CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03361_s0_p7 (3646)

Formula C₁₄H₂₀N₄O₈P₂S

MW 466.34

InChIKey UQFVHIGKDHNMJT-VRNMFXOCNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -1.99

logP 1.9319

PSA 220.69

MR 112.699

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -352.36625

PM7_Total_Energy_ev -5627.44613

PM7_Electronic_Energy_ev -48109.03196

PM7_Dipole_Debye 30.54748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.48

PM7_LUMO_Energy_ev 3.935

PM7_COSMO_Area_square_ang 359.57

PM7_COSMO_Volue_cubic_ang 463.52

PM7_Electron_Affinity_ev -3.935

PM7_Ionization_Energy_ev 0.48

PM7_Energy_Gap_ev 4.415

PM7_Global_Hardness_ev 2.2075

PM7_Global_Softness_ev 0.45300113250283125

PM7_Chemical_Potential_ev 1.7275

PM7_Electronigativity_ev -1.7275

PM7_Back_Donation_Energy_ev -0.551875

PM7_Electrophilicity_ev 0.6759357304643262

OPENEYE_Name [2-[(3~{S},7~{S})-3-[(1~{S})-1-hydroxyethyl]-6,12-dimethyl-4-thia-2,11,13-triaza-7-azoniatricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-yl]ethoxy-oxido-phosphoryl] phosphate

SMILES c1c2c(nc(n1)C)NC3([NH+](C2)C(=C(S3)CCOP(=O)([O-])OP(=O)([O-])[O-])C)C(C)O

Canonical_SMILES Cc1ncc2c(n1)N[C@]1([NH+](C2)C(=C(S1)CCO[P@@](=O)(OP(=O)(O)O)O)C)[C@@H](O)C

InChI 1/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)17-13-11(7-18(8)14)6-15-10(3)16-13/h6,9,19H,4-5,7H2,1-3H3,(H,23,24)(H,15,16,17)(H2,20,21,22)/p-2/fC14H20N4O8P2S/h17-18H/q-2

InChI_3D 1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)17-13-11(7-18(8)14)6-15-10(3)16-13/h6,9,19H,4-5,7H2,1-3H3,(H,23,24)(H,15,16,17)(H2,20,21,22)/p+1/t9-,14-/m0/s1

AuxInfo 1/1/N:10,11,9,12,13,1,7,5,14,4,2,6,3,8,15,16,17,18,21,19,22,23,20,24,25,26,27,28,29/E:(20,21,22)(23,24)/F:m/E:m/rA:49cCCCCCCCCCCCCCCNNNN+OOOO-O-O-OOPPSHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;d5;s2;;s4;s5;;s6;s12;s8s11;s1d4;d3s4;s3s8;s5s7s8;;;s14;;;;s13;;d19s22s23s26;d20s24s25s26;s6s8;s1;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s17;s21;s18;/rC:.8671,-.5065,0;1.744,-.0048,0;1.7499,1.0008,0;.0051,1.0096,0;4.4389,-.3208,0;5.0282,.4889,0;2.6071,-.5099,0;3.4876,.9907,0;-.8596,1.5119,0;4.7472,-1.2721,0;3.787,3.7244,0;6.0282,.4882,0;7.0282,.4874,0;3.6781,2.7303,0;;.8772,1.5129,0;2.6189,1.5014,0;3.4868,-.0107,0;12.0282,.4838,0;9.0275,-.514,0;4.6722,2.6214,0;11.0275,-.5155,0;11.0289,1.4845,0;9.0289,1.486,0;8.0282,.4867,0;10.0282,.4852,0;11.0282,.4845,0;9.0282,.486,0;4.4402,1.2993,0;.8649,-1.0065,0;2.9258,-.8951,0;2.2833,-.8909,0;-.6085,1.9442,0;-1.1107,1.0795,0;-1.292,1.763,0;5.2228,-1.1179,0;4.2715,-1.4262,0;4.9013,-1.7477,0;4.284,3.6699,0;3.29,3.7788,0;3.8414,4.2214,0;6.0286,.9882,0;6.0278,-.0118,0;7.0286,.9874,0;7.0278,-.0126,0;3.1811,2.7847,0;2.6211,2.0014,0;4.9678,3.0246,0;3.0548,.2411,0;

Duplicates DB03361_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03361_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03361_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03361_s0_p7.sdf

