CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03787_t0 (4071)

Formula C₁₁H₁₄N₃O₇P

MW 331.22

InChIKey KFCQHWOGBVCKHR-CMBKYNFBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.17

logP 0.0361

PSA 160.38

MR 77.2238

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.93997

PM7_Total_Energy_ev -4342.05736

PM7_Electronic_Energy_ev -29223.25214

PM7_Dipole_Debye 3.27676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.516

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 300.43

PM7_COSMO_Volue_cubic_ang 345.55

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 9.516

PM7_Energy_Gap_ev 8.699

PM7_Global_Hardness_ev 4.3495

PM7_Global_Softness_ev 0.22991148407862974

PM7_Chemical_Potential_ev -5.1665

PM7_Electronigativity_ev 5.1665

PM7_Back_Donation_Energy_ev -1.087375

PM7_Electrophilicity_ev 3.06848169329808

OPENEYE_Name [5-hydroxy-6-methyl-4-[[(~{E})-(3-oxoisoxazolidin-4-ylidene)amino]methyl]-3-pyridyl]methyl dihydrogen phosphate

SMILES c1c(c(c(c(n1)C)O)CN=C2C(=O)NOC2)COP(=O)(O)O

Canonical_SMILES O=C1NOC/C/1=NCc1c(cnc(c1O)C)COP(=O)(O)O

InChI 1/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/f/h14,17-18H

InChI_3D 1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/b13-9+

AuxInfo 1/1/N:9,1,10,11,8,5,2,3,6,4,7,12,13,14,18,15,16,19,20,17,21,22/E:(17,18,19)/F:9,1,10,11,8,5,2,3,6,4,7,12,13,14,18,15,19,20,16,17,21,22/E:(17,18)/rA:36nCCCCCCCCCCCNNNOOOOOOOPHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s6;s6;s5;s3;s2;s1d5;w6s10;s7;d7;;s8s14;s4;;;s11;d16s19s20s21;s1;s8;s8;s9;s9;s9;s10;s10;s11;s11;s14;s18;s19;s20;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.866,-2.5,0;1.7815,-2.0939,0;.9719,-3.4943,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;0,2.0104,0;0,-2,0;2.4525,-2.8374,0;1.9895,-1.1157,0;-4.3287,-1.5075,0;1.9494,-3.707,0;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;.4719,-3.494,0;.9182,-3.9914,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.5,-1,0;.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.9497,-2.7851,0;2.1662,.2456,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;

Duplicates DB03787_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03787_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03787_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03787_t0.sdf

Formula	C₁₁H₁₄N₃O₇P
MW	331.22
InChIKey	KFCQHWOGBVCKHR-CMBKYNFBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.17
logP	0.0361
PSA	160.38
MR	77.2238
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.93997
PM7_Total_Energy_ev	-4342.05736
PM7_Electronic_Energy_ev	-29223.25214
PM7_Dipole_Debye	3.27676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.516
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	300.43
PM7_COSMO_Volue_cubic_ang	345.55
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	9.516
PM7_Energy_Gap_ev	8.699
PM7_Global_Hardness_ev	4.3495
PM7_Global_Softness_ev	0.22991148407862974
PM7_Chemical_Potential_ev	-5.1665
PM7_Electronigativity_ev	5.1665
PM7_Back_Donation_Energy_ev	-1.087375
PM7_Electrophilicity_ev	3.06848169329808
OPENEYE_Name	[5-hydroxy-6-methyl-4-[[(~{E})-(3-oxoisoxazolidin-4-ylidene)amino]methyl]-3-pyridyl]methyl dihydrogen phosphate
SMILES	c1c(c(c(c(n1)C)O)CN=C2C(=O)NOC2)COP(=O)(O)O
Canonical_SMILES	O=C1NOC/C/1=NCc1c(cnc(c1O)C)COP(=O)(O)O
InChI	1/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/f/h14,17-18H
InChI_3D	1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,15H,3-5H2,1H3,(H,14,16)(H2,17,18,19)/b13-9+
AuxInfo	1/1/N:9,1,10,11,8,5,2,3,6,4,7,12,13,14,18,15,16,19,20,17,21,22/E:(17,18,19)/F:9,1,10,11,8,5,2,3,6,4,7,12,13,14,18,15,19,20,16,17,21,22/E:(17,18)/rA:36nCCCCCCCCCCCNNNOOOOOOOPHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s6;s6;s5;s3;s2;s1d5;w6s10;s7;d7;;s8s14;s4;;;s11;d16s19s20s21;s1;s8;s8;s9;s9;s9;s10;s10;s11;s11;s14;s18;s19;s20;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.866,-2.5,0;1.7815,-2.0939,0;.9719,-3.4943,0;1.735,2.0001,0;0,-1,0;-1.7328,-.0038,0;0,2.0104,0;0,-2,0;2.4525,-2.8374,0;1.9895,-1.1157,0;-4.3287,-1.5075,0;1.9494,-3.707,0;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;.4719,-3.494,0;.9182,-3.9914,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-.5,-1,0;.5,-1,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.9497,-2.7851,0;2.1662,.2456,0;-4.4647,-.1417,0;-2.4621,-1.8708,0;
Duplicates	DB03787_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03787_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03787_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03787_t0.sdf