CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186498 (101022)

Formula C₁₉H₁₃NO₂

MW 287.32

InChIKey ADKWBMCELSRNFK-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 4.4819

PSA 42.23

MR 87.7403

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.67317

PM7_Total_Energy_ev -3285.10579

PM7_Electronic_Energy_ev -24249.64366

PM7_Dipole_Debye 2.28531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.352

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 291.56

PM7_COSMO_Volue_cubic_ang 337.56

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 8.352

PM7_Energy_Gap_ev 7.515

PM7_Global_Hardness_ev 3.7575

PM7_Global_Softness_ev 0.2661343978709248

PM7_Chemical_Potential_ev -4.5945

PM7_Electronigativity_ev 4.5945

PM7_Back_Donation_Energy_ev -0.939375

PM7_Electrophilicity_ev 2.808972754491018

OPENEYE_Name 2-carbazol-9-ylbenzoic acid

SMILES c1ccc2c(c1)c3ccccc3n2c4ccccc4C(=O)O

Canonical_SMILES OC(=O)c1ccccc1n1c2ccccc2c2c1cccc2

InChI 1/C19H13NO2/c21-19(22)15-9-3-6-12-18(15)20-16-10-4-1-7-13(16)14-8-2-5-11-17(14)20/h1-12H,(H,21,22)/f/h21H

InChI_3D 1S/C19H13NO2/c21-19(22)15-9-3-6-12-18(15)20-16-10-4-1-7-13(16)14-8-2-5-11-17(14)20/h1-12H,(H,21,22)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(21,22)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,21/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)/rA:35nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;s4;s5;s6;d7;d8s13;d9;d10s13;d11s14;d12s15;s15;s16s17s18;d19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;/rC:.3065,-.9587,0;4.6229,-.9863,0;2.4614,4.8824,0;;4.9434,-.0258,0;3.3296,4.3861,0;1.2916,-1.175,0;3.631,-1.1862,0;1.5946,4.3837,0;.6786,.7423,0;4.2719,.7349,0;3.331,3.3809,0;1.9631,-.4291,0;2.9631,-.4326,0;1.596,3.3785,0;1.6566,.5296,0;3.2835,.528,0;2.4642,2.872,0;.7292,2.8799,0;2.4666,1.122,0;.7276,1.8799,0;-.1361,3.3812,0;-.0302,-1.3284,0;4.954,-1.3609,0;2.4607,5.3824,0;-.4884,.107,0;5.4334,.0738,0;3.7619,4.6373,0;1.4445,-1.651,0;3.4721,-1.6603,0;1.1616,4.6337,0;.527,1.2188,0;4.4295,1.2094,0;3.7651,3.1328,0;-.5695,3.1319,0;

Duplicates ChEBI186498

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186498.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186498.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186498.sdf

Formula	C₁₉H₁₃NO₂
MW	287.32
InChIKey	ADKWBMCELSRNFK-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	4.4819
PSA	42.23
MR	87.7403
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.67317
PM7_Total_Energy_ev	-3285.10579
PM7_Electronic_Energy_ev	-24249.64366
PM7_Dipole_Debye	2.28531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.352
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	291.56
PM7_COSMO_Volue_cubic_ang	337.56
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	8.352
PM7_Energy_Gap_ev	7.515
PM7_Global_Hardness_ev	3.7575
PM7_Global_Softness_ev	0.2661343978709248
PM7_Chemical_Potential_ev	-4.5945
PM7_Electronigativity_ev	4.5945
PM7_Back_Donation_Energy_ev	-0.939375
PM7_Electrophilicity_ev	2.808972754491018
OPENEYE_Name	2-carbazol-9-ylbenzoic acid
SMILES	c1ccc2c(c1)c3ccccc3n2c4ccccc4C(=O)O
Canonical_SMILES	OC(=O)c1ccccc1n1c2ccccc2c2c1cccc2
InChI	1/C19H13NO2/c21-19(22)15-9-3-6-12-18(15)20-16-10-4-1-7-13(16)14-8-2-5-11-17(14)20/h1-12H,(H,21,22)/f/h21H
InChI_3D	1S/C19H13NO2/c21-19(22)15-9-3-6-12-18(15)20-16-10-4-1-7-13(16)14-8-2-5-11-17(14)20/h1-12H,(H,21,22)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)(21,22)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,22,21/E:(1,2)(4,5)(7,8)(10,11)(13,14)(16,17)/rA:35nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;s4;s5;s6;d7;d8s13;d9;d10s13;d11s14;d12s15;s15;s16s17s18;d19;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;/rC:.3065,-.9587,0;4.6229,-.9863,0;2.4614,4.8824,0;;4.9434,-.0258,0;3.3296,4.3861,0;1.2916,-1.175,0;3.631,-1.1862,0;1.5946,4.3837,0;.6786,.7423,0;4.2719,.7349,0;3.331,3.3809,0;1.9631,-.4291,0;2.9631,-.4326,0;1.596,3.3785,0;1.6566,.5296,0;3.2835,.528,0;2.4642,2.872,0;.7292,2.8799,0;2.4666,1.122,0;.7276,1.8799,0;-.1361,3.3812,0;-.0302,-1.3284,0;4.954,-1.3609,0;2.4607,5.3824,0;-.4884,.107,0;5.4334,.0738,0;3.7619,4.6373,0;1.4445,-1.651,0;3.4721,-1.6603,0;1.1616,4.6337,0;.527,1.2188,0;4.4295,1.2094,0;3.7651,3.1328,0;-.5695,3.1319,0;
Duplicates	ChEBI186498
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186498.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186498.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186498.sdf