CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01463_s0_p7 (1650)

Formula C₁₅H₂₂N

MW 216.35

InChIKey IKFBPFGUINLYQI-LPWJUDNHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 2.152

PSA 16.61

MR 69.6954

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.92257

PM7_Total_Energy_ev -2319.13874

PM7_Electronic_Energy_ev -17324.05138

PM7_Dipole_Debye 8.76684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.474

PM7_LUMO_Energy_ev -3.476

PM7_COSMO_Area_square_ang 261.52

PM7_COSMO_Volue_cubic_ang 294.94

PM7_Electron_Affinity_ev 3.476

PM7_Ionization_Energy_ev 12.474

PM7_Energy_Gap_ev 8.998

PM7_Global_Hardness_ev 4.499

PM7_Global_Softness_ev 0.2222716159146477

PM7_Chemical_Potential_ev -7.975

PM7_Electronigativity_ev 7.975

PM7_Back_Donation_Energy_ev -1.12475

PM7_Electrophilicity_ev 7.06830684596577

OPENEYE_Name ethyl-[(1~{S},2~{R},3~{S},4~{R})-3-phenylnorbornan-2-yl]ammonium

SMILES c1ccc(cc1)C2C3CCC(C3)C2[NH2+]CC

Canonical_SMILES CC[NH2+][C@@H]1[C@H]2CC[C@@H]([C@H]1c1ccccc1)C2

InChI 1/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3/p+1/fC15H22N/h16H/q+1

InChI_3D 1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3/p+1/t12-,13+,14-,15-/m1/s1

AuxInfo 1/1/N:14,15,1,2,3,4,5,7,8,9,6,11,12,10,13,16/E:(4,5)(6,7)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6;s7s9s10;s8s9;s10s12;;s14;s13s15;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;/rC:-3.0194,-3.5422,0;-3.6696,-2.7824,0;-2.0353,-3.3648,0;-3.3322,-1.8355,0;-1.6979,-2.4179,0;-2.3446,-1.6485,0;;0,1.018,0;-.4473,.4988,0;-1.7572,0,0;-.8638,-.5038,0;-.8786,1.5322,0;-1.7572,1.018,0;-3.8312,2.6797,0;-3.6556,1.6952,0;-3.48,.7107,0;-3.1873,-4.0132,0;-4.1613,-2.8733,0;-1.7118,-3.7461,0;-3.6573,-1.4556,0;-1.2058,-2.3292,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-.0511,.8038,0;-.0506,.1945,0;-2.2499,.0852,0;-.8602,-1.0038,0;-.8786,2.0322,0;-1.9301,1.4872,0;-4.3234,2.5919,0;-3.339,2.7674,0;-3.919,3.1719,0;-3.1634,1.783,0;-4.1478,1.6074,0;-3.9722,.6229,0;-3.3922,.2185,0;

Duplicates DB01463_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01463_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01463_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01463_s0_p7.sdf

Formula	C₁₅H₂₂N
MW	216.35
InChIKey	IKFBPFGUINLYQI-LPWJUDNHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	2.152
PSA	16.61
MR	69.6954
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.92257
PM7_Total_Energy_ev	-2319.13874
PM7_Electronic_Energy_ev	-17324.05138
PM7_Dipole_Debye	8.76684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.474
PM7_LUMO_Energy_ev	-3.476
PM7_COSMO_Area_square_ang	261.52
PM7_COSMO_Volue_cubic_ang	294.94
PM7_Electron_Affinity_ev	3.476
PM7_Ionization_Energy_ev	12.474
PM7_Energy_Gap_ev	8.998
PM7_Global_Hardness_ev	4.499
PM7_Global_Softness_ev	0.2222716159146477
PM7_Chemical_Potential_ev	-7.975
PM7_Electronigativity_ev	7.975
PM7_Back_Donation_Energy_ev	-1.12475
PM7_Electrophilicity_ev	7.06830684596577
OPENEYE_Name	ethyl-[(1~{S},2~{R},3~{S},4~{R})-3-phenylnorbornan-2-yl]ammonium
SMILES	c1ccc(cc1)C2C3CCC(C3)C2[NH2+]CC
Canonical_SMILES	CC[NH2+][C@@H]1[C@H]2CC[C@@H]([C@H]1c1ccccc1)C2
InChI	1/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3/p+1/fC15H22N/h16H/q+1
InChI_3D	1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3/p+1/t12-,13+,14-,15-/m1/s1
AuxInfo	1/1/N:14,15,1,2,3,4,5,7,8,9,6,11,12,10,13,16/E:(4,5)(6,7)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s6;s7s9s10;s8s9;s10s12;;s14;s13s15;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s16;s16;/rC:-3.0194,-3.5422,0;-3.6696,-2.7824,0;-2.0353,-3.3648,0;-3.3322,-1.8355,0;-1.6979,-2.4179,0;-2.3446,-1.6485,0;;0,1.018,0;-.4473,.4988,0;-1.7572,0,0;-.8638,-.5038,0;-.8786,1.5322,0;-1.7572,1.018,0;-3.8312,2.6797,0;-3.6556,1.6952,0;-3.48,.7107,0;-3.1873,-4.0132,0;-4.1613,-2.8733,0;-1.7118,-3.7461,0;-3.6573,-1.4556,0;-1.2058,-2.3292,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-.0511,.8038,0;-.0506,.1945,0;-2.2499,.0852,0;-.8602,-1.0038,0;-.8786,2.0322,0;-1.9301,1.4872,0;-4.3234,2.5919,0;-3.339,2.7674,0;-3.919,3.1719,0;-3.1634,1.783,0;-4.1478,1.6074,0;-3.9722,.6229,0;-3.3922,.2185,0;
Duplicates	DB01463_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01463_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01463_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01463_s0_p7.sdf