CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4750 (1928)

Formula C₁₁H₁₂NO

MW 174.22

InChIKey KPTSUNASDHGNQY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 1.6729

PSA 13.11

MR 54.031

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.90134

PM7_Total_Energy_ev -1987.47257

PM7_Electronic_Energy_ev -11660.26611

PM7_Dipole_Debye 3.69942

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.152

PM7_LUMO_Energy_ev -5.258

PM7_COSMO_Area_square_ang 208.24

PM7_COSMO_Volue_cubic_ang 216.14

PM7_Electron_Affinity_ev 5.258

PM7_Ionization_Energy_ev 13.152

PM7_Energy_Gap_ev 7.894

PM7_Global_Hardness_ev 3.947

PM7_Global_Softness_ev 0.25335697998479856

PM7_Chemical_Potential_ev -9.205

PM7_Electronigativity_ev 9.205

PM7_Back_Donation_Energy_ev -0.98675

PM7_Electrophilicity_ev 10.733724980998227

OPENEYE_Name 4-methoxy-1-methyl-quinolin-1-ium

SMILES c1ccc2c(c1)c(cc[n+]2C)OC

Canonical_SMILES COc1cc[n+](c2c1cccc2)C

InChI 1/C11H12NO/c1-12-8-7-11(13-2)9-5-3-4-6-10(9)12/h3-8H,1-2H3/q+1

InChI_3D 1S/C11H12NO/c1-12-8-7-11(13-2)9-5-3-4-6-10(9)12/h3-8H,1-2H3/q+1

AuxInfo 1/0/N:10,11,1,2,3,4,5,6,7,8,9,12,13/CRV:12+1/rA:25nCCCCCCCCCCCN+OHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;;;d6s8s10;s9s11;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;2.6154,2.5125,0;3.4615,-2.0101,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;3.714,-1.5785,0;3.2091,-2.4417,0;3.8932,-2.2625,0;

Duplicates ChEBI4750

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4750.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4750.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4750.sdf

Formula	C₁₁H₁₂NO
MW	174.22
InChIKey	KPTSUNASDHGNQY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	1.6729
PSA	13.11
MR	54.031
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.90134
PM7_Total_Energy_ev	-1987.47257
PM7_Electronic_Energy_ev	-11660.26611
PM7_Dipole_Debye	3.69942
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.152
PM7_LUMO_Energy_ev	-5.258
PM7_COSMO_Area_square_ang	208.24
PM7_COSMO_Volue_cubic_ang	216.14
PM7_Electron_Affinity_ev	5.258
PM7_Ionization_Energy_ev	13.152
PM7_Energy_Gap_ev	7.894
PM7_Global_Hardness_ev	3.947
PM7_Global_Softness_ev	0.25335697998479856
PM7_Chemical_Potential_ev	-9.205
PM7_Electronigativity_ev	9.205
PM7_Back_Donation_Energy_ev	-0.98675
PM7_Electrophilicity_ev	10.733724980998227
OPENEYE_Name	4-methoxy-1-methyl-quinolin-1-ium
SMILES	c1ccc2c(c1)c(cc[n+]2C)OC
Canonical_SMILES	COc1cc[n+](c2c1cccc2)C
InChI	1/C11H12NO/c1-12-8-7-11(13-2)9-5-3-4-6-10(9)12/h3-8H,1-2H3/q+1
InChI_3D	1S/C11H12NO/c1-12-8-7-11(13-2)9-5-3-4-6-10(9)12/h3-8H,1-2H3/q+1
AuxInfo	1/0/N:10,11,1,2,3,4,5,6,7,8,9,12,13/CRV:12+1/rA:25nCCCCCCCCCCCN+OHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;;;d6s8s10;s9s11;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s11;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;2.6154,2.5125,0;3.4615,-2.0101,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;3.714,-1.5785,0;3.2091,-2.4417,0;3.8932,-2.2625,0;
Duplicates	ChEBI4750
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4750.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4750.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4750.sdf