CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3930 (1568)

Formula C₁₆H₁₂N₂

MW 232.28

InChIKey KURWKDDWCJELSV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 3.8797

PSA 17.82

MR 76.007

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.917

PM7_Total_Energy_ev -2497.23672

PM7_Electronic_Energy_ev -16946.82264

PM7_Dipole_Debye 5.73726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.087

PM7_LUMO_Energy_ev -1.422

PM7_COSMO_Area_square_ang 252.54

PM7_COSMO_Volue_cubic_ang 275.35

PM7_Electron_Affinity_ev 1.422

PM7_Ionization_Energy_ev 8.087

PM7_Energy_Gap_ev 6.665

PM7_Global_Hardness_ev 3.3325

PM7_Global_Softness_ev 0.30007501875468867

PM7_Chemical_Potential_ev -4.7545

PM7_Electronigativity_ev 4.7545

PM7_Back_Donation_Energy_ev -0.833125

PM7_Electrophilicity_ev 3.3916384471117778

OPENEYE_Name 5-methylindolo[3,2-b]quinoline

SMILES c1ccc2c(c1)cc-3nc4ccccc4c3n2C

Canonical_SMILES Cn1c2ccccc2cc2c1c1ccccc1n2

InChI 1/C16H12N2/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7-3-4-8-13(12)17-14/h2-10H,1H3

InChI_3D 1S/C16H12N2/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7-3-4-8-13(12)17-14/h2-10H,1H3

AuxInfo 1/0/N:16,1,8,9,2,3,10,11,4,7,5,12,15,13,6,14,17,18/rA:30nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;d8;d9;s10;d7;d12s13;s11s12;;s13d15;s6s14s16;s1;s2;s3;s4;s7;s8;s9;s10;s11;s16;s16;s16;/rC:;.0042,-1.0111,0;.8719,.5038,0;.8754,-1.5086,0;1.7424,.0018,0;1.7418,-1.0055,0;2.6115,.5047,0;6.9528,-1.0022,0;6.9498,.007,0;6.0818,-1.5041,0;6.0808,.5048,0;5.2135,-1.0018,0;3.4792,.0014,0;3.4762,-1.004,0;5.2154,.0036,0;2.6114,-2.5042,0;4.3407,.5126,0;2.6102,-1.5042,0;-.4336,.249,0;-.4277,-1.263,0;.8717,1.0038,0;.8772,-2.0086,0;2.6118,1.0047,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;6.0796,1.0048,0;3.1114,-2.5036,0;2.1114,-2.5048,0;2.6121,-3.0042,0;

Duplicates ChEBI3930

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3930.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3930.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3930.sdf

Formula	C₁₆H₁₂N₂
MW	232.28
InChIKey	KURWKDDWCJELSV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	3.8797
PSA	17.82
MR	76.007
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.917
PM7_Total_Energy_ev	-2497.23672
PM7_Electronic_Energy_ev	-16946.82264
PM7_Dipole_Debye	5.73726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.087
PM7_LUMO_Energy_ev	-1.422
PM7_COSMO_Area_square_ang	252.54
PM7_COSMO_Volue_cubic_ang	275.35
PM7_Electron_Affinity_ev	1.422
PM7_Ionization_Energy_ev	8.087
PM7_Energy_Gap_ev	6.665
PM7_Global_Hardness_ev	3.3325
PM7_Global_Softness_ev	0.30007501875468867
PM7_Chemical_Potential_ev	-4.7545
PM7_Electronigativity_ev	4.7545
PM7_Back_Donation_Energy_ev	-0.833125
PM7_Electrophilicity_ev	3.3916384471117778
OPENEYE_Name	5-methylindolo[3,2-b]quinoline
SMILES	c1ccc2c(c1)cc-3nc4ccccc4c3n2C
Canonical_SMILES	Cn1c2ccccc2cc2c1c1ccccc1n2
InChI	1/C16H12N2/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7-3-4-8-13(12)17-14/h2-10H,1H3
InChI_3D	1S/C16H12N2/c1-18-15-9-5-2-6-11(15)10-14-16(18)12-7-3-4-8-13(12)17-14/h2-10H,1H3
AuxInfo	1/0/N:16,1,8,9,2,3,10,11,4,7,5,12,15,13,6,14,17,18/rA:30nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;d8;d9;s10;d7;d12s13;s11s12;;s13d15;s6s14s16;s1;s2;s3;s4;s7;s8;s9;s10;s11;s16;s16;s16;/rC:;.0042,-1.0111,0;.8719,.5038,0;.8754,-1.5086,0;1.7424,.0018,0;1.7418,-1.0055,0;2.6115,.5047,0;6.9528,-1.0022,0;6.9498,.007,0;6.0818,-1.5041,0;6.0808,.5048,0;5.2135,-1.0018,0;3.4792,.0014,0;3.4762,-1.004,0;5.2154,.0036,0;2.6114,-2.5042,0;4.3407,.5126,0;2.6102,-1.5042,0;-.4336,.249,0;-.4277,-1.263,0;.8717,1.0038,0;.8772,-2.0086,0;2.6118,1.0047,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;6.0796,1.0048,0;3.1114,-2.5036,0;2.1114,-2.5048,0;2.6121,-3.0042,0;
Duplicates	ChEBI3930
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3930.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3930.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3930.sdf