CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04136_s0_p0 (4435)

Formula C₂₁H₄₄NO₉P

MW 485.55

InChIKey RPZLJDFLPRHXGM-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 75

Rotat_Bonds 27

Unbranched_Chain 14

Chiral_Centers 3

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.98

logP 4.0193

PSA 178.58

MR 122.944

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -527.78939

PM7_Total_Energy_ev -6197.75612

PM7_Electronic_Energy_ev -53315.44714

PM7_Dipole_Debye 2.0863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.121

PM7_LUMO_Energy_ev -0.611

PM7_COSMO_Area_square_ang 535.6

PM7_COSMO_Volue_cubic_ang 615

PM7_Electron_Affinity_ev 0.611

PM7_Ionization_Energy_ev 10.121

PM7_Energy_Gap_ev 9.51

PM7_Global_Hardness_ev 4.755

PM7_Global_Softness_ev 0.2103049421661409

PM7_Chemical_Potential_ev -5.366

PM7_Electronigativity_ev 5.366

PM7_Back_Donation_Energy_ev -1.18875

PM7_Electrophilicity_ev 3.027755625657203

OPENEYE_Name (2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(1~{R})-1-hydroxypentadecoxy]propoxy]phosphoryl]oxy-propanoic acid

SMILES C(=O)(C(COP(=O)(O)OCC(COC(CCCCCCCCCCCCCC)O)O)N)O

Canonical_SMILES CCCCCCCCCCCCCC[C@@H](OC[C@H](CO[P@@](=O)(OC[C@@H](C(=O)O)N)O)O)O

InChI 1/C21H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h18-20,23-24H,2-17,22H2,1H3,(H,25,26)(H,27,28)/f/h25,27H

InChI_3D 1S/C21H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h18-20,23-24H,2-17,22H2,1H3,(H,25,26)(H,27,28)/t18-,19+,20-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,18,16,20,19,21,1,22,26,27,23,25,24,28,29,31,30,32/E:(25,26)(27,28)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,18,16,20,19,21,1,22,26,27,25,23,28,24,29,31,30,32/rA:76cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;;;;s1s16;s17s18;s15;s19;d1;;s1;s20;s21;;s17s21;s16;s18;d24s28s30s31;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s25;s26;s27;s28;/rC:;11.2224,-14.5622,0;10.3564,-14.0622,0;9.4904,-13.5622,0;8.6244,-13.0622,0;7.7583,-12.5622,0;6.8923,-12.0622,0;6.0263,-11.5622,0;5.1603,-11.0622,0;4.2942,-10.5622,0;3.4282,-10.0622,0;2.5622,-9.5622,0;1.6962,-9.0622,0;.8301,-8.5622,0;-.0359,-8.0622,0;.366,-1.366,0;.0981,-5.8301,0;1.0981,-4.0981,0;-.5,-.866,0;.5981,-4.9641,0;-.9019,-7.5622,0;-1.366,-.366,0;1,0,0;2.5981,-1.5,0;-.5,.866,0;-.268,-4.4641,0;-1.4019,-8.4282,0;2.9641,-2.866,0;-.4019,-6.6962,0;1.2321,-1.866,0;1.5981,-3.2321,0;2.0981,-2.366,0;11.4724,-14.1292,0;10.9724,-14.9952,0;11.6554,-14.8122,0;10.1064,-14.4952,0;10.6064,-13.6292,0;9.2404,-13.9952,0;9.7404,-13.1292,0;8.3744,-13.4952,0;8.8744,-12.6292,0;7.5083,-12.9952,0;8.0083,-12.1292,0;6.6423,-12.4952,0;7.1423,-11.6292,0;5.7763,-11.9952,0;6.2763,-11.1292,0;4.9103,-11.4952,0;5.4103,-10.6292,0;4.0442,-10.9952,0;4.5442,-10.1292,0;3.1782,-10.4952,0;3.6782,-9.6292,0;2.3122,-9.9952,0;2.8122,-9.1292,0;1.4462,-9.4952,0;1.9462,-8.6292,0;.5801,-8.9952,0;1.0801,-8.1292,0;-.2859,-8.4952,0;.2141,-7.6292,0;.616,-.933,0;.116,-1.799,0;.5311,-6.0801,0;-.3349,-5.5801,0;.6651,-3.8481,0;1.5311,-4.3481,0;-.75,-1.299,0;1.0311,-5.2141,0;-1.3349,-7.3122,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;-.701,-4.7141,0;-1.9019,-8.4282,0;3.3971,-2.616,0;

Duplicates DB04136_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04136_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04136_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04136_s0_p0.sdf

