CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07722_t0 (7196)

Formula C₉H₁₁NO₄

MW 197.19

InChIKey XHRNQMMJGWBTBU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 1.7706

PSA 79.12

MR 50.9513

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.00949

PM7_Total_Energy_ev -2618.01851

PM7_Electronic_Energy_ev -13513.85968

PM7_Dipole_Debye 6.19635

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.947

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 229.03

PM7_COSMO_Volue_cubic_ang 227.34

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 9.947

PM7_Energy_Gap_ev 8.79

PM7_Global_Hardness_ev 4.395

PM7_Global_Softness_ev 0.22753128555176336

PM7_Chemical_Potential_ev -5.552

PM7_Electronigativity_ev 5.552

PM7_Back_Donation_Energy_ev -1.09875

PM7_Electrophilicity_ev 3.5067922639362914

OPENEYE_Name 3-(4-nitrophenoxy)propan-1-ol

SMILES c1cc(ccc1[N+](=O)[O-])OCCCO

Canonical_SMILES OCCCOc1ccc(cc1)[N](=O)O

InChI 1/C9H11NO4/c11-6-1-7-14-9-4-2-8(3-5-9)10(12)13/h2-5,11H,1,6-7H2

InChI_3D 1S/C9H12NO4/c11-6-1-7-14-9-4-2-8(3-5-9)10(12)13/h2-5,11H,1,6-7H2,(H,12,13)

AuxInfo 1/0/N:7,1,2,3,4,8,9,5,6,10,13,11,12,14/E:(2,3)(4,5)(12,13)/CRV:10.5/rA:25nCCCCCCCCCN+O-OOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s5;s10;d10;s8;s6s9;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,4.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;-3.4641,5.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-3.8971,4.7604,0;

Duplicates DB07722_t0;DB07722_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07722_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07722_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07722_t0.sdf

Formula	C₉H₁₁NO₄
MW	197.19
InChIKey	XHRNQMMJGWBTBU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	1.7706
PSA	79.12
MR	50.9513
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.00949
PM7_Total_Energy_ev	-2618.01851
PM7_Electronic_Energy_ev	-13513.85968
PM7_Dipole_Debye	6.19635
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.947
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	229.03
PM7_COSMO_Volue_cubic_ang	227.34
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	9.947
PM7_Energy_Gap_ev	8.79
PM7_Global_Hardness_ev	4.395
PM7_Global_Softness_ev	0.22753128555176336
PM7_Chemical_Potential_ev	-5.552
PM7_Electronigativity_ev	5.552
PM7_Back_Donation_Energy_ev	-1.09875
PM7_Electrophilicity_ev	3.5067922639362914
OPENEYE_Name	3-(4-nitrophenoxy)propan-1-ol
SMILES	c1cc(ccc1[N+](=O)[O-])OCCCO
Canonical_SMILES	OCCCOc1ccc(cc1)[N](=O)O
InChI	1/C9H11NO4/c11-6-1-7-14-9-4-2-8(3-5-9)10(12)13/h2-5,11H,1,6-7H2
InChI_3D	1S/C9H12NO4/c11-6-1-7-14-9-4-2-8(3-5-9)10(12)13/h2-5,11H,1,6-7H2,(H,12,13)
AuxInfo	1/0/N:7,1,2,3,4,8,9,5,6,10,13,11,12,14/E:(2,3)(4,5)(12,13)/CRV:10.5/rA:25nCCCCCCCCCN+O-OOOHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s5;s10;d10;s8;s6s9;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,4.0104,0;-2.5981,4.5104,0;-.866,3.5104,0;0,-1,0;.866,-1.5,0;-.866,-1.5,0;-3.4641,5.0104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-3.8971,4.7604,0;
Duplicates	DB07722_t0;DB07722_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07722_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07722_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07722_t0.sdf