CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06512_p0 (5892)

Formula C₂₀H₃₁NO

MW 301.47

InChIKey QOBGWWQAMAPULA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 4.3063

PSA 12.47

MR 93.015

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.9312

PM7_Total_Energy_ev -3356.07939

PM7_Electronic_Energy_ev -30049.89735

PM7_Dipole_Debye 1.75845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.727

PM7_LUMO_Energy_ev 0.316

PM7_COSMO_Area_square_ang 334.14

PM7_COSMO_Volue_cubic_ang 413.61

PM7_Electron_Affinity_ev -0.316

PM7_Ionization_Energy_ev 8.727

PM7_Energy_Gap_ev 9.043

PM7_Global_Hardness_ev 4.5215

PM7_Global_Softness_ev 0.22116554240849276

PM7_Chemical_Potential_ev -4.2055

PM7_Electronigativity_ev 4.2055

PM7_Back_Donation_Energy_ev -1.130375

PM7_Electrophilicity_ev 1.9557923532013712

OPENEYE_Name ~{N},~{N}-dimethyl-2-[(1~{R},2~{S},4~{R})-1,7,7-trimethyl-2-phenyl-norbornan-2-yl]oxy-ethanamine

SMILES c1ccc(cc1)C2(CC3CCC2(C3(C)C)C)OCCN(C)C

Canonical_SMILES CN(CCO[C@@]1(C[C@@H]2C([C@@]1(C)CC2)(C)C)c1ccccc1)C

InChI 1/C20H31NO/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16/h6-10,17H,11-15H2,1-5H3

InChI_3D 1S/C20H31NO/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16/h6-10,17H,11-15H2,1-5H3/t17-,19-,20+/m1/s1

AuxInfo 1/0/N:15,16,14,17,18,1,2,3,4,5,7,8,19,20,9,6,10,13,12,11,21,22/E:(1,2)(4,5)(7,8)(9,10)/rA:53cCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s7s9;s6s9;s8s11;s10s12;s12;s13;s13;;;;s19;s17s18s19;s11s20;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:-5.4592,.3577,0;-5.1217,1.2991,0;-4.8171,-.4089,0;-4.1321,1.4756,0;-3.8275,-.2324,0;-3.48,.7107,0;;0,1.018,0;-1.7572,0,0;-.8638,-.5038,0;-1.7572,1.018,0;-.8786,1.5322,0;-.4473,.4988,0;-.8786,2.5322,0;.9395,1.5661,0;.9413,-.5662,0;-4.3848,5.6449,0;-2.7596,6.2437,0;-3.0536,4.5368,0;-2.7079,3.5984,0;-3.3994,5.4751,0;-2.3622,2.6601,0;-5.9514,.2699,0;-5.4444,1.681,0;-4.9879,-.8789,0;-3.9634,1.9463,0;-3.5065,-.6158,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8602,-1.0038,0;-1.3786,2.5322,0;-.3786,2.5322,0;-.8786,3.0322,0;.6346,1.9624,0;1.3358,1.8711,0;1.2445,1.1699,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;-4.4697,5.1521,0;-4.3,6.1376,0;-4.8776,5.7298,0;-3.1439,6.5636,0;-2.3753,5.9238,0;-2.4397,6.628,0;-3.5228,4.3639,0;-2.5845,4.7096,0;-2.2387,3.7713,0;-3.1771,3.4256,0;

Duplicates DB06512_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06512_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06512_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06512_p0.sdf

Formula	C₂₀H₃₁NO
MW	301.47
InChIKey	QOBGWWQAMAPULA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	4.3063
PSA	12.47
MR	93.015
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.9312
PM7_Total_Energy_ev	-3356.07939
PM7_Electronic_Energy_ev	-30049.89735
PM7_Dipole_Debye	1.75845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.727
PM7_LUMO_Energy_ev	0.316
PM7_COSMO_Area_square_ang	334.14
PM7_COSMO_Volue_cubic_ang	413.61
PM7_Electron_Affinity_ev	-0.316
PM7_Ionization_Energy_ev	8.727
PM7_Energy_Gap_ev	9.043
PM7_Global_Hardness_ev	4.5215
PM7_Global_Softness_ev	0.22116554240849276
PM7_Chemical_Potential_ev	-4.2055
PM7_Electronigativity_ev	4.2055
PM7_Back_Donation_Energy_ev	-1.130375
PM7_Electrophilicity_ev	1.9557923532013712
OPENEYE_Name	~{N},~{N}-dimethyl-2-[(1~{R},2~{S},4~{R})-1,7,7-trimethyl-2-phenyl-norbornan-2-yl]oxy-ethanamine
SMILES	c1ccc(cc1)C2(CC3CCC2(C3(C)C)C)OCCN(C)C
Canonical_SMILES	CN(CCO[C@@]1(C[C@@H]2C([C@@]1(C)CC2)(C)C)c1ccccc1)C
InChI	1/C20H31NO/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16/h6-10,17H,11-15H2,1-5H3
InChI_3D	1S/C20H31NO/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16/h6-10,17H,11-15H2,1-5H3/t17-,19-,20+/m1/s1
AuxInfo	1/0/N:15,16,14,17,18,1,2,3,4,5,7,8,19,20,9,6,10,13,12,11,21,22/E:(1,2)(4,5)(7,8)(9,10)/rA:53cCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;s7s9;s6s9;s8s11;s10s12;s12;s13;s13;;;;s19;s17s18s19;s11s20;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;/rC:-5.4592,.3577,0;-5.1217,1.2991,0;-4.8171,-.4089,0;-4.1321,1.4756,0;-3.8275,-.2324,0;-3.48,.7107,0;;0,1.018,0;-1.7572,0,0;-.8638,-.5038,0;-1.7572,1.018,0;-.8786,1.5322,0;-.4473,.4988,0;-.8786,2.5322,0;.9395,1.5661,0;.9413,-.5662,0;-4.3848,5.6449,0;-2.7596,6.2437,0;-3.0536,4.5368,0;-2.7079,3.5984,0;-3.3994,5.4751,0;-2.3622,2.6601,0;-5.9514,.2699,0;-5.4444,1.681,0;-4.9879,-.8789,0;-3.9634,1.9463,0;-3.5065,-.6158,0;.4923,.0875,0;.1724,-.4693,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-.8602,-1.0038,0;-1.3786,2.5322,0;-.3786,2.5322,0;-.8786,3.0322,0;.6346,1.9624,0;1.3358,1.8711,0;1.2445,1.1699,0;1.2456,-.1695,0;.637,-.963,0;1.338,-.8705,0;-4.4697,5.1521,0;-4.3,6.1376,0;-4.8776,5.7298,0;-3.1439,6.5636,0;-2.3753,5.9238,0;-2.4397,6.628,0;-3.5228,4.3639,0;-2.5845,4.7096,0;-2.2387,3.7713,0;-3.1771,3.4256,0;
Duplicates	DB06512_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06512_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06512_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06512_p0.sdf