CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187227_s0 (2529125)

Formula C₂₇H₄₆NO₉P

MW 559.64

InChIKey VEKWMEWDMAYZSN-WEFOSWJONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 38

Number_Rings 1

Number_Bonds 84

Rotat_Bonds 27

Unbranched_Chain 12

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.1

logP 5.2511

PSA 161.43

MR 147.164

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -502.40421

PM7_Total_Energy_ev -6961.73456

PM7_Electronic_Energy_ev -66984.60209

PM7_Dipole_Debye 5.06013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.012

PM7_LUMO_Energy_ev -0.351

PM7_COSMO_Area_square_ang 573.34

PM7_COSMO_Volue_cubic_ang 711.76

PM7_Electron_Affinity_ev 0.351

PM7_Ionization_Energy_ev 9.012

PM7_Energy_Gap_ev 8.661

PM7_Global_Hardness_ev 4.3305

PM7_Global_Softness_ev 0.23092021706500404

PM7_Chemical_Potential_ev -4.6815

PM7_Electronigativity_ev 4.6815

PM7_Back_Donation_Energy_ev -1.082625

PM7_Electrophilicity_ev 2.5304748008313127

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

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

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

InChI 1/C27H46NO9P/c1-3-4-5-6-7-8-9-10-11-17-35-25-14-12-13-23(18-25)15-16-26(30)28-19-24(29)21-37-38(33,34)36-20-22(2)27(31)32/h12-14,18,22,24,29H,3-11,15-17,19-21H2,1-2H3,(H,28,30)(H,31,32)(H,33,34)/f/h28,31,33H

InChI_3D 1S/C27H46NO9P/c1-3-4-5-6-7-8-9-10-11-17-35-25-14-12-13-23(18-25)15-16-26(30)28-19-24(29)21-37-38(33,34)36-20-22(2)27(31)32/h12-14,18,22,24,29H,3-11,15-17,19-21H2,1-2H3,(H,28,30)(H,31,32)(H,33,34)/t22-,24+/m0/s1

AuxInfo 1/1/N:9,10,13,14,15,16,17,18,19,20,21,1,2,3,11,12,23,4,22,24,25,26,5,27,6,7,8,28,33,29,30,32,31,34,35,36,37,38/E:(31,32)(33,34)/F:9,10,13,14,15,16,17,18,19,20,21,1,2,3,11,12,23,4,22,24,25,26,5,27,6,7,8,28,33,29,32,30,34,31,35,36,37,38/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s5;s7s11;s9;s13;s14;s15;s16;s17;s18;s19;s20;;s21;;;s8s10s24;s22s25;s7s22;d7;d8;;s8;s27;;s6s23;s24;s25;d31s34s36s37;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;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;s27;s28;s32;s33;s34;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4634,-1.0063,0;6.2876,-5.1084,0;9.5263,8.5104,0;6.6516,-6.475,0;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;7.6541,-4.7444,0;6.926,-2.0113,0;7.1529,-5.6097,0;6.0607,-1.51,0;4.3301,-.5075,0;3.4619,-2.0063,0;5.4208,-5.6072,0;9.5219,-3.5151,0;6.289,-4.1084,0;5.5595,-2.3753,0;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;9.7763,8.0774,0;9.2763,8.9434,0;9.9593,8.7604,0;6.219,-6.2244,0;7.0843,-6.7256,0;6.401,-6.9076,0;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;8.0868,-4.995,0;7.2215,-4.4938,0;6.6754,-2.4439,0;7.1767,-1.5786,0;7.5855,-5.8603,0;6.3114,-1.0774,0;4.3309,-.0075,0;5.8564,-3.8578,0;5.0595,-2.3746,0;9.6579,-2.1492,0;

Duplicates CHEMBL5187227_s0;CHEMBL5198736_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187227_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187227_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187227_s0.sdf

