CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03361_s0_p0 (3645)

Formula C₁₄H₂₂N₄O₈P₂S

MW 468.36

InChIKey UQFVHIGKDHNMJT-OQUNTVRGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 1.02

logP 1.7177

PSA 219.49

MR 111.736

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -425.00285

PM7_Total_Energy_ev -5657.24266

PM7_Electronic_Energy_ev -48102.99631

PM7_Dipole_Debye 4.01468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.73

PM7_LUMO_Energy_ev -1.241

PM7_COSMO_Area_square_ang 373.69

PM7_COSMO_Volue_cubic_ang 485.67

PM7_Electron_Affinity_ev 1.241

PM7_Ionization_Energy_ev 7.73

PM7_Energy_Gap_ev 6.489

PM7_Global_Hardness_ev 3.2445

PM7_Global_Softness_ev 0.30821390044691016

PM7_Chemical_Potential_ev -4.4855

PM7_Electronigativity_ev 4.4855

PM7_Back_Donation_Energy_ev -0.811125

PM7_Electrophilicity_ev 3.100587186007089

OPENEYE_Name 2-[(3~{S})-3-[(1~{S})-1-hydroxyethyl]-6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-yl]ethyl phosphono hydrogen phosphate

SMILES c1c2c(nc(n1)C)NC3(N(C2)C(=C(S3)CCOP(=O)(O)OP(=O)(O)O)C)C(C)O

Canonical_SMILES Cc1ncc2c(n1)N[C@]1(N(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)/f/h17,20-21,23H

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)/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:10,11,9,12,13,1,7,5,14,4,2,6,3,8,15,16,17,18,21,22,23,19,24,20,25,26,27,28,29/E:(20,21)/rA:51cCCCCCCCCCCCCCCNNNNOOOOOOOOPPSHHHHHHHHHHHHHHHHHHHHHH/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;s22;s23;s24;/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;9.026,-2.514,0;9.0289,1.486,0;4.6722,2.6214,0;8.0267,-1.5133,0;10.0267,-1.5148,0;10.0282,.4852,0;8.0282,.4867,0;9.0275,-.514,0;9.0267,-1.514,0;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;7.7764,-1.9461,0;10.2771,-1.0819,0;10.2785,.9181,0;

Duplicates DB03361_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03361_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03361_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03361_s0_p0.sdf

Formula	C₁₄H₂₂N₄O₈P₂S
MW	468.36
InChIKey	UQFVHIGKDHNMJT-OQUNTVRGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	1.02
logP	1.7177
PSA	219.49
MR	111.736
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-425.00285
PM7_Total_Energy_ev	-5657.24266
PM7_Electronic_Energy_ev	-48102.99631
PM7_Dipole_Debye	4.01468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.73
PM7_LUMO_Energy_ev	-1.241
PM7_COSMO_Area_square_ang	373.69
PM7_COSMO_Volue_cubic_ang	485.67
PM7_Electron_Affinity_ev	1.241
PM7_Ionization_Energy_ev	7.73
PM7_Energy_Gap_ev	6.489
PM7_Global_Hardness_ev	3.2445
PM7_Global_Softness_ev	0.30821390044691016
PM7_Chemical_Potential_ev	-4.4855
PM7_Electronigativity_ev	4.4855
PM7_Back_Donation_Energy_ev	-0.811125
PM7_Electrophilicity_ev	3.100587186007089
OPENEYE_Name	2-[(3~{S})-3-[(1~{S})-1-hydroxyethyl]-6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-yl]ethyl phosphono hydrogen phosphate
SMILES	c1c2c(nc(n1)C)NC3(N(C2)C(=C(S3)CCOP(=O)(O)OP(=O)(O)O)C)C(C)O
Canonical_SMILES	Cc1ncc2c(n1)N[C@]1(N(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)/f/h17,20-21,23H
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)/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:10,11,9,12,13,1,7,5,14,4,2,6,3,8,15,16,17,18,21,22,23,19,24,20,25,26,27,28,29/E:(20,21)/rA:51cCCCCCCCCCCCCCCNNNNOOOOOOOOPPSHHHHHHHHHHHHHHHHHHHHHH/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;s22;s23;s24;/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;9.026,-2.514,0;9.0289,1.486,0;4.6722,2.6214,0;8.0267,-1.5133,0;10.0267,-1.5148,0;10.0282,.4852,0;8.0282,.4867,0;9.0275,-.514,0;9.0267,-1.514,0;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;7.7764,-1.9461,0;10.2771,-1.0819,0;10.2785,.9181,0;
Duplicates	DB03361_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03361_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03361_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03361_s0_p0.sdf