CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196983_s0 (2539831)

Formula C₃₀H₅₁N₂O₁₀P

MW 630.71

InChIKey WEUOSETWFXYBRV-BYCPLMCCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 43

Number_Rings 1

Number_Bonds 94

Rotat_Bonds 31

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 3.83

logP 5.2908

PSA 190.53

MR 164.586

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -550.48084

PM7_Total_Energy_ev -7879.47003

PM7_Electronic_Energy_ev -85888.47668

PM7_Dipole_Debye 7.16938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.246

PM7_LUMO_Energy_ev -0.507

PM7_COSMO_Area_square_ang 600.6

PM7_COSMO_Volue_cubic_ang 815.65

PM7_Electron_Affinity_ev 0.507

PM7_Ionization_Energy_ev 9.246

PM7_Energy_Gap_ev 8.739

PM7_Global_Hardness_ev 4.3695

PM7_Global_Softness_ev 0.22885913720105275

PM7_Chemical_Potential_ev -4.8765

PM7_Electronigativity_ev 4.8765

PM7_Back_Donation_Energy_ev -1.092375

PM7_Electrophilicity_ev 2.7211640061791966

OPENEYE_Name (2~{S})-2-(butanoylamino)-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)CCC)O

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

InChI 1/C30H51N2O10P/c1-3-5-6-7-8-9-10-11-12-19-40-26-16-13-15-24(20-26)17-18-28(34)31-21-25(33)22-41-43(38,39)42-23-27(30(36)37)32-29(35)14-4-2/h13,15-16,20,25,27,33H,3-12,14,17-19,21-23H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)(H,38,39)/f/h31-32,36,38H

InChI_3D 1S/C30H51N2O10P/c1-3-5-6-7-8-9-10-11-12-19-40-26-16-13-15-24(20-26)17-18-28(34)31-21-25(33)22-41-43(38,39)42-23-27(30(36)37)32-29(35)14-4-2/h13,15-16,20,25,27,33H,3-12,14,17-19,21-23H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)(H,38,39)/t25-,27+/m1/s1

AuxInfo 1/1/N:11,10,16,15,17,18,19,20,21,22,23,24,1,14,2,3,12,13,26,4,25,28,27,5,30,6,29,7,8,9,31,32,38,33,34,35,37,36,39,40,42,41,43/E:(36,37)(38,39)/F:11,10,16,15,17,18,19,20,21,22,23,24,1,14,2,3,12,13,26,4,25,28,27,5,30,6,29,7,8,9,31,32,38,33,34,37,35,39,36,40,42,41,43/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;s5;s7s12;s8;s10s14;s11;s16;s17;s18;s19;s20;s21;s22;s23;;s24;;;s9s27;s25s28;s7s25;s8s29;d7;d8;d9;;s9;s30;;s6s26;s27;s28;d36s39s41s42;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;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;s30;s31;s32;s37;s38;s39;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4634,-1.0063,0;7.1504,-7.3417,0;6.2876,-5.1084,0;4.9185,-7.2045,0;9.5263,8.5104,0;1.7328,-.0038,0;2.5981,-.505,0;6.6491,-8.207,0;5.7838,-7.7058,0;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;7.6541,-4.7444,0;6.926,-2.0113,0;7.1529,-5.6097,0;6.0607,-1.51,0;4.3301,-.5075,0;6.6516,-6.475,0;3.4619,-2.0063,0;8.1504,-7.3432,0;5.4208,-5.6072,0;9.5219,-3.5151,0;6.289,-4.1084,0;6.562,-.6447,0;9.1579,-2.1485,0;0,3.0104,0;8.1554,-3.8791,0;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;4.6679,-7.6372,0;5.1691,-6.7719,0;4.4859,-6.9539,0;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;6.3985,-8.6397,0;7.0818,-8.4577,0;6.0344,-7.2731,0;5.5332,-8.1384,0;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;8.0868,-4.995,0;7.2215,-4.4938,0;7.1767,-1.5786,0;6.6754,-2.4439,0;7.5855,-5.8603,0;5.8101,-1.9427,0;4.3309,-.0075,0;6.1516,-6.4743,0;5.8564,-3.8578,0;6.3126,-.2114,0;9.6579,-2.1492,0;

Duplicates CHEMBL5196983_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196983_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196983_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196983_s0.sdf

