CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08412_t0 (8012)

Formula C₁₆H₂₃N₂O₈P

MW 402.34

InChIKey WYHHVZLGTMCKOR-GDFCHNMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0

logP 3.5059

PSA 172.4

MR 98.0373

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -330.17471

PM7_Total_Energy_ev -5186.92093

PM7_Electronic_Energy_ev -40832.8713

PM7_Dipole_Debye 7.48374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.821

PM7_LUMO_Energy_ev -1.213

PM7_COSMO_Area_square_ang 359.17

PM7_COSMO_Volue_cubic_ang 474.19

PM7_Electron_Affinity_ev 1.213

PM7_Ionization_Energy_ev 9.821

PM7_Energy_Gap_ev 8.608

PM7_Global_Hardness_ev 4.304

PM7_Global_Softness_ev 0.23234200743494424

PM7_Chemical_Potential_ev -5.517

PM7_Electronigativity_ev 5.517

PM7_Back_Donation_Energy_ev -1.076

PM7_Electrophilicity_ev 3.535930413568773

OPENEYE_Name 6-[4-[hydroxy-(4-nitrophenoxy)phosphoryl]butanoylamino]hexanoic acid

SMILES c1cc(ccc1[N+](=O)[O-])OP(=O)(CCCC(=O)NCCCCCC(=O)O)O

Canonical_SMILES O=C(NCCCCCC(=O)O)CCC[P@](=O)(Oc1ccc(cc1)[N](=O)O)O

InChI 1/C16H23N2O8P/c19-15(17-11-3-1-2-6-16(20)21)5-4-12-27(24,25)26-14-9-7-13(8-10-14)18(22)23/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)(H,24,25)/f/h17,20,24H

InChI_3D 1S/C16H24N2O8P/c19-15(17-11-3-1-2-6-16(20)21)5-4-12-27(24,25)26-14-9-7-13(8-10-14)18(22)23/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)

AuxInfo 1/1/N:13,12,14,11,9,10,1,2,3,4,15,16,5,6,7,8,17,18,20,21,24,19,22,23,25,26,27/E:(7,8)(9,10)(20,21)(22,23)(24,25)/F:13,12,14,11,9,10,1,2,3,4,15,16,5,6,7,8,17,18,20,24,21,19,22,25,23,26,27/E:(7,8)(9,10)(22,23)/CRV:18.5/rA:50cCCCCCCCCCCCCCCCCNN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s9;s10;s12;s13;s14;s11;s7s15;s5;s18;d7;d8;d18;;s8;;s6;s16d23s25s26;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s24;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.3301,6.2604,0;-10.3923,8.7604,0;-3.4641,5.7604,0;-9.5263,8.2604,0;-2.5981,5.2604,0;-8.6603,7.7604,0;-7.7942,7.2604,0;-6.9282,6.7604,0;-6.0622,6.2604,0;-1.7321,4.7604,0;-5.1962,5.7604,0;0,-1,0;.866,-1.5,0;-4.3301,7.2604,0;-10.3923,9.7604,0;-.866,-1.5,0;-1.366,3.3944,0;-11.2583,8.2604,0;-.366,5.1264,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-9.2763,8.6934,0;-9.7763,7.8274,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-8.4103,8.1934,0;-8.9103,7.3274,0;-7.5442,7.6934,0;-8.0442,6.8274,0;-6.6782,7.1934,0;-7.1782,6.3274,0;-5.8122,6.6934,0;-6.3122,5.8274,0;-1.4821,5.1934,0;-1.9821,4.3274,0;-5.1962,5.2604,0;-11.6913,8.5104,0;.134,5.1264,0;

Duplicates DB08412_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08412_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08412_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08412_t0.sdf

Formula	C₁₆H₂₃N₂O₈P
MW	402.34
InChIKey	WYHHVZLGTMCKOR-GDFCHNMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0
logP	3.5059
PSA	172.4
MR	98.0373
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-330.17471
PM7_Total_Energy_ev	-5186.92093
PM7_Electronic_Energy_ev	-40832.8713
PM7_Dipole_Debye	7.48374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.821
PM7_LUMO_Energy_ev	-1.213
PM7_COSMO_Area_square_ang	359.17
PM7_COSMO_Volue_cubic_ang	474.19
PM7_Electron_Affinity_ev	1.213
PM7_Ionization_Energy_ev	9.821
PM7_Energy_Gap_ev	8.608
PM7_Global_Hardness_ev	4.304
PM7_Global_Softness_ev	0.23234200743494424
PM7_Chemical_Potential_ev	-5.517
PM7_Electronigativity_ev	5.517
PM7_Back_Donation_Energy_ev	-1.076
PM7_Electrophilicity_ev	3.535930413568773
OPENEYE_Name	6-[4-[hydroxy-(4-nitrophenoxy)phosphoryl]butanoylamino]hexanoic acid
SMILES	c1cc(ccc1[N+](=O)[O-])OP(=O)(CCCC(=O)NCCCCCC(=O)O)O
Canonical_SMILES	O=C(NCCCCCC(=O)O)CCC[P@](=O)(Oc1ccc(cc1)[N](=O)O)O
InChI	1/C16H23N2O8P/c19-15(17-11-3-1-2-6-16(20)21)5-4-12-27(24,25)26-14-9-7-13(8-10-14)18(22)23/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)(H,24,25)/f/h17,20,24H
InChI_3D	1S/C16H24N2O8P/c19-15(17-11-3-1-2-6-16(20)21)5-4-12-27(24,25)26-14-9-7-13(8-10-14)18(22)23/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)
AuxInfo	1/1/N:13,12,14,11,9,10,1,2,3,4,15,16,5,6,7,8,17,18,20,21,24,19,22,23,25,26,27/E:(7,8)(9,10)(20,21)(22,23)(24,25)/F:13,12,14,11,9,10,1,2,3,4,15,16,5,6,7,8,17,18,20,24,21,19,22,25,23,26,27/E:(7,8)(9,10)(22,23)/CRV:18.5/rA:50cCCCCCCCCCCCCCCCCNN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s9;s10;s12;s13;s14;s11;s7s15;s5;s18;d7;d8;d18;;s8;;s6;s16d23s25s26;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s24;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.3301,6.2604,0;-10.3923,8.7604,0;-3.4641,5.7604,0;-9.5263,8.2604,0;-2.5981,5.2604,0;-8.6603,7.7604,0;-7.7942,7.2604,0;-6.9282,6.7604,0;-6.0622,6.2604,0;-1.7321,4.7604,0;-5.1962,5.7604,0;0,-1,0;.866,-1.5,0;-4.3301,7.2604,0;-10.3923,9.7604,0;-.866,-1.5,0;-1.366,3.3944,0;-11.2583,8.2604,0;-.366,5.1264,0;0,3.7604,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2141,6.1934,0;-3.7141,5.3274,0;-9.2763,8.6934,0;-9.7763,7.8274,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-8.4103,8.1934,0;-8.9103,7.3274,0;-7.5442,7.6934,0;-8.0442,6.8274,0;-6.6782,7.1934,0;-7.1782,6.3274,0;-5.8122,6.6934,0;-6.3122,5.8274,0;-1.4821,5.1934,0;-1.9821,4.3274,0;-5.1962,5.2604,0;-11.6913,8.5104,0;.134,5.1264,0;
Duplicates	DB08412_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08412_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08412_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08412_t0.sdf