CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48385_t0 (13963)

Formula C₈H₇NO₅

MW 197.15

InChIKey ZEHYRTJBFMZHCY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.54

logP 1.5361

PSA 96.19

MR 47.586

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.8273

PM7_Total_Energy_ev -2735.90609

PM7_Electronic_Energy_ev -14056.85602

PM7_Dipole_Debye 1.53328

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.6

PM7_LUMO_Energy_ev -1.767

PM7_COSMO_Area_square_ang 203.53

PM7_COSMO_Volue_cubic_ang 205.99

PM7_Electron_Affinity_ev 1.767

PM7_Ionization_Energy_ev 9.6

PM7_Energy_Gap_ev 7.833

PM7_Global_Hardness_ev 3.9165

PM7_Global_Softness_ev 0.25533001404315075

PM7_Chemical_Potential_ev -5.6835

PM7_Electronigativity_ev 5.6835

PM7_Back_Donation_Energy_ev -0.979125

PM7_Electrophilicity_ev 4.1238570471083875

OPENEYE_Name 4-hydroxy-3-methoxy-5-nitro-benzaldehyde

SMILES c1c(cc(c(c1[N+](=O)[O-])O)OC)C=O

Canonical_SMILES O=Cc1cc(OC)c(c(c1)[N](=O)O)O

InChI 1/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3

InChI_3D 1S/C8H8NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3,(H,12,13)

AuxInfo 1/0/N:8,1,2,7,3,4,5,6,9,11,13,10,12,14/E:(12,13)/CRV:9.5/rA:21nCCCCCCCCN+O-OOOOHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s4;s9;d7;d9;s6;s5s8;s1;s2;s7;s8;s8;s8;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.7379,3.0001,0;-1.735,2.0001,0;-2.5995,1.4976,0;-.866,-1.5,0;-1.7379,3.0001,0;0,3.0104,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;.433,-1.25,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.433,3.2604,0;

Duplicates ChEBI48385_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48385_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48385_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48385_t0.sdf

Formula	C₈H₇NO₅
MW	197.15
InChIKey	ZEHYRTJBFMZHCY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.54
logP	1.5361
PSA	96.19
MR	47.586
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.8273
PM7_Total_Energy_ev	-2735.90609
PM7_Electronic_Energy_ev	-14056.85602
PM7_Dipole_Debye	1.53328
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.6
PM7_LUMO_Energy_ev	-1.767
PM7_COSMO_Area_square_ang	203.53
PM7_COSMO_Volue_cubic_ang	205.99
PM7_Electron_Affinity_ev	1.767
PM7_Ionization_Energy_ev	9.6
PM7_Energy_Gap_ev	7.833
PM7_Global_Hardness_ev	3.9165
PM7_Global_Softness_ev	0.25533001404315075
PM7_Chemical_Potential_ev	-5.6835
PM7_Electronigativity_ev	5.6835
PM7_Back_Donation_Energy_ev	-0.979125
PM7_Electrophilicity_ev	4.1238570471083875
OPENEYE_Name	4-hydroxy-3-methoxy-5-nitro-benzaldehyde
SMILES	c1c(cc(c(c1[N+](=O)[O-])O)OC)C=O
Canonical_SMILES	O=Cc1cc(OC)c(c(c1)[N](=O)O)O
InChI	1/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3
InChI_3D	1S/C8H8NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3,(H,12,13)
AuxInfo	1/0/N:8,1,2,7,3,4,5,6,9,11,13,10,12,14/E:(12,13)/CRV:9.5/rA:21nCCCCCCCCN+O-OOOOHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s4;s9;d7;d9;s6;s5s8;s1;s2;s7;s8;s8;s8;s13;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;1.7379,3.0001,0;-1.735,2.0001,0;-2.5995,1.4976,0;-.866,-1.5,0;-1.7379,3.0001,0;0,3.0104,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;.433,-1.25,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.433,3.2604,0;
Duplicates	ChEBI48385_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48385_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48385_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48385_t0.sdf