0;-1.7378,3.0001,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-2.6082,4.4976,0;-2.614,6.5078,0;-.8704,2.5026,0;-1.732,1.0001,0;-3.4699,2.9951,0;-1.7523,8.0103,0;-4.0978,.8952,0;-2.3628,-.0998,0;-3.7278,-.4698,0;-3.4843,8.0053,0;3.0763,-3.4102,0;-3.2303,.3977,0;4.78,2.7515,0;4.7789,1.2521,0;3.4853,3.5078,0;3.4743,.5026,0;2.1796,2.7602,0;-.4327,-.2506,0;.4153,-3.5368,0;-.1252,-3.1418,0;-.398,-2.2896,0;-.1908,-1.6541,0;-3.6458,4.522,0;-3.9697,5.0776,0;-1.25,5.0855,0;-1.5707,4.528,0;-3.9719,5.9086,0;-3.6541,6.4664,0;-1.5737,6.4725,0;-1.2526,5.9164,0;1.9301,-1.6573,0;2.1351,-2.2945,0;1.3123,-3.5381,0;-3.9959,12.0038,0;-2.9959,12.0067,0;-3.4973,12.5052,0;4.1593,-3.1324,0;3.9483,-4.1099,0;4.5426,-3.7266,0;-2.993,11.0067,0;-3.993,11.0038,0;-2.9901,10.0067,0;-3.9901,10.0038,0;-1.8016,1.8839,0;-2.6691,2.3814,0;-2.9872,9.0067,0;-3.9872,9.0038,0;-3.1665,1.5139,0;-2.2991,1.0164,0;-1.4891,3.4338,0;-.4381,2.7538,0;-2.3614,-.5998,0;-4.2278,-.4712,0;
Duplicates	CHEMBL5192252
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192252.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192252.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192252.sdf