CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190748_s0 (2533004)

Formula C₃₃H₅₅N₂O₁₀P

MW 670.78

InChIKey VKFRLXHEIUAYBJ-LMCPUJGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 46

Number_Rings 2

Number_Bonds 102

Rotat_Bonds 30

Unbranched_Chain 12

Chiral_Centers 2

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.86

logP 6.071

PSA 190.53

MR 176.893

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -555.53577

PM7_Total_Energy_ev -8302.01762

PM7_Electronic_Energy_ev -98055.43577

PM7_Dipole_Debye 8.94654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev -0.171

PM7_COSMO_Area_square_ang 595.58

PM7_COSMO_Volue_cubic_ang 856.82

PM7_Electron_Affinity_ev 0.171

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 9.015

PM7_Global_Hardness_ev 4.5075

PM7_Global_Softness_ev 0.2218524681087077

PM7_Chemical_Potential_ev -4.6785

PM7_Electronigativity_ev 4.6785

PM7_Back_Donation_Energy_ev -1.126875

PM7_Electrophilicity_ev 2.4279935940099833

OPENEYE_Name (2~{S})-2-(cyclohexanecarbonylamino)-3-[hydroxy-[(2~{R})-2-hydroxy-3-[3-(3-undecoxyphenyl)propanoylamino]propoxy]phosphoryl]oxy-propanoic acid

SMILES c1cc(cc(c1)OCCCCCCCCCCC)CCC(=O)NCC(COP(=O)(O)OCC(C(=O)O)NC(=O)C2CCCCC2)O

Canonical_SMILES CCCCCCCCCCCOc1cccc(c1)CCC(=O)NC[C@H](CO[P@@](=O)(OC[C@@H](C(=O)O)NC(=O)C1CCCCC1)O)O

InChI 1/C33H55N2O10P/c1-2-3-4-5-6-7-8-9-13-21-43-29-18-14-15-26(22-29)19-20-31(37)34-23-28(36)24-44-46(41,42)45-25-30(33(39)40)35-32(38)27-16-11-10-12-17-27/h14-15,18,22,27-28,30,36H,2-13,16-17,19-21,23-25H2,1H3,(H,34,37)(H,35,38)(H,39,40)(H,41,42)/f/h34-35,39,41H

InChI_3D 1S/C33H55N2O10P/c1-2-3-4-5-6-7-8-9-13-21-43-29-18-14-15-26(22-29)19-20-31(37)34-23-28(36)24-44-46(41,42)45-25-30(33(39)40)35-32(38)27-16-11-10-12-17-27/h14-15,18,22,27-28,30,36H,2-13,16-17,19-21,23-25H2,1H3,(H,34,37)(H,35,38)(H,39,40)(H,41,42)/t28-,30+/m1/s1

