CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06512_p7 (5893)

Formula C₂₀H₃₂NO

MW 302.48

InChIKey QOBGWWQAMAPULA-DRCUHBOTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.92

logP 2.8892

PSA 13.67

MR 94.2727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.21472

PM7_Total_Energy_ev -3363.26954

PM7_Electronic_Energy_ev -30548.14672

PM7_Dipole_Debye 17.74798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.985

PM7_LUMO_Energy_ev -4.036

PM7_COSMO_Area_square_ang 331.21

PM7_COSMO_Volue_cubic_ang 414.36

PM7_Electron_Affinity_ev 4.036

PM7_Ionization_Energy_ev 11.985

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -8.0105

PM7_Electronigativity_ev 8.0105

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 8.07247581456787

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

SMILES c1ccc(cc1)C2(CC3CCC2(C3(C)C)C)OCC[NH+](C)C

Canonical_SMILES C[C@@]12CC[C@@H](C1(C)C)C[C@]2(OCC[NH+](C)C)c1ccccc1

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/p+1/fC20H32NO/h21H/q+1

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/p+1/t17-,19-,20+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-4.0784,4.4256,0;-3.4858,5.7097,0;-2.7943,3.833,0;-2.4486,2.8947,0;-3.1401,4.7714,0;-2.1029,1.9563,0;-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;-3.9055,3.9565,0;-4.2513,4.8948,0;-4.5476,4.2528,0;-3.0166,5.8826,0;-3.955,5.5368,0;-3.6586,6.1789,0;-3.2635,3.6602,0;-2.3252,4.0059,0;-1.9795,3.0675,0;-2.9178,2.7218,0;-2.6709,4.9442,0;

Duplicates DB06512_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06512_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06512_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06512_p7.sdf

Formula	C₂₀H₃₂NO
MW	302.48
InChIKey	QOBGWWQAMAPULA-DRCUHBOTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.92
logP	2.8892
PSA	13.67
MR	94.2727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.21472
PM7_Total_Energy_ev	-3363.26954
PM7_Electronic_Energy_ev	-30548.14672
PM7_Dipole_Debye	17.74798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.985
PM7_LUMO_Energy_ev	-4.036
PM7_COSMO_Area_square_ang	331.21
PM7_COSMO_Volue_cubic_ang	414.36
PM7_Electron_Affinity_ev	4.036
PM7_Ionization_Energy_ev	11.985
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-8.0105
PM7_Electronigativity_ev	8.0105
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	8.07247581456787
OPENEYE_Name	dimethyl-[2-[(1~{R},2~{S},4~{R})-1,7,7-trimethyl-2-phenyl-norbornan-2-yl]oxyethyl]ammonium
SMILES	c1ccc(cc1)C2(CC3CCC2(C3(C)C)C)OCC[NH+](C)C
Canonical_SMILES	C[C@@]12CC[C@@H](C1(C)C)C[C@]2(OCC[NH+](C)C)c1ccccc1
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/p+1/fC20H32NO/h21H/q+1
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/p+1/t17-,19-,20+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/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;-4.0784,4.4256,0;-3.4858,5.7097,0;-2.7943,3.833,0;-2.4486,2.8947,0;-3.1401,4.7714,0;-2.1029,1.9563,0;-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;-3.9055,3.9565,0;-4.2513,4.8948,0;-4.5476,4.2528,0;-3.0166,5.8826,0;-3.955,5.5368,0;-3.6586,6.1789,0;-3.2635,3.6602,0;-2.3252,4.0059,0;-1.9795,3.0675,0;-2.9178,2.7218,0;-2.6709,4.9442,0;
Duplicates	DB06512_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06512_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06512_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06512_p7.sdf