Formula	C₃₀H₅₁N₂O₁₀P
MW	630.71
InChIKey	WEUOSETWFXYBRV-BYCPLMCCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	43
Number_Rings	1
Number_Bonds	94
Rotat_Bonds	31
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	3.83
logP	5.2908
PSA	190.53
MR	164.586
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-550.48084
PM7_Total_Energy_ev	-7879.47003
PM7_Electronic_Energy_ev	-85888.47668
PM7_Dipole_Debye	7.16938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.246
PM7_LUMO_Energy_ev	-0.507
PM7_COSMO_Area_square_ang	600.6
PM7_COSMO_Volue_cubic_ang	815.65
PM7_Electron_Affinity_ev	0.507
PM7_Ionization_Energy_ev	9.246
PM7_Energy_Gap_ev	8.739
PM7_Global_Hardness_ev	4.3695
PM7_Global_Softness_ev	0.22885913720105275
PM7_Chemical_Potential_ev	-4.8765
PM7_Electronigativity_ev	4.8765
PM7_Back_Donation_Energy_ev	-1.092375
PM7_Electrophilicity_ev	2.7211640061791966
OPENEYE_Name	(2~{S})-2-(butanoylamino)-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)CCC)O
Canonical_SMILES	CCCCCCCCCCCOc1cccc(c1)CCC(=O)NC[C@H](CO[P@@](=O)(OC[C@@H](C(=O)O)NC(=O)CCC)O)O
InChI	1/C30H51N2O10P/c1-3-5-6-7-8-9-10-11-12-19-40-26-16-13-15-24(20-26)17-18-28(34)31-21-25(33)22-41-43(38,39)42-23-27(30(36)37)32-29(35)14-4-2/h13,15-16,20,25,27,33H,3-12,14,17-19,21-23H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)(H,38,39)/f/h31-32,36,38H
InChI_3D	1S/C30H51N2O10P/c1-3-5-6-7-8-9-10-11-12-19-40-26-16-13-15-24(20-26)17-18-28(34)31-21-25(33)22-41-43(38,39)42-23-27(30(36)37)32-29(35)14-4-2/h13,15-16,20,25,27,33H,3-12,14,17-19,21-23H2,1-2H3,(H,31,34)(H,32,35)(H,36,37)(H,38,39)/t25-,27+/m1/s1
AuxInfo	1/1/N:11,10,16,15,17,18,19,20,21,22,23,24,1,14,2,3,12,13,26,4,25,28,27,5,30,6,29,7,8,9,31,32,38,33,34,35,37,36,39,40,42,41,43/E:(36,37)(38,39)/F:11,10,16,15,17,18,19,20,21,22,23,24,1,14,2,3,12,13,26,4,25,28,27,5,30,6,29,7,8,9,31,32,38,33,34,37,35,39,36,40,42,41,43/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;s5;s7s12;s8;s10s14;s11;s16;s17;s18;s19;s20;s21;s22;s23;;s24;;;s9s27;s25s28;s7s25;s8s29;d7;d8;d9;;s9;s30;;s6s26;s27;s28;d36s39s41s42;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;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;s30;s31;s32;s37;s38;s39;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4634,-1.0063,0;7.1504,-7.3417,0;6.2876,-5.1084,0;4.9185,-7.2045,0;9.5263,8.5104,0;1.7328,-.0038,0;2.5981,-.505,0;6.6491,-8.207,0;5.7838,-7.7058,0;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;7.6541,-4.7444,0;6.926,-2.0113,0;7.1529,-5.6097,0;6.0607,-1.51,0;4.3301,-.5075,0;6.6516,-6.475,0;3.4619,-2.0063,0;8.1504,-7.3432,0;5.4208,-5.6072,0;9.5219,-3.5151,0;6.289,-4.1084,0;6.562,-.6447,0;9.1579,-2.1485,0;0,3.0104,0;8.1554,-3.8791,0;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;4.6679,-7.6372,0;5.1691,-6.7719,0;4.4859,-6.9539,0;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;6.3985,-8.6397,0;7.0818,-8.4577,0;6.0344,-7.2731,0;5.5332,-8.1384,0;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;8.0868,-4.995,0;7.2215,-4.4938,0;7.1767,-1.5786,0;6.6754,-2.4439,0;7.5855,-5.8603,0;5.8101,-1.9427,0;4.3309,-.0075,0;6.1516,-6.4743,0;5.8564,-3.8578,0;6.3126,-.2114,0;9.6579,-2.1492,0;
Duplicates	CHEMBL5196983_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196983_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196983_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196983_s0.sdf