CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00114_t1 (8)

Formula C₈H₇NO₆P

MW 244.12

InChIKey CXSFHVMORULWBR-MHXAWBSNNA-K

Entry_Date 2023-09-01

Net_Charge -3

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.3

logP -1.3095

PSA 129.66

MR 55.9666

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.53576

PM7_Total_Energy_ev -3208.72185

PM7_Electronic_Energy_ev -16516.86034

PM7_Dipole_Debye 11.82257

PM7_Point_Group C1

PM7_HOMO_Energy_ev 2.434

PM7_LUMO_Energy_ev 8.95

PM7_COSMO_Area_square_ang 236.64

PM7_COSMO_Volue_cubic_ang 248.95

PM7_Electron_Affinity_ev -8.95

PM7_Ionization_Energy_ev -2.434

PM7_Energy_Gap_ev 6.516

PM7_Global_Hardness_ev 3.258

PM7_Global_Softness_ev 0.3069367710251688

PM7_Chemical_Potential_ev 5.692

PM7_Electronigativity_ev -5.692

PM7_Back_Donation_Energy_ev -0.8145

PM7_Electrophilicity_ev 4.972201350521792

OPENEYE_Name [(4~{Z})-6-methylene-4-(oxidomethylene)-5-oxo-1~{H}-pyridin-3-yl]methyl phosphate

SMILES c1c(c(=C[O-])c(=O)c(=C)[nH]1)COP(=O)([O-])[O-]

Canonical_SMILES O/C=c1/c(COP(=O)(O)O)c[nH]c(=C)c1=O

InChI 1/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,9-10H,1,4H2,(H2,12,13,14)/p-3/fC8H7NO6P/h10h/q-3

InChI_3D 1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,9-10H,1,4H2,(H2,12,13,14)/b7-3-

AuxInfo 1/1/N:7,1,6,8,5,3,2,4,9,10,12,11,13,14,15,16/E:(12,13,14)/F:m/E:m/rA:23nCCCCCCCCNO-OOO-O-OPHHHHHHH/rB:;d1s2;s2;s4;w2;d5;s3;s1s5;s6;;d4;;;s8;d11s13s14s15;s1;s6;s7;s7;s8;s8;s9;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;1.735,2.0001,0;-1.7328,-.0038,0;0,2.0104,0;.866,-1.5,0;-4.3287,-1.5075,0;1.7328,-.0038,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;-.433,-1.25,0;1.7365,2.5001,0;2.1673,1.7489,0;-1.4822,-.4364,0;-1.9834,.4289,0;0,2.5104,0;

Duplicates DB00114_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00114_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00114_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00114_t1.sdf

Formula	C₈H₇NO₆P
MW	244.12
InChIKey	CXSFHVMORULWBR-MHXAWBSNNA-K
Entry_Date	2023-09-01
Net_Charge	-3
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.3
logP	-1.3095
PSA	129.66
MR	55.9666
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.53576
PM7_Total_Energy_ev	-3208.72185
PM7_Electronic_Energy_ev	-16516.86034
PM7_Dipole_Debye	11.82257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	2.434
PM7_LUMO_Energy_ev	8.95
PM7_COSMO_Area_square_ang	236.64
PM7_COSMO_Volue_cubic_ang	248.95
PM7_Electron_Affinity_ev	-8.95
PM7_Ionization_Energy_ev	-2.434
PM7_Energy_Gap_ev	6.516
PM7_Global_Hardness_ev	3.258
PM7_Global_Softness_ev	0.3069367710251688
PM7_Chemical_Potential_ev	5.692
PM7_Electronigativity_ev	-5.692
PM7_Back_Donation_Energy_ev	-0.8145
PM7_Electrophilicity_ev	4.972201350521792
OPENEYE_Name	[(4~{Z})-6-methylene-4-(oxidomethylene)-5-oxo-1~{H}-pyridin-3-yl]methyl phosphate
SMILES	c1c(c(=C[O-])c(=O)c(=C)[nH]1)COP(=O)([O-])[O-]
Canonical_SMILES	O/C=c1/c(COP(=O)(O)O)c[nH]c(=C)c1=O
InChI	1/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,9-10H,1,4H2,(H2,12,13,14)/p-3/fC8H7NO6P/h10h/q-3
InChI_3D	1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,9-10H,1,4H2,(H2,12,13,14)/b7-3-
AuxInfo	1/1/N:7,1,6,8,5,3,2,4,9,10,12,11,13,14,15,16/E:(12,13,14)/F:m/E:m/rA:23nCCCCCCCCNO-OOO-O-OPHHHHHHH/rB:;d1s2;s2;s4;w2;d5;s3;s1s5;s6;;d4;;;s8;d11s13s14s15;s1;s6;s7;s7;s8;s8;s9;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;1.735,2.0001,0;-1.7328,-.0038,0;0,2.0104,0;.866,-1.5,0;-4.3287,-1.5075,0;1.7328,-.0038,0;-3.9647,-.141,0;-2.9621,-1.8716,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-1.3012,1.7514,0;-.433,-1.25,0;1.7365,2.5001,0;2.1673,1.7489,0;-1.4822,-.4364,0;-1.9834,.4289,0;0,2.5104,0;
Duplicates	DB00114_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00114_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00114_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00114_t1.sdf