CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30164_s0 (8844)

Formula C₆H₁₉O₂₇P₇

MW 740.02

InChIKey UPHPWXPNZIOZJL-ALMXNZRZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 40

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 27

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 27

HB_Donor 13

HB_Acceptor 20

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 27

Lipinski_Violations 3

XLogP3 0

XLogP -5.22

logP -3.0156

PSA 515.76

MR 112.185

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1641.96362

PM7_Total_Energy_ev -10216.49315

PM7_Electronic_Energy_ev -91510.68501

PM7_Dipole_Debye 2.19327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.437

PM7_LUMO_Energy_ev -1.761

PM7_COSMO_Area_square_ang 458.31

PM7_COSMO_Volue_cubic_ang 610.17

PM7_Electron_Affinity_ev 1.761

PM7_Ionization_Energy_ev 9.437

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev -5.599

PM7_Electronigativity_ev 5.599

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 4.084002214695154

OPENEYE_Name [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphono hydrogen phosphate

SMILES C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=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](O[P@@](=O)(OP(=O)(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/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(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/h7-8,10-11,13-14,16-17,19-20,22-23,25H

InChI_3D 1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(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:1,2,3,4,5,6,7,14,15,8,16,17,9,18,19,10,20,21,11,22,23,12,24,25,13,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40/E:(2,3)(4,5)(7,8,9)(10,11,12,13,14,15)(16,17,18,19,20,21)(22,23,24)(25,26)(28,29)(30,31)(35,36)(37,38)/gE:(3,4)(5,6)/F:1,2,3,4,5,6,14,15,7,16,17,8,18,19,9,20,21,10,22,23,11,24,25,12,26,13,27,28,29,30,31,32,33,34,35,36,37,38,39,40/E:(2,3)(4,5)(7,8)(10,11,13,14)(12,15)(16,17,19,20)(18,21)(22,23)(28,29)(30,31)(35,36)(37,38)/rA:59cCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOPPPPPPPHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;;;;;;;;;;;;;;;;;;;s1;s2;s3;s4;s5;s6;;d7s14s15s27;d8s16s17s28;d9s18s19s29;d10s20s21s30;d11s22s23s31;d12s24s25s33;d13s26s32s33;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/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;-2.2956,6.2874,0;-2.5366,3.4692,0;.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;-3.7047,6.4079,0;-3.8252,4.9988,0;-1.007,4.7578,0;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;-2.4161,4.8783,0;1.7656,-2.1083,0;-1.8031,-2.0885,0;3.5762,.9724,0;-3.5748,1.0198,0;1.8182,4.0831,0;-3.0604,5.6431,0;-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;-4.1969,6.3201,0;-3.7374,4.5066,0;-1.0948,5.2501,0;

Duplicates ChEBI30164_s0;ChEBI53064_s0;ChEBI53065_s0;ChEBI62919_s0;ChEBI62922_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30164_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30164_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30164_s0.sdf

Formula	C₆H₁₉O₂₇P₇
MW	740.02
InChIKey	UPHPWXPNZIOZJL-ALMXNZRZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	40
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	27
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	27
HB_Donor	13
HB_Acceptor	20
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	27
Lipinski_Violations	3
XLogP3	0
XLogP	-5.22
logP	-3.0156
PSA	515.76
MR	112.185
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1641.96362
PM7_Total_Energy_ev	-10216.49315
PM7_Electronic_Energy_ev	-91510.68501
PM7_Dipole_Debye	2.19327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.437
PM7_LUMO_Energy_ev	-1.761
PM7_COSMO_Area_square_ang	458.31
PM7_COSMO_Volue_cubic_ang	610.17
PM7_Electron_Affinity_ev	1.761
PM7_Ionization_Energy_ev	9.437
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	-5.599
PM7_Electronigativity_ev	5.599
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	4.084002214695154
OPENEYE_Name	[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentaphosphonooxycyclohexyl] phosphono hydrogen phosphate
SMILES	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=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](O[P@@](=O)(OP(=O)(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/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(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/h7-8,10-11,13-14,16-17,19-20,22-23,25H
InChI_3D	1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(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:1,2,3,4,5,6,7,14,15,8,16,17,9,18,19,10,20,21,11,22,23,12,24,25,13,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40/E:(2,3)(4,5)(7,8,9)(10,11,12,13,14,15)(16,17,18,19,20,21)(22,23,24)(25,26)(28,29)(30,31)(35,36)(37,38)/gE:(3,4)(5,6)/F:1,2,3,4,5,6,14,15,7,16,17,8,18,19,9,20,21,10,22,23,11,24,25,12,26,13,27,28,29,30,31,32,33,34,35,36,37,38,39,40/E:(2,3)(4,5)(7,8)(10,11,13,14)(12,15)(16,17,19,20)(18,21)(22,23)(28,29)(30,31)(35,36)(37,38)/rA:59cCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOOPPPPPPPHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;;;;;;;;;;;;;;;;;;;s1;s2;s3;s4;s5;s6;;d7s14s15s27;d8s16s17s28;d9s18s19s29;d10s20s21s30;d11s22s23s31;d12s24s25s33;d13s26s32s33;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/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;-2.2956,6.2874,0;-2.5366,3.4692,0;.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;-3.7047,6.4079,0;-3.8252,4.9988,0;-1.007,4.7578,0;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;-2.4161,4.8783,0;1.7656,-2.1083,0;-1.8031,-2.0885,0;3.5762,.9724,0;-3.5748,1.0198,0;1.8182,4.0831,0;-3.0604,5.6431,0;-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;-4.1969,6.3201,0;-3.7374,4.5066,0;-1.0948,5.2501,0;
Duplicates	ChEBI30164_s0;ChEBI53064_s0;ChEBI53065_s0;ChEBI62919_s0;ChEBI62922_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30164_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30164_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30164_s0.sdf