AuxInfo 1/1/N:16,19,20,21,22,23,24,25,26,10,11,12,27,1,2,13,14,3,17,18,29,4,28,31,30,5,15,33,6,32,8,7,9,35,34,41,37,36,38,40,39,42,43,45,44,46/E:(11,12)(16,17)(39,40)(41,42)/F:16,19,20,21,22,23,24,25,26,10,11,12,27,1,2,13,14,3,17,18,29,4,28,31,30,5,15,33,6,32,8,7,9,35,34,41,37,36,40,38,42,39,43,45,44,46/E:(11,12)(16,17)/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s10;s10;s11;s12;s7s13s14;;s5;s8s17;s16;s19;s20;s21;s22;s23;s24;s25;s26;;s27;;;s9s30;s28s31;s7s32;s8s28;d7;d8;d9;;s9;s33;;s6s29;s30;s31;d39s42s44s45;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s40;s41;s42;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;11.6617,.4459,0;3.4634,-1.0063,0;9.2951,.0834,0;14.4304,2.6414,0;14.2562,1.6566,0;13.6684,3.289,0;13.3105,1.316,0;12.7226,2.9484,0;12.5389,1.9602,0;9.5263,8.5104,0;1.7328,-.0038,0;2.5981,-.505,0;8.6603,8.0104,0;7.7942,7.5104,0;6.9282,7.0104,0;6.0622,6.5104,0;5.1962,6.0104,0;4.3301,5.5104,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;5.1954,-1.0088,0;.866,3.5104,0;9.6592,-1.2832,0;6.926,-2.0113,0;10.1604,-.4179,0;6.0607,-1.51,0;10.6617,.4474,0;4.3301,-.5075,0;12.1604,-.4208,0;3.4619,-2.0063,0;9.2966,1.0834,0;9.5219,-3.5151,0;8.4284,-.4154,0;6.562,-.6447,0;8.1554,-3.8791,0;0,3.0104,0;9.1579,-2.1485,0;7.7913,-2.5125,0;8.6566,-3.0138,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;14.6823,3.0733,0;14.8998,2.4692,0;14.7562,1.6559,0;14.3418,1.164,0;13.4203,3.7231,0;14.0531,3.6083,0;13.5598,.8827,0;12.9276,.9944,0;12.2226,2.9521,0;12.6385,3.4413,0;12.0699,2.1338,0;9.7763,8.0774,0;9.2763,8.9434,0;9.9593,8.7604,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;8.4103,8.4434,0;8.9103,7.5774,0;7.5442,7.9434,0;8.0442,7.0774,0;6.6782,7.4434,0;7.1782,6.5774,0;5.8122,6.9434,0;6.3122,6.0774,0;4.9462,6.4434,0;5.4462,5.5774,0;4.0801,5.9434,0;4.5801,5.0774,0;3.2141,5.4434,0;3.7141,4.5774,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;4.9448,-1.4414,0;5.4461,-.5761,0;.616,3.9434,0;1.116,3.0774,0;10.0918,-1.5338,0;9.2265,-1.0326,0;7.1767,-1.5786,0;6.6754,-2.4439,0;10.5931,-.6685,0;5.8101,-1.9427,0;10.4123,.8808,0;4.3309,-.0075,0;7.9957,-.1648,0;6.3126,-.2114,0;8.4048,-4.3125,0;

Duplicates CHEMBL5190748_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190748_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190748_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190748_s0.sdf