Formula	C₂₇H₄₆NO₉P
MW	559.64
InChIKey	VEKWMEWDMAYZSN-WEFOSWJONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	38
Number_Rings	1
Number_Bonds	84
Rotat_Bonds	27
Unbranched_Chain	12
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.1
logP	5.2511
PSA	161.43
MR	147.164
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-502.40421
PM7_Total_Energy_ev	-6961.73456
PM7_Electronic_Energy_ev	-66984.60209
PM7_Dipole_Debye	5.06013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.012
PM7_LUMO_Energy_ev	-0.351
PM7_COSMO_Area_square_ang	573.34
PM7_COSMO_Volue_cubic_ang	711.76
PM7_Electron_Affinity_ev	0.351
PM7_Ionization_Energy_ev	9.012
PM7_Energy_Gap_ev	8.661
PM7_Global_Hardness_ev	4.3305
PM7_Global_Softness_ev	0.23092021706500404
PM7_Chemical_Potential_ev	-4.6815
PM7_Electronigativity_ev	4.6815
PM7_Back_Donation_Energy_ev	-1.082625
PM7_Electrophilicity_ev	2.5304748008313127
OPENEYE_Name	(2~{S})-3-[hydroxy-[(2~{R})-2-hydroxy-3-[3-(3-undecoxyphenyl)propanoylamino]propoxy]phosphoryl]oxy-2-methyl-propanoic acid
SMILES	c1cc(cc(c1)OCCCCCCCCCCC)CCC(=O)NCC(COP(=O)(O)OCC(C(=O)O)C)O
Canonical_SMILES	CCCCCCCCCCCOc1cccc(c1)CCC(=O)NC[C@H](CO[P@@](=O)(OC[C@@H](C(=O)O)C)O)O
InChI	1/C27H46NO9P/c1-3-4-5-6-7-8-9-10-11-17-35-25-14-12-13-23(18-25)15-16-26(30)28-19-24(29)21-37-38(33,34)36-20-22(2)27(31)32/h12-14,18,22,24,29H,3-11,15-17,19-21H2,1-2H3,(H,28,30)(H,31,32)(H,33,34)/f/h28,31,33H
InChI_3D	1S/C27H46NO9P/c1-3-4-5-6-7-8-9-10-11-17-35-25-14-12-13-23(18-25)15-16-26(30)28-19-24(29)21-37-38(33,34)36-20-22(2)27(31)32/h12-14,18,22,24,29H,3-11,15-17,19-21H2,1-2H3,(H,28,30)(H,31,32)(H,33,34)/t22-,24+/m0/s1
AuxInfo	1/1/N:9,10,13,14,15,16,17,18,19,20,21,1,2,3,11,12,23,4,22,24,25,26,5,27,6,7,8,28,33,29,30,32,31,34,35,36,37,38/E:(31,32)(33,34)/F:9,10,13,14,15,16,17,18,19,20,21,1,2,3,11,12,23,4,22,24,25,26,5,27,6,7,8,28,33,29,32,30,34,31,35,36,37,38/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s5;s7s11;s9;s13;s14;s15;s16;s17;s18;s19;s20;;s21;;;s8s10s24;s22s25;s7s22;d7;d8;;s8;s27;;s6s23;s24;s25;d31s34s36s37;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;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;s27;s28;s32;s33;s34;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;3.4634,-1.0063,0;6.2876,-5.1084,0;9.5263,8.5104,0;6.6516,-6.475,0;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;7.6541,-4.7444,0;6.926,-2.0113,0;7.1529,-5.6097,0;6.0607,-1.51,0;4.3301,-.5075,0;3.4619,-2.0063,0;5.4208,-5.6072,0;9.5219,-3.5151,0;6.289,-4.1084,0;5.5595,-2.3753,0;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;9.7763,8.0774,0;9.2763,8.9434,0;9.9593,8.7604,0;6.219,-6.2244,0;7.0843,-6.7256,0;6.401,-6.9076,0;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;8.0868,-4.995,0;7.2215,-4.4938,0;6.6754,-2.4439,0;7.1767,-1.5786,0;7.5855,-5.8603,0;6.3114,-1.0774,0;4.3309,-.0075,0;5.8564,-3.8578,0;5.0595,-2.3746,0;9.6579,-2.1492,0;
Duplicates	CHEMBL5187227_s0;CHEMBL5198736_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187227_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187227_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187227_s0.sdf