CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14981 (12161)

Formula C₆H₁₈O₂₄P₆

MW 660.04

InChIKey IMQLKJBTEOYOSI-HLNGDAHMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 24

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 24

HB_Donor 12

HB_Acceptor 18

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 24

Lipinski_Violations 3

XLogP3 0

XLogP -6.03

logP -3.1326

PSA 459.42

MR 101.275

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1429.75235

PM7_Total_Energy_ev -9138.24406

PM7_Electronic_Energy_ev -79146.23927

PM7_Dipole_Debye 3.57483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.372

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 424.08

PM7_COSMO_Volue_cubic_ang 562.33

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 9.372

PM7_Energy_Gap_ev 8.529

PM7_Global_Hardness_ev 4.2645

PM7_Global_Softness_ev 0.23449407902450464

PM7_Chemical_Potential_ev -5.1075

PM7_Electronigativity_ev 5.1075

PM7_Back_Donation_Energy_ev -1.066125

PM7_Electrophilicity_ev 3.0585714913823425

OPENEYE_Name (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate

SMILES C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

Canonical_SMILES OP(=O)(O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O

InChI 1/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/f/h7-8,10-11,13-14,16-17,19-20,22-23H

InChI_3D 1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-

AuxInfo 1/1/N:1,2,3,4,5,6,7,13,14,8,15,16,9,17,18,10,19,20,11,21,22,12,23,24,25,26,27,28,29,30,31,32,33,34,35,36/E:(1,2,3,4,5,6)(7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24)(25,26,27,28,29,30)(31,32,33,34,35,36)/gE:(1,2,3,4,5,6)/F:1,2,3,4,5,6,13,14,7,15,16,8,17,18,9,19,20,10,21,22,11,23,24,12,25,26,27,28,29,30,31,32,33,34,35,36/E:(1,2,3,4,5,6)(7,8,10,11,13,14,16,17,19,20,22,23)(9,12,15,18,21,24)(25,26,27,28,29,30)(31,32,33,34,35,36)/rA:54nCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOPPPPPPHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;;;;;;;;;;;;;;;;;s1;s2;s3;s4;s5;s6;d7s13s14s25;d8s15s16s26;d9s17s18s27;d10s19s20s28;d11s21s22s29;d12s23s24s30;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.4077,-2.875,0;-2.1433,-3.0288,0;4.5612,1.1451,0;-4.5592,.8443,0;2.1639,5.0215,0;-2.4161,4.8783,0;.999,-2.7504,0;2.5323,-1.4663,0;-2.7434,-1.7483,0;-.8627,-2.4287,0;3.7489,-.0126,0;3.4035,1.9574,0;-3.7504,2.0043,0;-3.3992,.0354,0;2.7566,3.7374,0;.8799,4.4288,0;-1.007,4.7578,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;1.7656,-2.1083,0;-1.8031,-2.0885,0;3.5762,.9724,0;-3.5748,1.0198,0;1.8182,4.0831,0;-1.7718,4.1135,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1.0853,-3.2429,0;2.4459,-.9738,0;-3.1258,-2.0704,0;-.4803,-2.1065,0;4.2186,-.184,0;2.9338,2.1289,0;-4.2205,2.1744,0;-2.929,-.1347,0;3.1408,4.0573,0;.4956,4.109,0;-1.0948,5.2501,0;-2.4488,2.977,0;

Duplicates DB14981

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14981.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14981.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14981.sdf

Formula	C₆H₁₈O₂₄P₆
MW	660.04
InChIKey	IMQLKJBTEOYOSI-HLNGDAHMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	24
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	24
HB_Donor	12
HB_Acceptor	18
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	24
Lipinski_Violations	3
XLogP3	0
XLogP	-6.03
logP	-3.1326
PSA	459.42
MR	101.275
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1429.75235
PM7_Total_Energy_ev	-9138.24406
PM7_Electronic_Energy_ev	-79146.23927
PM7_Dipole_Debye	3.57483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.372
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	424.08
PM7_COSMO_Volue_cubic_ang	562.33
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	9.372
PM7_Energy_Gap_ev	8.529
PM7_Global_Hardness_ev	4.2645
PM7_Global_Softness_ev	0.23449407902450464
PM7_Chemical_Potential_ev	-5.1075
PM7_Electronigativity_ev	5.1075
PM7_Back_Donation_Energy_ev	-1.066125
PM7_Electrophilicity_ev	3.0585714913823425
OPENEYE_Name	(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate
SMILES	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
Canonical_SMILES	OP(=O)(O[C@@H]1[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
InChI	1/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/f/h7-8,10-11,13-14,16-17,19-20,22-23H
InChI_3D	1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-
AuxInfo	1/1/N:1,2,3,4,5,6,7,13,14,8,15,16,9,17,18,10,19,20,11,21,22,12,23,24,25,26,27,28,29,30,31,32,33,34,35,36/E:(1,2,3,4,5,6)(7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24)(25,26,27,28,29,30)(31,32,33,34,35,36)/gE:(1,2,3,4,5,6)/F:1,2,3,4,5,6,13,14,7,15,16,8,17,18,9,19,20,10,21,22,11,23,24,12,25,26,27,28,29,30,31,32,33,34,35,36/E:(1,2,3,4,5,6)(7,8,10,11,13,14,16,17,19,20,22,23)(9,12,15,18,21,24)(25,26,27,28,29,30)(31,32,33,34,35,36)/rA:54nCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOPPPPPPHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;;;;;;;;;;;;;;;;;s1;s2;s3;s4;s5;s6;d7s13s14s25;d8s15s16s26;d9s17s18s27;d10s19s20s28;d11s21s22s29;d12s23s24s30;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.4077,-2.875,0;-2.1433,-3.0288,0;4.5612,1.1451,0;-4.5592,.8443,0;2.1639,5.0215,0;-2.4161,4.8783,0;.999,-2.7504,0;2.5323,-1.4663,0;-2.7434,-1.7483,0;-.8627,-2.4287,0;3.7489,-.0126,0;3.4035,1.9574,0;-3.7504,2.0043,0;-3.3992,.0354,0;2.7566,3.7374,0;.8799,4.4288,0;-1.007,4.7578,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.1275,3.3488,0;1.7656,-2.1083,0;-1.8031,-2.0885,0;3.5762,.9724,0;-3.5748,1.0198,0;1.8182,4.0831,0;-1.7718,4.1135,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;1.0853,-3.2429,0;2.4459,-.9738,0;-3.1258,-2.0704,0;-.4803,-2.1065,0;4.2186,-.184,0;2.9338,2.1289,0;-4.2205,2.1744,0;-2.929,-.1347,0;3.1408,4.0573,0;.4956,4.109,0;-1.0948,5.2501,0;-2.4488,2.977,0;
Duplicates	DB14981
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14981.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14981.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14981.sdf