CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177652_s0_p7 (93918)

Formula C₁₇H₂₀N

MW 238.35

InChIKey GAVBHVRHVQMWEI-ABEQZTJWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

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 4.16

logP 2.4078

PSA 4.44

MR 77.3217

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.68867

PM7_Total_Energy_ev -2537.34057

PM7_Electronic_Energy_ev -18991.88398

PM7_Dipole_Debye 11.51826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.11

PM7_LUMO_Energy_ev -3.961

PM7_COSMO_Area_square_ang 280

PM7_COSMO_Volue_cubic_ang 320.15

PM7_Electron_Affinity_ev 3.961

PM7_Ionization_Energy_ev 12.11

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -8.0355

PM7_Electronigativity_ev 8.0355

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 7.923580838139649

OPENEYE_Name dimethyl-[(1~{R},3~{S})-3-phenylindan-1-yl]ammonium

SMILES c1ccc(cc1)C2c3ccccc3C(C2)[NH+](C)C

Canonical_SMILES C[NH+]([C@@H]1C[C@H](c2c1cccc2)c1ccccc1)C

InChI 1/C17H19N/c1-18(2)17-12-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17/h3-11,16-17H,12H2,1-2H3/p+1/fC17H20N/h18H/q+1

InChI_3D 1S/C17H19N/c1-18(2)17-12-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17/h3-11,16-17H,12H2,1-2H3/p+1/t16-,17+/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,4,5,6,7,8,9,13,10,11,12,14,15,18/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s10s11s13;s12s13;;;s15s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;/rC:5.9504,2.1913,0;5.9533,1.1912,0;5.0858,2.6938,0;;0,-1.0058,0;5.0828,.6886,0;4.2152,2.1912,0;.868,.5079,0;.868,-1.5037,0;4.2093,1.186,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;5.0753,-2.6935,0;3.7093,-3.0595,0;4.2093,-2.1935,0;6.3834,2.4413,0;6.3867,.9419,0;5.0865,3.1938,0;-.4337,.2487,0;-.4327,-1.2564,0;5.0843,.1886,0;3.783,2.4424,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;2.4905,.7678,0;2.4904,-1.7752,0;5.3253,-2.2605,0;4.8253,-3.1265,0;5.5083,-2.9435,0;3.2763,-2.8094,0;4.1423,-3.3095,0;3.4593,-3.4925,0;4.4593,-1.7605,0;

Duplicates ChEBI177652_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177652_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177652_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177652_s0_p7.sdf

Formula	C₁₇H₂₀N
MW	238.35
InChIKey	GAVBHVRHVQMWEI-ABEQZTJWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
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	4.16
logP	2.4078
PSA	4.44
MR	77.3217
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.68867
PM7_Total_Energy_ev	-2537.34057
PM7_Electronic_Energy_ev	-18991.88398
PM7_Dipole_Debye	11.51826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.11
PM7_LUMO_Energy_ev	-3.961
PM7_COSMO_Area_square_ang	280
PM7_COSMO_Volue_cubic_ang	320.15
PM7_Electron_Affinity_ev	3.961
PM7_Ionization_Energy_ev	12.11
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-8.0355
PM7_Electronigativity_ev	8.0355
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	7.923580838139649
OPENEYE_Name	dimethyl-[(1~{R},3~{S})-3-phenylindan-1-yl]ammonium
SMILES	c1ccc(cc1)C2c3ccccc3C(C2)[NH+](C)C
Canonical_SMILES	C[NH+]([C@@H]1C[C@H](c2c1cccc2)c1ccccc1)C
InChI	1/C17H19N/c1-18(2)17-12-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17/h3-11,16-17H,12H2,1-2H3/p+1/fC17H20N/h18H/q+1
InChI_3D	1S/C17H19N/c1-18(2)17-12-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17/h3-11,16-17H,12H2,1-2H3/p+1/t16-,17+/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,4,5,6,7,8,9,13,10,11,12,14,15,18/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s10s11s13;s12s13;;;s15s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;/rC:5.9504,2.1913,0;5.9533,1.1912,0;5.0858,2.6938,0;;0,-1.0058,0;5.0828,.6886,0;4.2152,2.1912,0;.868,.5079,0;.868,-1.5037,0;4.2093,1.186,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;5.0753,-2.6935,0;3.7093,-3.0595,0;4.2093,-2.1935,0;6.3834,2.4413,0;6.3867,.9419,0;5.0865,3.1938,0;-.4337,.2487,0;-.4327,-1.2564,0;5.0843,.1886,0;3.783,2.4424,0;.868,1.0079,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;2.4905,.7678,0;2.4904,-1.7752,0;5.3253,-2.2605,0;4.8253,-3.1265,0;5.5083,-2.9435,0;3.2763,-2.8094,0;4.1423,-3.3095,0;3.4593,-3.4925,0;4.4593,-1.7605,0;
Duplicates	ChEBI177652_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177652_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177652_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177652_s0_p7.sdf