CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186866_t0 (101353)

Formula C₁₄H₁₂N₂O₂

MW 240.26

InChIKey BPKFPCLKVKNLEE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 4.2063

PSA 65.45

MR 72.8192

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.31298

PM7_Total_Energy_ev -2841.39572

PM7_Electronic_Energy_ev -18146.87532

PM7_Dipole_Debye 5.8886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -1.4

PM7_COSMO_Area_square_ang 257.37

PM7_COSMO_Volue_cubic_ang 279.15

PM7_Electron_Affinity_ev 1.4

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 7.47

PM7_Global_Hardness_ev 3.735

PM7_Global_Softness_ev 0.2677376171352075

PM7_Chemical_Potential_ev -5.135

PM7_Electronigativity_ev 5.135

PM7_Back_Donation_Energy_ev -0.93375

PM7_Electrophilicity_ev 3.529882864792503

OPENEYE_Name 5-ethyl-2-nitro-9~{H}-carbazole

SMILES c1cc(c2c3ccc(cc3[nH]c2c1)[N+](=O)[O-])CC

Canonical_SMILES CCc1cccc2c1c1ccc(cc1[nH]2)[N](=O)O

InChI 1/C14H12N2O2/c1-2-9-4-3-5-12-14(9)11-7-6-10(16(17)18)8-13(11)15-12/h3-8,15H,2H2,1H3

InChI_3D 1S/C14H13N2O2/c1-2-9-4-3-5-12-14(9)11-7-6-10(16(17)18)8-13(11)15-12/h3-8,15H,2H2,1H3,(H,17,18)

AuxInfo 1/0/N:13,14,1,3,4,5,2,6,9,12,7,10,11,8,15,16,17,18/E:(17,18)/CRV:16.5/rA:30nCCCCCCCCCCCCCCNN+O-OHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s7;s3d8;d4s8;s6d7;s5d6;;s9s13;s10s11;s12;s16;d16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;/rC:;3.631,-1.1862,0;.3065,-.9587,0;.6786,.7423,0;4.6229,-.9863,0;4.2719,.7349,0;2.9631,-.4326,0;1.9631,-.4291,0;1.2916,-1.175,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;1.9033,-3.0791,0;1.5975,-2.1271,0;2.4666,1.122,0;5.9234,.1734,0;6.2408,1.1217,0;6.5859,-.5756,0;-.4884,.107,0;3.4721,-1.6603,0;-.0302,-1.3284,0;.527,1.2188,0;4.954,-1.3609,0;4.4295,1.2094,0;2.3794,-2.9262,0;1.4273,-3.2321,0;2.0563,-3.5552,0;2.0735,-1.9741,0;1.1214,-2.28,0;2.4659,1.622,0;

Duplicates ChEBI186866_t0;ChEBI186866_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186866_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186866_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186866_t0.sdf

Formula	C₁₄H₁₂N₂O₂
MW	240.26
InChIKey	BPKFPCLKVKNLEE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	4.2063
PSA	65.45
MR	72.8192
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.31298
PM7_Total_Energy_ev	-2841.39572
PM7_Electronic_Energy_ev	-18146.87532
PM7_Dipole_Debye	5.8886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-1.4
PM7_COSMO_Area_square_ang	257.37
PM7_COSMO_Volue_cubic_ang	279.15
PM7_Electron_Affinity_ev	1.4
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	7.47
PM7_Global_Hardness_ev	3.735
PM7_Global_Softness_ev	0.2677376171352075
PM7_Chemical_Potential_ev	-5.135
PM7_Electronigativity_ev	5.135
PM7_Back_Donation_Energy_ev	-0.93375
PM7_Electrophilicity_ev	3.529882864792503
OPENEYE_Name	5-ethyl-2-nitro-9~{H}-carbazole
SMILES	c1cc(c2c3ccc(cc3[nH]c2c1)[N+](=O)[O-])CC
Canonical_SMILES	CCc1cccc2c1c1ccc(cc1[nH]2)[N](=O)O
InChI	1/C14H12N2O2/c1-2-9-4-3-5-12-14(9)11-7-6-10(16(17)18)8-13(11)15-12/h3-8,15H,2H2,1H3
InChI_3D	1S/C14H13N2O2/c1-2-9-4-3-5-12-14(9)11-7-6-10(16(17)18)8-13(11)15-12/h3-8,15H,2H2,1H3,(H,17,18)
AuxInfo	1/0/N:13,14,1,3,4,5,2,6,9,12,7,10,11,8,15,16,17,18/E:(17,18)/CRV:16.5/rA:30nCCCCCCCCCCCCCCNN+O-OHHHHHHHHHHHH/rB:;d1;s1;d2;;s2;s7;s3d8;d4s8;s6d7;s5d6;;s9s13;s10s11;s12;s16;d16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;/rC:;3.631,-1.1862,0;.3065,-.9587,0;.6786,.7423,0;4.6229,-.9863,0;4.2719,.7349,0;2.9631,-.4326,0;1.9631,-.4291,0;1.2916,-1.175,0;1.6566,.5296,0;3.2835,.528,0;4.9434,-.0258,0;1.9033,-3.0791,0;1.5975,-2.1271,0;2.4666,1.122,0;5.9234,.1734,0;6.2408,1.1217,0;6.5859,-.5756,0;-.4884,.107,0;3.4721,-1.6603,0;-.0302,-1.3284,0;.527,1.2188,0;4.954,-1.3609,0;4.4295,1.2094,0;2.3794,-2.9262,0;1.4273,-3.2321,0;2.0563,-3.5552,0;2.0735,-1.9741,0;1.1214,-2.28,0;2.4659,1.622,0;
Duplicates	ChEBI186866_t0;ChEBI186866_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186866_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186866_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186866_t0.sdf