Formula	C₂₁H₄₄NO₉P
MW	485.55
InChIKey	RPZLJDFLPRHXGM-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	75
Rotat_Bonds	27
Unbranched_Chain	14
Chiral_Centers	3
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.98
logP	4.0193
PSA	178.58
MR	122.944
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-527.78939
PM7_Total_Energy_ev	-6197.75612
PM7_Electronic_Energy_ev	-53315.44714
PM7_Dipole_Debye	2.0863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.121
PM7_LUMO_Energy_ev	-0.611
PM7_COSMO_Area_square_ang	535.6
PM7_COSMO_Volue_cubic_ang	615
PM7_Electron_Affinity_ev	0.611
PM7_Ionization_Energy_ev	10.121
PM7_Energy_Gap_ev	9.51
PM7_Global_Hardness_ev	4.755
PM7_Global_Softness_ev	0.2103049421661409
PM7_Chemical_Potential_ev	-5.366
PM7_Electronigativity_ev	5.366
PM7_Back_Donation_Energy_ev	-1.18875
PM7_Electrophilicity_ev	3.027755625657203
OPENEYE_Name	(2~{S})-2-amino-3-[hydroxy-[(2~{R})-2-hydroxy-3-[(1~{R})-1-hydroxypentadecoxy]propoxy]phosphoryl]oxy-propanoic acid
SMILES	C(=O)(C(COP(=O)(O)OCC(COC(CCCCCCCCCCCCCC)O)O)N)O
Canonical_SMILES	CCCCCCCCCCCCCC[C@@H](OC[C@H](CO[P@@](=O)(OC[C@@H](C(=O)O)N)O)O)O
InChI	1/C21H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h18-20,23-24H,2-17,22H2,1H3,(H,25,26)(H,27,28)/f/h25,27H
InChI_3D	1S/C21H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20(24)29-15-18(23)16-30-32(27,28)31-17-19(22)21(25)26/h18-20,23-24H,2-17,22H2,1H3,(H,25,26)(H,27,28)/t18-,19+,20-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,18,16,20,19,21,1,22,26,27,23,25,24,28,29,31,30,32/E:(25,26)(27,28)/F:2,3,4,5,6,7,8,9,10,11,12,13,14,15,17,18,16,20,19,21,1,22,26,27,25,23,28,24,29,31,30,32/rA:76cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;;;;s1s16;s17s18;s15;s19;d1;;s1;s20;s21;;s17s21;s16;s18;d24s28s30s31;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s25;s26;s27;s28;/rC:;11.2224,-14.5622,0;10.3564,-14.0622,0;9.4904,-13.5622,0;8.6244,-13.0622,0;7.7583,-12.5622,0;6.8923,-12.0622,0;6.0263,-11.5622,0;5.1603,-11.0622,0;4.2942,-10.5622,0;3.4282,-10.0622,0;2.5622,-9.5622,0;1.6962,-9.0622,0;.8301,-8.5622,0;-.0359,-8.0622,0;.366,-1.366,0;.0981,-5.8301,0;1.0981,-4.0981,0;-.5,-.866,0;.5981,-4.9641,0;-.9019,-7.5622,0;-1.366,-.366,0;1,0,0;2.5981,-1.5,0;-.5,.866,0;-.268,-4.4641,0;-1.4019,-8.4282,0;2.9641,-2.866,0;-.4019,-6.6962,0;1.2321,-1.866,0;1.5981,-3.2321,0;2.0981,-2.366,0;11.4724,-14.1292,0;10.9724,-14.9952,0;11.6554,-14.8122,0;10.1064,-14.4952,0;10.6064,-13.6292,0;9.2404,-13.9952,0;9.7404,-13.1292,0;8.3744,-13.4952,0;8.8744,-12.6292,0;7.5083,-12.9952,0;8.0083,-12.1292,0;6.6423,-12.4952,0;7.1423,-11.6292,0;5.7763,-11.9952,0;6.2763,-11.1292,0;4.9103,-11.4952,0;5.4103,-10.6292,0;4.0442,-10.9952,0;4.5442,-10.1292,0;3.1782,-10.4952,0;3.6782,-9.6292,0;2.3122,-9.9952,0;2.8122,-9.1292,0;1.4462,-9.4952,0;1.9462,-8.6292,0;.5801,-8.9952,0;1.0801,-8.1292,0;-.2859,-8.4952,0;.2141,-7.6292,0;.616,-.933,0;.116,-1.799,0;.5311,-6.0801,0;-.3349,-5.5801,0;.6651,-3.8481,0;1.5311,-4.3481,0;-.75,-1.299,0;1.0311,-5.2141,0;-1.3349,-7.3122,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;-.701,-4.7141,0;-1.9019,-8.4282,0;3.3971,-2.616,0;
Duplicates	DB04136_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04136_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04136_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04136_s0_p0.sdf