CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13488_p7 (11246)

Formula C₁₉H₃₂NO

MW 290.47

InChIKey FYJJXENSONZJRG-QUGIODDYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

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 4.97

logP 2.8733

PSA 13.67

MR 92.2547

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.68728

PM7_Total_Energy_ev -3240.88142

PM7_Electronic_Energy_ev -27215.5629

PM7_Dipole_Debye 21.45991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.344

PM7_LUMO_Energy_ev -4.086

PM7_COSMO_Area_square_ang 355.69

PM7_COSMO_Volue_cubic_ang 409.76

PM7_Electron_Affinity_ev 4.086

PM7_Ionization_Energy_ev 11.344

PM7_Energy_Gap_ev 7.258

PM7_Global_Hardness_ev 3.629

PM7_Global_Softness_ev 0.27555800496004407

PM7_Chemical_Potential_ev -7.715

PM7_Electronigativity_ev 7.715

PM7_Back_Donation_Energy_ev -0.90725

PM7_Electrophilicity_ev 8.20077500688895

OPENEYE_Name 3-(1-benzylcycloheptoxy)propyl-dimethyl-ammonium

SMILES c1ccc(cc1)CC2(CCCCCC2)OCCC[NH+](C)C

Canonical_SMILES C[NH+](CCCOC1(CCCCCC1)Cc1ccccc1)C

InChI 1/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3/p+1/fC19H32NO/h20H/q+1

InChI_3D 1S/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3/p+1

AuxInfo 1/1/N:14,15,7,8,1,2,3,9,10,17,4,5,11,12,18,19,16,6,13,20,21/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s10;s11s12;;;s6s13;;s17;s17;s14s15s18;s13s19;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:5.6559,-3.8934,0;4.825,-4.4498,0;5.5954,-2.8952,0;3.9243,-4.0034,0;4.6948,-2.4488,0;3.8547,-3.0006,0;;.9067,.4218,0;-.2348,-.9793,0;1.8095,-.0242,0;.3849,-1.7722,0;2.0268,-1.0034,0;1.3907,-1.7794,0;1.2059,-6.8751,0;2.4102,-6.1338,0;2.9587,-2.5565,0;.6961,-4.6979,0;.4646,-5.6707,0;.9276,-3.7251,0;1.4374,-5.9022,0;1.1592,-2.7522,0;6.1039,-4.1155,0;4.8574,-4.9487,0;6.0121,-2.6189,0;3.5088,-4.2815,0;4.6646,-1.9497,0;-.5,.0059,0;-.1051,.4888,0;.5998,.8165,0;1.2228,.8092,0;-.5505,-1.367,0;-.683,-.7576,0;1.925,.4623,0;2.3095,-.0279,0;.4922,-2.2605,0;-.0675,-1.9851,0;2.4791,-.7903,0;2.3342,-1.3977,0;.7194,-6.7593,0;1.6923,-6.9908,0;1.0901,-7.3615,0;2.2944,-6.6202,0;2.526,-5.6474,0;2.8966,-6.2495,0;2.7366,-3.0045,0;3.1807,-2.1086,0;1.1825,-4.8136,0;.2097,-4.5821,0;.3488,-6.1571,0;-.0219,-5.5549,0;1.414,-3.8408,0;.4412,-3.6093,0;1.5532,-5.4158,0;

Duplicates DB13488_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13488_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13488_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13488_p7.sdf

Formula	C₁₉H₃₂NO
MW	290.47
InChIKey	FYJJXENSONZJRG-QUGIODDYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
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	4.97
logP	2.8733
PSA	13.67
MR	92.2547
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.68728
PM7_Total_Energy_ev	-3240.88142
PM7_Electronic_Energy_ev	-27215.5629
PM7_Dipole_Debye	21.45991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.344
PM7_LUMO_Energy_ev	-4.086
PM7_COSMO_Area_square_ang	355.69
PM7_COSMO_Volue_cubic_ang	409.76
PM7_Electron_Affinity_ev	4.086
PM7_Ionization_Energy_ev	11.344
PM7_Energy_Gap_ev	7.258
PM7_Global_Hardness_ev	3.629
PM7_Global_Softness_ev	0.27555800496004407
PM7_Chemical_Potential_ev	-7.715
PM7_Electronigativity_ev	7.715
PM7_Back_Donation_Energy_ev	-0.90725
PM7_Electrophilicity_ev	8.20077500688895
OPENEYE_Name	3-(1-benzylcycloheptoxy)propyl-dimethyl-ammonium
SMILES	c1ccc(cc1)CC2(CCCCCC2)OCCC[NH+](C)C
Canonical_SMILES	C[NH+](CCCOC1(CCCCCC1)Cc1ccccc1)C
InChI	1/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3/p+1/fC19H32NO/h20H/q+1
InChI_3D	1S/C19H31NO/c1-20(2)15-10-16-21-19(13-8-3-4-9-14-19)17-18-11-6-5-7-12-18/h5-7,11-12H,3-4,8-10,13-17H2,1-2H3/p+1
AuxInfo	1/1/N:14,15,7,8,1,2,3,9,10,17,4,5,11,12,18,19,16,6,13,20,21/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;s8;s9;s10;s11s12;;;s6s13;;s17;s17;s14s15s18;s13s19;s1;s2;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/rC:5.6559,-3.8934,0;4.825,-4.4498,0;5.5954,-2.8952,0;3.9243,-4.0034,0;4.6948,-2.4488,0;3.8547,-3.0006,0;;.9067,.4218,0;-.2348,-.9793,0;1.8095,-.0242,0;.3849,-1.7722,0;2.0268,-1.0034,0;1.3907,-1.7794,0;1.2059,-6.8751,0;2.4102,-6.1338,0;2.9587,-2.5565,0;.6961,-4.6979,0;.4646,-5.6707,0;.9276,-3.7251,0;1.4374,-5.9022,0;1.1592,-2.7522,0;6.1039,-4.1155,0;4.8574,-4.9487,0;6.0121,-2.6189,0;3.5088,-4.2815,0;4.6646,-1.9497,0;-.5,.0059,0;-.1051,.4888,0;.5998,.8165,0;1.2228,.8092,0;-.5505,-1.367,0;-.683,-.7576,0;1.925,.4623,0;2.3095,-.0279,0;.4922,-2.2605,0;-.0675,-1.9851,0;2.4791,-.7903,0;2.3342,-1.3977,0;.7194,-6.7593,0;1.6923,-6.9908,0;1.0901,-7.3615,0;2.2944,-6.6202,0;2.526,-5.6474,0;2.8966,-6.2495,0;2.7366,-3.0045,0;3.1807,-2.1086,0;1.1825,-4.8136,0;.2097,-4.5821,0;.3488,-6.1571,0;-.0219,-5.5549,0;1.414,-3.8408,0;.4412,-3.6093,0;1.5532,-5.4158,0;
Duplicates	DB13488_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13488_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13488_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13488_p7.sdf