CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01463_s0_p0 (1649)

Formula C₁₅H₂₁N

MW 215.34

InChIKey IKFBPFGUINLYQI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 3.5691

PSA 12.03

MR 68.4377

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.1447

PM7_Total_Energy_ev -2311.75173

PM7_Electronic_Energy_ev -16972.06753

PM7_Dipole_Debye 1.18985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.941

PM7_LUMO_Energy_ev 0.291

PM7_COSMO_Area_square_ang 260.23

PM7_COSMO_Volue_cubic_ang 291.72

PM7_Electron_Affinity_ev -0.291

PM7_Ionization_Energy_ev 8.941

PM7_Energy_Gap_ev 9.232

PM7_Global_Hardness_ev 4.616

PM7_Global_Softness_ev 0.21663778162911612

PM7_Chemical_Potential_ev -4.325

PM7_Electronigativity_ev 4.325

PM7_Back_Donation_Energy_ev -1.154

PM7_Electrophilicity_ev 2.0261725519930676

OPENEYE_Name (1~{S},2~{R},3~{S},4~{R})-~{N}-ethyl-3-phenyl-norbornan-2-amine

SMILES c1ccc(cc1)C2C3CCC(C3)C2NCC

Canonical_SMILES CCN[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

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/t12-,13+,14-,15-/m1/s1

AuxInfo 1/0/N:14,15,1,2,3,4,5,7,8,9,6,11,12,10,13,16/E:(4,5)(6,7)/rA:37cCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.7686,2.2403,0;-4.1243,1.4755,0;-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;-5.151,1.9181,0;-4.3862,2.5624,0;-5.0907,2.6227,0;-4.5067,1.1534,0;-3.7419,1.7976,0;-3.6501,.2405,0;

Duplicates DB01463_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01463_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01463_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01463_s0_p0.sdf

Formula	C₁₅H₂₁N
MW	215.34
InChIKey	IKFBPFGUINLYQI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	3.5691
PSA	12.03
MR	68.4377
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.1447
PM7_Total_Energy_ev	-2311.75173
PM7_Electronic_Energy_ev	-16972.06753
PM7_Dipole_Debye	1.18985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.941
PM7_LUMO_Energy_ev	0.291
PM7_COSMO_Area_square_ang	260.23
PM7_COSMO_Volue_cubic_ang	291.72
PM7_Electron_Affinity_ev	-0.291
PM7_Ionization_Energy_ev	8.941
PM7_Energy_Gap_ev	9.232
PM7_Global_Hardness_ev	4.616
PM7_Global_Softness_ev	0.21663778162911612
PM7_Chemical_Potential_ev	-4.325
PM7_Electronigativity_ev	4.325
PM7_Back_Donation_Energy_ev	-1.154
PM7_Electrophilicity_ev	2.0261725519930676
OPENEYE_Name	(1~{S},2~{R},3~{S},4~{R})-~{N}-ethyl-3-phenyl-norbornan-2-amine
SMILES	c1ccc(cc1)C2C3CCC(C3)C2NCC
Canonical_SMILES	CCN[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
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/t12-,13+,14-,15-/m1/s1
AuxInfo	1/0/N:14,15,1,2,3,4,5,7,8,9,6,11,12,10,13,16/E:(4,5)(6,7)/rA:37cCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.7686,2.2403,0;-4.1243,1.4755,0;-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;-5.151,1.9181,0;-4.3862,2.5624,0;-5.0907,2.6227,0;-4.5067,1.1534,0;-3.7419,1.7976,0;-3.6501,.2405,0;
Duplicates	DB01463_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01463_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01463_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01463_s0_p0.sdf