Formula	C₁₄H₂₀N₄O₈P₂S
MW	466.34
InChIKey	UQFVHIGKDHNMJT-VRNMFXOCNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-1.99
logP	1.9319
PSA	220.69
MR	112.699
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-352.36625
PM7_Total_Energy_ev	-5627.44613
PM7_Electronic_Energy_ev	-48109.03196
PM7_Dipole_Debye	30.54748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.48
PM7_LUMO_Energy_ev	3.935
PM7_COSMO_Area_square_ang	359.57
PM7_COSMO_Volue_cubic_ang	463.52
PM7_Electron_Affinity_ev	-3.935
PM7_Ionization_Energy_ev	0.48
PM7_Energy_Gap_ev	4.415
PM7_Global_Hardness_ev	2.2075
PM7_Global_Softness_ev	0.45300113250283125
PM7_Chemical_Potential_ev	1.7275
PM7_Electronigativity_ev	-1.7275
PM7_Back_Donation_Energy_ev	-0.551875
PM7_Electrophilicity_ev	0.6759357304643262
OPENEYE_Name	[2-[(3~{S},7~{S})-3-[(1~{S})-1-hydroxyethyl]-6,12-dimethyl-4-thia-2,11,13-triaza-7-azoniatricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-yl]ethoxy-oxido-phosphoryl] phosphate
SMILES	c1c2c(nc(n1)C)NC3([NH+](C2)C(=C(S3)CCOP(=O)([O-])OP(=O)([O-])[O-])C)C(C)O
Canonical_SMILES	Cc1ncc2c(n1)N[C@]1([NH+](C2)C(=C(S1)CCO[P@@](=O)(OP(=O)(O)O)O)C)[C@@H](O)C
InChI	1/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)17-13-11(7-18(8)14)6-15-10(3)16-13/h6,9,19H,4-5,7H2,1-3H3,(H,23,24)(H,15,16,17)(H2,20,21,22)/p-2/fC14H20N4O8P2S/h17-18H/q-2
InChI_3D	1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)17-13-11(7-18(8)14)6-15-10(3)16-13/h6,9,19H,4-5,7H2,1-3H3,(H,23,24)(H,15,16,17)(H2,20,21,22)/p+1/t9-,14-/m0/s1
AuxInfo	1/1/N:10,11,9,12,13,1,7,5,14,4,2,6,3,8,15,16,17,18,21,19,22,23,20,24,25,26,27,28,29/E:(20,21,22)(23,24)/F:m/E:m/rA:49cCCCCCCCCCCCCCCNNNN+OOOO-O-O-OOPPSHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;d5;s2;;s4;s5;;s6;s12;s8s11;s1d4;d3s4;s3s8;s5s7s8;;;s14;;;;s13;;d19s22s23s26;d20s24s25s26;s6s8;s1;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s17;s21;s18;/rC:.8671,-.5065,0;1.744,-.0048,0;1.7499,1.0008,0;.0051,1.0096,0;4.4389,-.3208,0;5.0282,.4889,0;2.6071,-.5099,0;3.4876,.9907,0;-.8596,1.5119,0;4.7472,-1.2721,0;3.787,3.7244,0;6.0282,.4882,0;7.0282,.4874,0;3.6781,2.7303,0;;.8772,1.5129,0;2.6189,1.5014,0;3.4868,-.0107,0;12.0282,.4838,0;9.0275,-.514,0;4.6722,2.6214,0;11.0275,-.5155,0;11.0289,1.4845,0;9.0289,1.486,0;8.0282,.4867,0;10.0282,.4852,0;11.0282,.4845,0;9.0282,.486,0;4.4402,1.2993,0;.8649,-1.0065,0;2.9258,-.8951,0;2.2833,-.8909,0;-.6085,1.9442,0;-1.1107,1.0795,0;-1.292,1.763,0;5.2228,-1.1179,0;4.2715,-1.4262,0;4.9013,-1.7477,0;4.284,3.6699,0;3.29,3.7788,0;3.8414,4.2214,0;6.0286,.9882,0;6.0278,-.0118,0;7.0286,.9874,0;7.0278,-.0126,0;3.1811,2.7847,0;2.6211,2.0014,0;4.9678,3.0246,0;3.0548,.2411,0;
Duplicates	DB03361_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03361_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03361_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03361_s0_p7.sdf