CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07410 (6853)

Formula C₂₀H₁₈O₈P₂

MW 448.3

InChIKey BYVXAUZOTGITQZ-DQJGQVQXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.07

logP 3.797

PSA 168.05

MR 112.103

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -341.38149

PM7_Total_Energy_ev -5415.76708

PM7_Electronic_Energy_ev -43858.37002

PM7_Dipole_Debye 2.68907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.868

PM7_LUMO_Energy_ev -0.756

PM7_COSMO_Area_square_ang 373.55

PM7_COSMO_Volue_cubic_ang 472.39

PM7_Electron_Affinity_ev 0.756

PM7_Ionization_Energy_ev 8.868

PM7_Energy_Gap_ev 8.112

PM7_Global_Hardness_ev 4.056

PM7_Global_Softness_ev 0.2465483234714004

PM7_Chemical_Potential_ev -4.812

PM7_Electronigativity_ev 4.812

PM7_Back_Donation_Energy_ev -1.014

PM7_Electrophilicity_ev 2.854455621301775

OPENEYE_Name [2-(3-dibenzofuran-4-ylphenyl)-1-hydroxy-1-phosphono-ethyl]phosphonic acid

SMILES c1ccc2c(c1)c3cccc(c3o2)c4cccc(c4)CC(O)(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES OP(=O)(C(P(=O)(O)O)(Cc1cccc(c1)c1cccc2c1oc1c2cccc1)O)O

InChI 1/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)/f/h22-23,25-26H

InChI_3D 1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)

AuxInfo 1/1/N:1,2,4,3,9,8,5,7,6,10,11,19,16,14,15,12,13,17,18,20,24,21,25,26,22,27,28,23,29,30/E:(22,23,24,25,26,27)(29,30)/gE:(1,2)/F:1,2,4,3,9,8,5,7,6,10,11,19,16,14,15,12,13,17,18,20,24,25,26,21,27,28,22,23,29,30/E:(22,23,25,26)(24,27)(29,30)/rA:48nCCCCCCCCCCCCCCCCCCCCOOOOOOOOPPHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s3;d4;s4;s2;;d5;s6s12;s8d11;d7s14;d9s11;d10s12;d13s15;s16;s19;;;s17s18;s20;;;;;s20d21s25s26;s20d22s27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s24;s25;s26;s27;s28;/rC:.3065,-.9587,0;;4.6229,-.9863,0;4.2348,3.3828,0;1.2916,-1.175,0;3.631,-1.1862,0;4.9434,-.0258,0;3.9238,2.4324,0;5.2191,3.5869,0;.6786,.7423,0;5.5713,1.888,0;1.9631,-.4291,0;2.9631,-.4326,0;4.5871,1.6839,0;4.2719,.7349,0;5.8924,2.8405,0;1.6566,.5296,0;3.2835,.528,0;6.8715,3.0435,0;7.8507,3.2465,0;9.0329,2.4703,0;9.0329,2.4703,0;2.4666,1.122,0;7.6477,4.2257,0;7.0745,2.0643,0;8.2567,1.2881,0;8.6269,4.4287,0;9.8091,3.6525,0;8.0537,2.2673,0;8.8299,3.4495,0;-.0302,-1.3284,0;-.4884,.107,0;4.954,-1.3609,0;3.9016,3.7556,0;1.4445,-1.651,0;3.4721,-1.6603,0;5.4334,.0738,0;3.4342,2.3309,0;5.3746,4.0621,0;.527,1.2188,0;5.9029,1.5138,0;6.77,3.5331,0;6.973,2.5539,0;7.173,4.3826,0;6.9176,1.5896,0;8.7315,1.1313,0;9.0001,4.7614,0;10.1418,3.2793,0;

Duplicates DB07410

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07410.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07410.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07410.sdf

Formula	C₂₀H₁₈O₈P₂
MW	448.3
InChIKey	BYVXAUZOTGITQZ-DQJGQVQXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.07
logP	3.797
PSA	168.05
MR	112.103
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-341.38149
PM7_Total_Energy_ev	-5415.76708
PM7_Electronic_Energy_ev	-43858.37002
PM7_Dipole_Debye	2.68907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.868
PM7_LUMO_Energy_ev	-0.756
PM7_COSMO_Area_square_ang	373.55
PM7_COSMO_Volue_cubic_ang	472.39
PM7_Electron_Affinity_ev	0.756
PM7_Ionization_Energy_ev	8.868
PM7_Energy_Gap_ev	8.112
PM7_Global_Hardness_ev	4.056
PM7_Global_Softness_ev	0.2465483234714004
PM7_Chemical_Potential_ev	-4.812
PM7_Electronigativity_ev	4.812
PM7_Back_Donation_Energy_ev	-1.014
PM7_Electrophilicity_ev	2.854455621301775
OPENEYE_Name	[2-(3-dibenzofuran-4-ylphenyl)-1-hydroxy-1-phosphono-ethyl]phosphonic acid
SMILES	c1ccc2c(c1)c3cccc(c3o2)c4cccc(c4)CC(O)(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	OP(=O)(C(P(=O)(O)O)(Cc1cccc(c1)c1cccc2c1oc1c2cccc1)O)O
InChI	1/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)/f/h22-23,25-26H
InChI_3D	1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)
AuxInfo	1/1/N:1,2,4,3,9,8,5,7,6,10,11,19,16,14,15,12,13,17,18,20,24,21,25,26,22,27,28,23,29,30/E:(22,23,24,25,26,27)(29,30)/gE:(1,2)/F:1,2,4,3,9,8,5,7,6,10,11,19,16,14,15,12,13,17,18,20,24,25,26,21,27,28,22,23,29,30/E:(22,23,25,26)(24,27)(29,30)/rA:48nCCCCCCCCCCCCCCCCCCCCOOOOOOOOPPHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s3;d4;s4;s2;;d5;s6s12;s8d11;d7s14;d9s11;d10s12;d13s15;s16;s19;;;s17s18;s20;;;;;s20d21s25s26;s20d22s27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s24;s25;s26;s27;s28;/rC:.3065,-.9587,0;;4.6229,-.9863,0;4.2348,3.3828,0;1.2916,-1.175,0;3.631,-1.1862,0;4.9434,-.0258,0;3.9238,2.4324,0;5.2191,3.5869,0;.6786,.7423,0;5.5713,1.888,0;1.9631,-.4291,0;2.9631,-.4326,0;4.5871,1.6839,0;4.2719,.7349,0;5.8924,2.8405,0;1.6566,.5296,0;3.2835,.528,0;6.8715,3.0435,0;7.8507,3.2465,0;9.0329,2.4703,0;9.0329,2.4703,0;2.4666,1.122,0;7.6477,4.2257,0;7.0745,2.0643,0;8.2567,1.2881,0;8.6269,4.4287,0;9.8091,3.6525,0;8.0537,2.2673,0;8.8299,3.4495,0;-.0302,-1.3284,0;-.4884,.107,0;4.954,-1.3609,0;3.9016,3.7556,0;1.4445,-1.651,0;3.4721,-1.6603,0;5.4334,.0738,0;3.4342,2.3309,0;5.3746,4.0621,0;.527,1.2188,0;5.9029,1.5138,0;6.77,3.5331,0;6.973,2.5539,0;7.173,4.3826,0;6.9176,1.5896,0;8.7315,1.1313,0;9.0001,4.7614,0;10.1418,3.2793,0;
Duplicates	DB07410
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07410.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07410.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07410.sdf