CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34105_s0_t0 (10677)

Formula C₁₀H₇NO₃

MW 189.17

InChIKey GSAMVXYBVGOJMK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 3

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 2.4761

PSA 62.19

MR 50.4045

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.93919

PM7_Total_Energy_ev -2389.72238

PM7_Electronic_Energy_ev -12828.96436

PM7_Dipole_Debye 4.25626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.983

PM7_LUMO_Energy_ev -1.349

PM7_COSMO_Area_square_ang 199.97

PM7_COSMO_Volue_cubic_ang 208.25

PM7_Electron_Affinity_ev 1.349

PM7_Ionization_Energy_ev 9.983

PM7_Energy_Gap_ev 8.634

PM7_Global_Hardness_ev 4.317

PM7_Global_Softness_ev 0.23164234422052352

PM7_Chemical_Potential_ev -5.666

PM7_Electronigativity_ev 5.666

PM7_Back_Donation_Energy_ev -1.07925

PM7_Electrophilicity_ev 3.7182714848274263

OPENEYE_Name (1~{a}~{S},7~{b}~{R})-4-nitro-1~{a},7~{b}-dihydronaphtho[1,2-b]oxirene

SMILES c1cc2c(c(c1)[N+](=O)[O-])C=CC3C2O3

Canonical_SMILES O[N](=O)c1cccc2c1C=C[C@H]1[C@@H]2O1

InChI 1/C10H7NO3/c12-11(13)8-3-1-2-7-6(8)4-5-9-10(7)14-9/h1-5,9-10H

InChI_3D 1S/C10H8NO3/c12-11(13)8-3-1-2-7-6(8)4-5-9-10(7)14-9/h1-5,9-10H,(H,12,13)/t9-,10+/m0/s1

AuxInfo 1/0/N:1,2,3,7,8,4,5,6,10,9,11,12,13,14/E:(12,13)/CRV:11.5/rA:21cCCCCCCCCCCN+O-OOHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;d7;s5;s8s9;s6;s11;d11;s9s10;s1;s2;s3;s7;s8;s9;s10;/rC:.0051,1.0055,0;.8736,1.5066,0;;1.7368,-.0104,0;1.7426,.9967,0;.8635,-.5043,0;2.6012,-.5162,0;3.4769,-.0205,0;2.6129,1.4979,0;3.4782,.9874,0;.8566,-1.5043,0;1.7191,-2.0103,0;-.0129,-1.9983,0;3.4876,1.992,0;-.4272,1.2567,0;.8754,2.0066,0;-.4343,-.2478,0;2.5976,-1.0162,0;3.9087,-.2726,0;2.3652,1.9322,0;3.9782,.9847,0;

Duplicates ChEBI34105_s0_t0;ChEBI34105_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34105_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34105_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34105_s0_t0.sdf

Formula	C₁₀H₇NO₃
MW	189.17
InChIKey	GSAMVXYBVGOJMK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	3
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	2.4761
PSA	62.19
MR	50.4045
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.93919
PM7_Total_Energy_ev	-2389.72238
PM7_Electronic_Energy_ev	-12828.96436
PM7_Dipole_Debye	4.25626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.983
PM7_LUMO_Energy_ev	-1.349
PM7_COSMO_Area_square_ang	199.97
PM7_COSMO_Volue_cubic_ang	208.25
PM7_Electron_Affinity_ev	1.349
PM7_Ionization_Energy_ev	9.983
PM7_Energy_Gap_ev	8.634
PM7_Global_Hardness_ev	4.317
PM7_Global_Softness_ev	0.23164234422052352
PM7_Chemical_Potential_ev	-5.666
PM7_Electronigativity_ev	5.666
PM7_Back_Donation_Energy_ev	-1.07925
PM7_Electrophilicity_ev	3.7182714848274263
OPENEYE_Name	(1~{a}~{S},7~{b}~{R})-4-nitro-1~{a},7~{b}-dihydronaphtho[1,2-b]oxirene
SMILES	c1cc2c(c(c1)[N+](=O)[O-])C=CC3C2O3
Canonical_SMILES	O[N](=O)c1cccc2c1C=C[C@H]1[C@@H]2O1
InChI	1/C10H7NO3/c12-11(13)8-3-1-2-7-6(8)4-5-9-10(7)14-9/h1-5,9-10H
InChI_3D	1S/C10H8NO3/c12-11(13)8-3-1-2-7-6(8)4-5-9-10(7)14-9/h1-5,9-10H,(H,12,13)/t9-,10+/m0/s1
AuxInfo	1/0/N:1,2,3,7,8,4,5,6,10,9,11,12,13,14/E:(12,13)/CRV:11.5/rA:21cCCCCCCCCCCN+O-OOHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;d7;s5;s8s9;s6;s11;d11;s9s10;s1;s2;s3;s7;s8;s9;s10;/rC:.0051,1.0055,0;.8736,1.5066,0;;1.7368,-.0104,0;1.7426,.9967,0;.8635,-.5043,0;2.6012,-.5162,0;3.4769,-.0205,0;2.6129,1.4979,0;3.4782,.9874,0;.8566,-1.5043,0;1.7191,-2.0103,0;-.0129,-1.9983,0;3.4876,1.992,0;-.4272,1.2567,0;.8754,2.0066,0;-.4343,-.2478,0;2.5976,-1.0162,0;3.9087,-.2726,0;2.3652,1.9322,0;3.9782,.9847,0;
Duplicates	ChEBI34105_s0_t0;ChEBI34105_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34105_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34105_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34105_s0_t0.sdf