CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02433_p0 (2702)

Formula C₉H₂₃NO₁₃P₂

MW 415.23

InChIKey ATILYNKCRYHYEP-UCSXNXESNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -5.06

logP -4.7128

PSA 268.53

MR 78.303

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -698.68031

PM7_Total_Energy_ev -5797.75009

PM7_Electronic_Energy_ev -43641.69299

PM7_Dipole_Debye 5.43338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.91

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 341.36

PM7_COSMO_Volue_cubic_ang 424.51

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 9.91

PM7_Energy_Gap_ev 9.432

PM7_Global_Hardness_ev 4.716

PM7_Global_Softness_ev 0.21204410517387617

PM7_Chemical_Potential_ev -5.194

PM7_Electronigativity_ev 5.194

PM7_Back_Donation_Energy_ev -1.179

PM7_Electrophilicity_ev 2.860224342663274

OPENEYE_Name [2,2-dihydroxyethyl-[(2~{R},3~{R},4~{R},5~{R})-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexyl]amino]methylphosphonic acid

SMILES C(C(C(C(C(COP(=O)(O)O)O)O)O)O)N(CC(O)O)CP(=O)(O)O

Canonical_SMILES OC(CN(CP(=O)(O)O)C[C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O

InChI 1/C9H23NO13P2/c11-5(1-10(2-7(13)14)4-24(17,18)19)8(15)9(16)6(12)3-23-25(20,21)22/h5-9,11-16H,1-4H2,(H2,17,18,19)(H2,20,21,22)/f/h17-18,20-21H

InChI_3D 1S/C9H23NO13P2/c11-5(1-10(2-7(13)14)4-24(17,18)19)8(15)9(16)6(12)3-23-25(20,21)22/h5-9,11-16H,1-4H2,(H2,17,18,19)(H2,20,21,22)/t5-,6-,8-,9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,9,7,8,10,13,14,17,18,15,16,11,19,20,12,21,22,23,24,25/E:(13,14)(17,18,19)(20,21,22)/F:1,2,3,4,5,6,9,7,8,10,13,14,17,18,15,16,19,20,11,21,22,12,23,24,25/E:(13,14)(17,18)(20,21)/rA:48cCCCCCCCCCNOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;s6s7;s2;s1s2s4;;;s5;s6;s7;s8;s9;s9;;;;;s3;s4d11s19s20;d12s21s22s23;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;-1.5,-.866,0;5,0,0;-1.5,.866,0;1,0,0;4,0,0;2,0,0;3,0,0;-2,-1.7321,0;-1,0,0;-2.866,1.2321,0;8,0,0;1,1,0;4,-1,0;2,-1,0;3,1,0;-1.134,-2.2321,0;-2.866,-1.2321,0;-1.134,2.2321,0;-2.5,2.5981,0;7,-1,0;7,1,0;6,0,0;-2,1.7321,0;7,0,0;0,-.5,0;0,.5,0;-1.933,-.616,0;-1.067,-1.116,0;5,.5,0;5,-.5,0;-1.933,.616,0;-1.067,1.116,0;1,-.5,0;4,.5,0;2,.5,0;3,-.5,0;-2.25,-2.1651,0;.567,1.25,0;4.433,-1.25,0;1.567,-1.25,0;3.433,1.25,0;-1.134,-2.7321,0;-3.299,-1.4821,0;-1.134,2.7321,0;-3,2.5981,0;7.433,-1.25,0;6.567,1.25,0;

Duplicates DB02433_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02433_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02433_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02433_p0.sdf

Formula	C₉H₂₃NO₁₃P₂
MW	415.23
InChIKey	ATILYNKCRYHYEP-UCSXNXESNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-5.06
logP	-4.7128
PSA	268.53
MR	78.303
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-698.68031
PM7_Total_Energy_ev	-5797.75009
PM7_Electronic_Energy_ev	-43641.69299
PM7_Dipole_Debye	5.43338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.91
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	341.36
PM7_COSMO_Volue_cubic_ang	424.51
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	9.91
PM7_Energy_Gap_ev	9.432
PM7_Global_Hardness_ev	4.716
PM7_Global_Softness_ev	0.21204410517387617
PM7_Chemical_Potential_ev	-5.194
PM7_Electronigativity_ev	5.194
PM7_Back_Donation_Energy_ev	-1.179
PM7_Electrophilicity_ev	2.860224342663274
OPENEYE_Name	[2,2-dihydroxyethyl-[(2~{R},3~{R},4~{R},5~{R})-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexyl]amino]methylphosphonic acid
SMILES	C(C(C(C(C(COP(=O)(O)O)O)O)O)O)N(CC(O)O)CP(=O)(O)O
Canonical_SMILES	OC(CN(CP(=O)(O)O)C[C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O
InChI	1/C9H23NO13P2/c11-5(1-10(2-7(13)14)4-24(17,18)19)8(15)9(16)6(12)3-23-25(20,21)22/h5-9,11-16H,1-4H2,(H2,17,18,19)(H2,20,21,22)/f/h17-18,20-21H
InChI_3D	1S/C9H23NO13P2/c11-5(1-10(2-7(13)14)4-24(17,18)19)8(15)9(16)6(12)3-23-25(20,21)22/h5-9,11-16H,1-4H2,(H2,17,18,19)(H2,20,21,22)/t5-,6-,8-,9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,9,7,8,10,13,14,17,18,15,16,11,19,20,12,21,22,23,24,25/E:(13,14)(17,18,19)(20,21,22)/F:1,2,3,4,5,6,9,7,8,10,13,14,17,18,15,16,19,20,11,21,22,12,23,24,25/E:(13,14)(17,18)(20,21)/rA:48cCCCCCCCCCNOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;s6s7;s2;s1s2s4;;;s5;s6;s7;s8;s9;s9;;;;;s3;s4d11s19s20;d12s21s22s23;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;-1.5,-.866,0;5,0,0;-1.5,.866,0;1,0,0;4,0,0;2,0,0;3,0,0;-2,-1.7321,0;-1,0,0;-2.866,1.2321,0;8,0,0;1,1,0;4,-1,0;2,-1,0;3,1,0;-1.134,-2.2321,0;-2.866,-1.2321,0;-1.134,2.2321,0;-2.5,2.5981,0;7,-1,0;7,1,0;6,0,0;-2,1.7321,0;7,0,0;0,-.5,0;0,.5,0;-1.933,-.616,0;-1.067,-1.116,0;5,.5,0;5,-.5,0;-1.933,.616,0;-1.067,1.116,0;1,-.5,0;4,.5,0;2,.5,0;3,-.5,0;-2.25,-2.1651,0;.567,1.25,0;4.433,-1.25,0;1.567,-1.25,0;3.433,1.25,0;-1.134,-2.7321,0;-3.299,-1.4821,0;-1.134,2.7321,0;-3,2.5981,0;7.433,-1.25,0;6.567,1.25,0;
Duplicates	DB02433_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02433_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02433_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02433_p0.sdf