CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35611_s0_p7 (11583)

Formula C₁₇H₁₈N

MW 236.34

InChIKey BRLDZKPJJNASGG-PQMJANFDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 3.4942

PSA 4.44

MR 78.9867

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.9945

PM7_Total_Energy_ev -2510.78738

PM7_Electronic_Energy_ev -18488.81954

PM7_Dipole_Debye 3.99589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.889

PM7_LUMO_Energy_ev -3.595

PM7_COSMO_Area_square_ang 265.66

PM7_COSMO_Volue_cubic_ang 299.58

PM7_Electron_Affinity_ev 3.595

PM7_Ionization_Energy_ev 12.889

PM7_Energy_Gap_ev 9.294

PM7_Global_Hardness_ev 4.647

PM7_Global_Softness_ev 0.21519259737465032

PM7_Chemical_Potential_ev -8.242

PM7_Electronigativity_ev 8.242

PM7_Back_Donation_Energy_ev -1.16175

PM7_Electrophilicity_ev 7.309077254142458

OPENEYE_Name (7~{S},13~{a}~{R})-5,6,7,8,13,13~{a}-hexahydroisoquinolino[3,2-a]isoquinolin-7-ium

SMILES c1ccc2c(c1)CC3c4ccccc4CC[NH+]3C2

Canonical_SMILES c1ccc2c(c1)C[C@H]1[N@H+](C2)CCc2c1cccc2

InChI 1/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/p+1/fC17H18N/h18H/q+1

InChI_3D 1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/p+1/t17-/m1/s1

AuxInfo 1/1/N:1,3,2,4,6,5,7,8,13,16,14,15,10,9,11,12,17,18/F:m/rA:36cCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s10;s9;s11;s13;s12s14;s15s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;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;-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;-3.0673,-2.2531,0;

Duplicates ChEBI35611_s0_p7;ChEBI35614_p7;ChEBI50400_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35611_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35611_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35611_s0_p7.sdf

Formula	C₁₇H₁₈N
MW	236.34
InChIKey	BRLDZKPJJNASGG-PQMJANFDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	3.4942
PSA	4.44
MR	78.9867
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.9945
PM7_Total_Energy_ev	-2510.78738
PM7_Electronic_Energy_ev	-18488.81954
PM7_Dipole_Debye	3.99589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.889
PM7_LUMO_Energy_ev	-3.595
PM7_COSMO_Area_square_ang	265.66
PM7_COSMO_Volue_cubic_ang	299.58
PM7_Electron_Affinity_ev	3.595
PM7_Ionization_Energy_ev	12.889
PM7_Energy_Gap_ev	9.294
PM7_Global_Hardness_ev	4.647
PM7_Global_Softness_ev	0.21519259737465032
PM7_Chemical_Potential_ev	-8.242
PM7_Electronigativity_ev	8.242
PM7_Back_Donation_Energy_ev	-1.16175
PM7_Electrophilicity_ev	7.309077254142458
OPENEYE_Name	(7~{S},13~{a}~{R})-5,6,7,8,13,13~{a}-hexahydroisoquinolino[3,2-a]isoquinolin-7-ium
SMILES	c1ccc2c(c1)CC3c4ccccc4CC[NH+]3C2
Canonical_SMILES	c1ccc2c(c1)C[C@H]1[N@H+](C2)CCc2c1cccc2
InChI	1/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/p+1/fC17H18N/h18H/q+1
InChI_3D	1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/p+1/t17-/m1/s1
AuxInfo	1/1/N:1,3,2,4,6,5,7,8,13,16,14,15,10,9,11,12,17,18/F:m/rA:36cCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s10;s9;s11;s13;s12s14;s15s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;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;-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;-3.0673,-2.2531,0;
Duplicates	ChEBI35611_s0_p7;ChEBI35614_p7;ChEBI50400_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35611_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35611_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35611_s0_p7.sdf