CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1224_t0 (297)

Formula C₁₃H₉NO₂

MW 211.22

InChIKey XFOHWECQTFIEIX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 3.5806

PSA 49.66

MR 62.1305

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.63371

PM7_Total_Energy_ev -2491.70476

PM7_Electronic_Energy_ev -14487.15202

PM7_Dipole_Debye 5.8833

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.538

PM7_LUMO_Energy_ev -1.526

PM7_COSMO_Area_square_ang 229.41

PM7_COSMO_Volue_cubic_ang 241.25

PM7_Electron_Affinity_ev 1.526

PM7_Ionization_Energy_ev 9.538

PM7_Energy_Gap_ev 8.012

PM7_Global_Hardness_ev 4.006

PM7_Global_Softness_ev 0.24962556165751373

PM7_Chemical_Potential_ev -5.532

PM7_Electronigativity_ev 5.532

PM7_Back_Donation_Energy_ev -1.0015

PM7_Electrophilicity_ev 3.819648527209186

OPENEYE_Name 2-nitro-9~{H}-fluorene

SMILES c1ccc2c(c1)-c3ccc(cc3C2)[N+](=O)[O-]

Canonical_SMILES O[N](=O)c1ccc2c(c1)Cc1c2cccc1

InChI 1/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2

InChI_3D 1S/C13H10NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2,(H,15,16)

AuxInfo 1/0/N:2,1,5,3,6,4,13,7,10,11,12,8,9,14,15,16/E:(15,16)/CRV:14.5/rA:25nCCCCCCCCCCCCCN+O-OHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4s8;d5s8;s7d9;s6d7;s10s11;s12;s14;d14;s1;s2;s3;s4;s5;s6;s7;s13;s13;/rC:.3065,-.9587,0;;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.6229,-.9863,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;2.4666,1.122,0;5.9234,.1734,0;6.2408,1.1217,0;6.5859,-.5756,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.954,-1.3609,0;4.4295,1.2094,0;2.1313,1.4929,0;2.8009,1.4938,0;

Duplicates ChEBI1224_t0;ChEBI1224_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1224_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1224_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1224_t0.sdf

Formula	C₁₃H₉NO₂
MW	211.22
InChIKey	XFOHWECQTFIEIX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	3.5806
PSA	49.66
MR	62.1305
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.63371
PM7_Total_Energy_ev	-2491.70476
PM7_Electronic_Energy_ev	-14487.15202
PM7_Dipole_Debye	5.8833
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.538
PM7_LUMO_Energy_ev	-1.526
PM7_COSMO_Area_square_ang	229.41
PM7_COSMO_Volue_cubic_ang	241.25
PM7_Electron_Affinity_ev	1.526
PM7_Ionization_Energy_ev	9.538
PM7_Energy_Gap_ev	8.012
PM7_Global_Hardness_ev	4.006
PM7_Global_Softness_ev	0.24962556165751373
PM7_Chemical_Potential_ev	-5.532
PM7_Electronigativity_ev	5.532
PM7_Back_Donation_Energy_ev	-1.0015
PM7_Electrophilicity_ev	3.819648527209186
OPENEYE_Name	2-nitro-9~{H}-fluorene
SMILES	c1ccc2c(c1)-c3ccc(cc3C2)[N+](=O)[O-]
Canonical_SMILES	O[N](=O)c1ccc2c(c1)Cc1c2cccc1
InChI	1/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2
InChI_3D	1S/C13H10NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2,(H,15,16)
AuxInfo	1/0/N:2,1,5,3,6,4,13,7,10,11,12,8,9,14,15,16/E:(15,16)/CRV:14.5/rA:25nCCCCCCCCCCCCCN+O-OHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4s8;d5s8;s7d9;s6d7;s10s11;s12;s14;d14;s1;s2;s3;s4;s5;s6;s7;s13;s13;/rC:.3065,-.9587,0;;1.2916,-1.175,0;3.631,-1.1862,0;.6786,.7423,0;4.6229,-.9863,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;2.4666,1.122,0;5.9234,.1734,0;6.2408,1.1217,0;6.5859,-.5756,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;3.4721,-1.6603,0;.527,1.2188,0;4.954,-1.3609,0;4.4295,1.2094,0;2.1313,1.4929,0;2.8009,1.4938,0;
Duplicates	ChEBI1224_t0;ChEBI1224_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1224_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1224_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1224_t0.sdf