CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178582 (94703)

Formula C₁₄H₁₁NO₂

MW 225.25

InChIKey LZXXHWWSVRIDGR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.1077

PSA 42.09

MR 67.0842

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.14861

PM7_Total_Energy_ev -2644.37838

PM7_Electronic_Energy_ev -16155.06545

PM7_Dipole_Debye 2.78137

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 250.81

PM7_COSMO_Volue_cubic_ang 262.75

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -4.664

PM7_Electronigativity_ev 4.664

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 2.6782684067963554

OPENEYE_Name methyl 9~{H}-carbazole-3-carboxylate

SMILES c1ccc2c(c1)c3cc(ccc3[nH]2)C(=O)OC

Canonical_SMILES COC(=O)c1ccc2c(c1)c1ccccc1[nH]2

InChI 1/C14H11NO2/c1-17-14(16)9-6-7-13-11(8-9)10-4-2-3-5-12(10)15-13/h2-8,15H,1H3

InChI_3D 1S/C14H11NO2/c1-17-14(16)9-6-7-13-11(8-9)10-4-2-3-5-12(10)15-13/h2-8,15H,1H3

AuxInfo 1/0/N:14,1,2,3,5,4,6,7,10,8,9,11,12,13,15,16,17/rA:28nCCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7s8;s4d7;d5s8;s6d9;s10;;s11s12;d13;s13s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;.6786,.7423,0;4.2719,.7349,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;5.7818,-2.2976,0;7.0796,-1.1505,0;2.4666,1.122,0;5.464,-3.2457,0;6.7618,-2.0987,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;.527,1.2188,0;4.4295,1.2094,0;3.4721,-1.6603,0;7.5537,-1.3094,0;6.6055,-.9916,0;7.2385,-.6765,0;2.4659,1.622,0;

Duplicates ChEBI178582

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178582.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178582.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178582.sdf

Formula	C₁₄H₁₁NO₂
MW	225.25
InChIKey	LZXXHWWSVRIDGR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.1077
PSA	42.09
MR	67.0842
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.14861
PM7_Total_Energy_ev	-2644.37838
PM7_Electronic_Energy_ev	-16155.06545
PM7_Dipole_Debye	2.78137
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	250.81
PM7_COSMO_Volue_cubic_ang	262.75
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-4.664
PM7_Electronigativity_ev	4.664
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	2.6782684067963554
OPENEYE_Name	methyl 9~{H}-carbazole-3-carboxylate
SMILES	c1ccc2c(c1)c3cc(ccc3[nH]2)C(=O)OC
Canonical_SMILES	COC(=O)c1ccc2c(c1)c1ccccc1[nH]2
InChI	1/C14H11NO2/c1-17-14(16)9-6-7-13-11(8-9)10-4-2-3-5-12(10)15-13/h2-8,15H,1H3
InChI_3D	1S/C14H11NO2/c1-17-14(16)9-6-7-13-11(8-9)10-4-2-3-5-12(10)15-13/h2-8,15H,1H3
AuxInfo	1/0/N:14,1,2,3,5,4,6,7,10,8,9,11,12,13,15,16,17/rA:28nCCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7s8;s4d7;d5s8;s6d9;s10;;s11s12;d13;s13s14;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;/rC:.3065,-.9587,0;;1.2916,-1.175,0;4.9434,-.0258,0;.6786,.7423,0;4.2719,.7349,0;3.631,-1.1862,0;1.9631,-.4291,0;2.9631,-.4326,0;4.6229,-.9863,0;1.6566,.5296,0;3.2835,.528,0;5.7818,-2.2976,0;7.0796,-1.1505,0;2.4666,1.122,0;5.464,-3.2457,0;6.7618,-2.0987,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;5.4334,.0738,0;.527,1.2188,0;4.4295,1.2094,0;3.4721,-1.6603,0;7.5537,-1.3094,0;6.6055,-.9916,0;7.2385,-.6765,0;2.4659,1.622,0;
Duplicates	ChEBI178582
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178582.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178582.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178582.sdf