Formula	C₃₃H₅₅N₂O₁₀P
MW	670.78
InChIKey	VKFRLXHEIUAYBJ-LMCPUJGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	46
Number_Rings	2
Number_Bonds	102
Rotat_Bonds	30
Unbranched_Chain	12
Chiral_Centers	2
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.86
logP	6.071
PSA	190.53
MR	176.893
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-555.53577
PM7_Total_Energy_ev	-8302.01762
PM7_Electronic_Energy_ev	-98055.43577
PM7_Dipole_Debye	8.94654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	-0.171
PM7_COSMO_Area_square_ang	595.58
PM7_COSMO_Volue_cubic_ang	856.82
PM7_Electron_Affinity_ev	0.171
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	9.015
PM7_Global_Hardness_ev	4.5075
PM7_Global_Softness_ev	0.2218524681087077
PM7_Chemical_Potential_ev	-4.6785
PM7_Electronigativity_ev	4.6785
PM7_Back_Donation_Energy_ev	-1.126875
PM7_Electrophilicity_ev	2.4279935940099833
OPENEYE_Name	(2~{S})-2-(cyclohexanecarbonylamino)-3-[hydroxy-[(2~{R})-2-hydroxy-3-[3-(3-undecoxyphenyl)propanoylamino]propoxy]phosphoryl]oxy-propanoic acid
SMILES	c1cc(cc(c1)OCCCCCCCCCCC)CCC(=O)NCC(COP(=O)(O)OCC(C(=O)O)NC(=O)C2CCCCC2)O
Canonical_SMILES	CCCCCCCCCCCOc1cccc(c1)CCC(=O)NC[C@H](CO[P@@](=O)(OC[C@@H](C(=O)O)NC(=O)C1CCCCC1)O)O
InChI	1/C33H55N2O10P/c1-2-3-4-5-6-7-8-9-13-21-43-29-18-14-15-26(22-29)19-20-31(37)34-23-28(36)24-44-46(41,42)45-25-30(33(39)40)35-32(38)27-16-11-10-12-17-27/h14-15,18,22,27-28,30,36H,2-13,16-17,19-21,23-25H2,1H3,(H,34,37)(H,35,38)(H,39,40)(H,41,42)/f/h34-35,39,41H
InChI_3D	1S/C33H55N2O10P/c1-2-3-4-5-6-7-8-9-13-21-43-29-18-14-15-26(22-29)19-20-31(37)34-23-28(36)24-44-46(41,42)45-25-30(33(39)40)35-32(38)27-16-11-10-12-17-27/h14-15,18,22,27-28,30,36H,2-13,16-17,19-21,23-25H2,1H3,(H,34,37)(H,35,38)(H,39,40)(H,41,42)/t28-,30+/m1/s1
AuxInfo	1/1/N:16,19,20,21,22,23,24,25,26,10,11,12,27,1,2,13,14,3,17,18,29,4,28,31,30,5,15,33,6,32,8,7,9,35,34,41,37,36,38,40,39,42,43,45,44,46/E:(11,12)(16,17)(39,40)(41,42)/F:16,19,20,21,22,23,24,25,26,10,11,12,27,1,2,13,14,3,17,18,29,4,28,31,30,5,15,33,6,32,8,7,9,35,34,41,37,36,40,38,42,39,43,45,44,46/E:(11,12)(16,17)/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s10;s10;s11;s12;s7s13s14;;s5;s8s17;s16;s19;s20;s21;s22;s23;s24;s25;s26;;s27;;;s9s30;s28s31;s7s32;s8s28;d7;d8;d9;;s9;s33;;s6s29;s30;s31;d39s42s44s45;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s35;s40;s41;s42;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;11.6617,.4459,0;3.4634,-1.0063,0;9.2951,.0834,0;14.4304,2.6414,0;14.2562,1.6566,0;13.6684,3.289,0;13.3105,1.316,0;12.7226,2.9484,0;12.5389,1.9602,0;9.5263,8.5104,0;1.7328,-.0038,0;2.5981,-.505,0;8.6603,8.0104,0;7.7942,7.5104,0;6.9282,7.0104,0;6.0622,6.5104,0;5.1962,6.0104,0;4.3301,5.5104,0;3.4641,5.0104,0;2.5981,4.5104,0;1.7321,4.0104,0;5.1954,-1.0088,0;.866,3.5104,0;9.6592,-1.2832,0;6.926,-2.0113,0;10.1604,-.4179,0;6.0607,-1.51,0;10.6617,.4474,0;4.3301,-.5075,0;12.1604,-.4208,0;3.4619,-2.0063,0;9.2966,1.0834,0;9.5219,-3.5151,0;8.4284,-.4154,0;6.562,-.6447,0;8.1554,-3.8791,0;0,3.0104,0;9.1579,-2.1485,0;7.7913,-2.5125,0;8.6566,-3.0138,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;14.6823,3.0733,0;14.8998,2.4692,0;14.7562,1.6559,0;14.3418,1.164,0;13.4203,3.7231,0;14.0531,3.6083,0;13.5598,.8827,0;12.9276,.9944,0;12.2226,2.9521,0;12.6385,3.4413,0;12.0699,2.1338,0;9.7763,8.0774,0;9.2763,8.9434,0;9.9593,8.7604,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;8.4103,8.4434,0;8.9103,7.5774,0;7.5442,7.9434,0;8.0442,7.0774,0;6.6782,7.4434,0;7.1782,6.5774,0;5.8122,6.9434,0;6.3122,6.0774,0;4.9462,6.4434,0;5.4462,5.5774,0;4.0801,5.9434,0;4.5801,5.0774,0;3.2141,5.4434,0;3.7141,4.5774,0;2.3481,4.9434,0;2.8481,4.0774,0;1.4821,4.4434,0;1.9821,3.5774,0;4.9448,-1.4414,0;5.4461,-.5761,0;.616,3.9434,0;1.116,3.0774,0;10.0918,-1.5338,0;9.2265,-1.0326,0;7.1767,-1.5786,0;6.6754,-2.4439,0;10.5931,-.6685,0;5.8101,-1.9427,0;10.4123,.8808,0;4.3309,-.0075,0;7.9957,-.1648,0;6.3126,-.2114,0;8.4048,-4.3125,0;
Duplicates	CHEMBL5190748_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190748_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190748_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190748_s0.sdf