CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01868_p0_t0 (2102)

Formula C₁₁H₂₁N₃O₇P

MW 338.28

InChIKey DREJXTKPUGMERN-QPMWEZQSNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.52

logP 1.0957

PSA 195.84

MR 80.9709

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -383.08689

PM7_Total_Energy_ev -4440.26006

PM7_Electronic_Energy_ev -30795.60019

PM7_Dipole_Debye 11.49781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.311

PM7_LUMO_Energy_ev 3.031

PM7_COSMO_Area_square_ang 332.55

PM7_COSMO_Volue_cubic_ang 382.78

PM7_Electron_Affinity_ev -3.031

PM7_Ionization_Energy_ev 4.311

PM7_Energy_Gap_ev 7.342

PM7_Global_Hardness_ev 3.671

PM7_Global_Softness_ev 0.27240533914464726

PM7_Chemical_Potential_ev -0.64

PM7_Electronigativity_ev 0.64

PM7_Back_Donation_Energy_ev -0.91775

PM7_Electrophilicity_ev 0.05578861345682375

OPENEYE_Name (1~{Z},6~{S})-6-[(~{Z})-(2-amino-1-hydroxy-ethylidene)amino]-7-hydroxy-7-oxo-~{N}-[(1~{S})-1-phosphonoethyl]heptanimidate

SMILES C(=NC(C)P(=O)(O)O)(CCCCC(C(=O)O)N=C(CN)O)[O-]

Canonical_SMILES NC/C(=N/[C@H](C(=O)O)CCCC/C(=N/[C@@H](P(=O)(O)O)C)/O)/O

InChI 1/C11H22N3O7P/c1-7(22(19,20)21)13-9(15)5-3-2-4-8(11(17)18)14-10(16)6-12/h7-8H,2-6,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)(H2,19,20,21)/p-1/fC11H21N3O7P/h16-17,19-20H/q-1

InChI_3D 1S/C11H22N3O7P/c1-7(22(19,20)21)13-9(15)5-3-2-4-8(11(17)18)14-10(16)6-12/h7-8H,2-6,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)(H2,19,20,21)/t7-,8-/m0/s1

AuxInfo 1/1/N:4,8,7,9,5,6,11,10,1,2,3,14,12,13,15,18,16,19,17,20,21,22/E:(17,18)(19,20,21)/F:4,8,7,9,5,6,11,10,1,2,3,14,12,13,15,18,19,16,20,21,17,22/E:(19,20)/rA:43cCCCCCCCCCCCNNNO-OOOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s7;s8;s3s9;s4;w1s11;w2s10;s6;s1;d3;;s2;s3;;;s11d17s20s21;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s18;s19;s20;s21;/rC:;-2.866,-4.6962,0;-3.7321,-2.4641,0;.866,1.2321,0;-.5,-.866,0;-3.366,-5.5622,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.866,-2.9641,0;0,1.7321,0;-.5,.866,0;-3.366,-3.8301,0;-3.866,-6.4282,0;1,0,0;-4.5981,-2.9641,0;-1.366,1.366,0;-1.866,-4.6962,0;-3.7321,-1.4641,0;-.366,3.0981,0;-1.7321,2.7321,0;-.866,2.2321,0;1.116,1.6651,0;.616,.799,0;1.299,.9821,0;-.067,-1.116,0;-.933,-.616,0;-3.799,-5.3122,0;-2.933,-5.8122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-2.616,-2.5311,0;.25,2.1651,0;-4.366,-6.4282,0;-3.616,-6.8612,0;-1.616,-5.1292,0;-4.1651,-1.2141,0;-.616,3.5311,0;-2.1651,2.4821,0;

Duplicates DB01868_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01868_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01868_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01868_p0_t0.sdf

Formula	C₁₁H₂₁N₃O₇P
MW	338.28
InChIKey	DREJXTKPUGMERN-QPMWEZQSNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.52
logP	1.0957
PSA	195.84
MR	80.9709
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-383.08689
PM7_Total_Energy_ev	-4440.26006
PM7_Electronic_Energy_ev	-30795.60019
PM7_Dipole_Debye	11.49781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.311
PM7_LUMO_Energy_ev	3.031
PM7_COSMO_Area_square_ang	332.55
PM7_COSMO_Volue_cubic_ang	382.78
PM7_Electron_Affinity_ev	-3.031
PM7_Ionization_Energy_ev	4.311
PM7_Energy_Gap_ev	7.342
PM7_Global_Hardness_ev	3.671
PM7_Global_Softness_ev	0.27240533914464726
PM7_Chemical_Potential_ev	-0.64
PM7_Electronigativity_ev	0.64
PM7_Back_Donation_Energy_ev	-0.91775
PM7_Electrophilicity_ev	0.05578861345682375
OPENEYE_Name	(1~{Z},6~{S})-6-[(~{Z})-(2-amino-1-hydroxy-ethylidene)amino]-7-hydroxy-7-oxo-~{N}-[(1~{S})-1-phosphonoethyl]heptanimidate
SMILES	C(=NC(C)P(=O)(O)O)(CCCCC(C(=O)O)N=C(CN)O)[O-]
Canonical_SMILES	NC/C(=N/[C@H](C(=O)O)CCCC/C(=N/[C@@H](P(=O)(O)O)C)/O)/O
InChI	1/C11H22N3O7P/c1-7(22(19,20)21)13-9(15)5-3-2-4-8(11(17)18)14-10(16)6-12/h7-8H,2-6,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)(H2,19,20,21)/p-1/fC11H21N3O7P/h16-17,19-20H/q-1
InChI_3D	1S/C11H22N3O7P/c1-7(22(19,20)21)13-9(15)5-3-2-4-8(11(17)18)14-10(16)6-12/h7-8H,2-6,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)(H2,19,20,21)/t7-,8-/m0/s1
AuxInfo	1/1/N:4,8,7,9,5,6,11,10,1,2,3,14,12,13,15,18,16,19,17,20,21,22/E:(17,18)(19,20,21)/F:4,8,7,9,5,6,11,10,1,2,3,14,12,13,15,18,19,16,20,21,17,22/E:(19,20)/rA:43cCCCCCCCCCCCNNNO-OOOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s7;s8;s3s9;s4;w1s11;w2s10;s6;s1;d3;;s2;s3;;;s11d17s20s21;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s14;s14;s18;s19;s20;s21;/rC:;-2.866,-4.6962,0;-3.7321,-2.4641,0;.866,1.2321,0;-.5,-.866,0;-3.366,-5.5622,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.866,-2.9641,0;0,1.7321,0;-.5,.866,0;-3.366,-3.8301,0;-3.866,-6.4282,0;1,0,0;-4.5981,-2.9641,0;-1.366,1.366,0;-1.866,-4.6962,0;-3.7321,-1.4641,0;-.366,3.0981,0;-1.7321,2.7321,0;-.866,2.2321,0;1.116,1.6651,0;.616,.799,0;1.299,.9821,0;-.067,-1.116,0;-.933,-.616,0;-3.799,-5.3122,0;-2.933,-5.8122,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-2.25,-3.8971,0;-2.616,-2.5311,0;.25,2.1651,0;-4.366,-6.4282,0;-3.616,-6.8612,0;-1.616,-5.1292,0;-4.1651,-1.2141,0;-.616,3.5311,0;-2.1651,2.4821,0;
Duplicates	DB01868_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01868_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01868_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01868_p0_t0.sdf