CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50537 (14428)

Formula C₁₈H₂₀N

MW 250.36

InChIKey YXEKXCPIKGSIDD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 3.4455

PSA 0

MR 83.888

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.77151

PM7_Total_Energy_ev -2660.57442

PM7_Electronic_Energy_ev -20806.15269

PM7_Dipole_Debye 4.3651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.744

PM7_LUMO_Energy_ev -3.644

PM7_COSMO_Area_square_ang 275.12

PM7_COSMO_Volue_cubic_ang 322.89

PM7_Electron_Affinity_ev 3.644

PM7_Ionization_Energy_ev 12.744

PM7_Energy_Gap_ev 9.1

PM7_Global_Hardness_ev 4.55

PM7_Global_Softness_ev 0.21978021978021978

PM7_Chemical_Potential_ev -8.194

PM7_Electronigativity_ev 8.194

PM7_Back_Donation_Energy_ev -1.1375

PM7_Electrophilicity_ev 7.378201758241758

OPENEYE_Name (7~{S},13~{a}~{S})-7-methyl-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[3,2-a]isoquinolin-7-ium

SMILES c1ccc2c(c1)CC3c4ccccc4CC[N+]3(C2)C

Canonical_SMILES C[N@+]12CCc3c([C@@H]2Cc2c(C1)cccc2)cccc3

InChI 1/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1

InChI_3D 1S/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1/t18-,19-/m0/s1

AuxInfo 1/0/N:18,1,3,2,4,6,5,7,8,13,16,14,15,10,9,11,12,17,19/CRV:19+1/rA:39cCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s10;s9;s11;s13;s12s14;;s15s16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;/rC:-6.1156,-1.4914,0;;-6.1156,-2.5002,0;-.874,.5136,0;-5.2449,-.9818,0;-.0106,-1.0132,0;-5.2449,-2.9996,0;-1.7588,.0143,0;-4.3742,-1.4914,0;-.8877,-1.5106,0;-4.3785,-2.5002,0;-1.7617,-.9968,0;-.8964,-2.5132,0;-3.5031,-.9878,0;-3.5117,-3.0056,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-3.4992,-2.0011,0;-2.6355,-2.5051,0;-6.5494,-1.2427,0;.4353,.2461,0;-6.5483,-2.7508,0;-.8696,1.0136,0;-5.2449,-.4818,0;.4201,-1.2671,0;-5.2444,-3.4996,0;-2.1902,.267,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-3.192,-3.3901,0;-3.8348,-3.3872,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-3.7512,-2.4329,0;-3.2472,-1.5692,0;-3.931,-1.7491,0;

Duplicates ChEBI50537;ChEBI50538

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50537.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50537.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50537.sdf

Formula	C₁₈H₂₀N
MW	250.36
InChIKey	YXEKXCPIKGSIDD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	3.4455
PSA	0
MR	83.888
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.77151
PM7_Total_Energy_ev	-2660.57442
PM7_Electronic_Energy_ev	-20806.15269
PM7_Dipole_Debye	4.3651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.744
PM7_LUMO_Energy_ev	-3.644
PM7_COSMO_Area_square_ang	275.12
PM7_COSMO_Volue_cubic_ang	322.89
PM7_Electron_Affinity_ev	3.644
PM7_Ionization_Energy_ev	12.744
PM7_Energy_Gap_ev	9.1
PM7_Global_Hardness_ev	4.55
PM7_Global_Softness_ev	0.21978021978021978
PM7_Chemical_Potential_ev	-8.194
PM7_Electronigativity_ev	8.194
PM7_Back_Donation_Energy_ev	-1.1375
PM7_Electrophilicity_ev	7.378201758241758
OPENEYE_Name	(7~{S},13~{a}~{S})-7-methyl-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[3,2-a]isoquinolin-7-ium
SMILES	c1ccc2c(c1)CC3c4ccccc4CC[N+]3(C2)C
Canonical_SMILES	C[N@+]12CCc3c([C@@H]2Cc2c(C1)cccc2)cccc3
InChI	1/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1
InChI_3D	1S/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1/t18-,19-/m0/s1
AuxInfo	1/0/N:18,1,3,2,4,6,5,7,8,13,16,14,15,10,9,11,12,17,19/CRV:19+1/rA:39cCCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s10;s9;s11;s13;s12s14;;s15s16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;/rC:-6.1156,-1.4914,0;;-6.1156,-2.5002,0;-.874,.5136,0;-5.2449,-.9818,0;-.0106,-1.0132,0;-5.2449,-2.9996,0;-1.7588,.0143,0;-4.3742,-1.4914,0;-.8877,-1.5106,0;-4.3785,-2.5002,0;-1.7617,-.9968,0;-.8964,-2.5132,0;-3.5031,-.9878,0;-3.5117,-3.0056,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-3.4992,-2.0011,0;-2.6355,-2.5051,0;-6.5494,-1.2427,0;.4353,.2461,0;-6.5483,-2.7508,0;-.8696,1.0136,0;-5.2449,-.4818,0;.4201,-1.2671,0;-5.2444,-3.4996,0;-2.1902,.267,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-3.192,-3.3901,0;-3.8348,-3.3872,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-3.7512,-2.4329,0;-3.2472,-1.5692,0;-3.931,-1.7491,0;
Duplicates	ChEBI50537;ChEBI50538
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50537.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50537.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050500-0000050749/ChEBI50537.sdf