CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11504_p7 (9241)

Formula C₁₈H₂₈NO₂

MW 290.42

InChIKey OFAIGZWCDGNZGT-WIPJQKEVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 1.9663

PSA 30.74

MR 87.4927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.67202

PM7_Total_Energy_ev -3360.0377

PM7_Electronic_Energy_ev -28340.23188

PM7_Dipole_Debye 9.61719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.458

PM7_LUMO_Energy_ev -3.351

PM7_COSMO_Area_square_ang 316.22

PM7_COSMO_Volue_cubic_ang 393.46

PM7_Electron_Affinity_ev 3.351

PM7_Ionization_Energy_ev 12.458

PM7_Energy_Gap_ev 9.107

PM7_Global_Hardness_ev 4.5535

PM7_Global_Softness_ev 0.21961128802020424

PM7_Chemical_Potential_ev -7.9045

PM7_Electronigativity_ev 7.9045

PM7_Back_Donation_Energy_ev -1.138375

PM7_Electrophilicity_ev 6.8607796475238825

OPENEYE_Name diethyl-[2-(1-phenylcyclopentanecarbonyl)oxyethyl]ammonium

SMILES c1ccc(cc1)C2(CCCC2)C(=O)OCC[NH+](CC)CC

Canonical_SMILES CC[NH+](CCOC(=O)C1(CCCC1)c1ccccc1)CC

InChI 1/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3/p+1/fC18H28NO2/h19H/q+1

InChI_3D 1S/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,15,16,1,2,3,8,9,4,5,10,11,17,18,6,7,12,19,20,21/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s6s7s10s11;;;s13;s14;;s17;s15s16s17;d7;s7s18;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.74,3.5739,0;1.4011,4.5689,0;.6578,5.2404,0;.9943,3.6539,0;-.2119,4.7379,0;0,3.7604,0;-4.9148,.3513,0;-7.1165,2.1269,0;-5.0213,1.3456,0;-6.1222,2.2334,0;-4.1335,2.4465,0;-3.1392,2.553,0;-5.1278,2.3399,0;-2.3295,4.3818,0;-2.1449,2.6596,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6953,4.9732,0;1.834,4.3189,0;.3641,5.645,0;1.0297,5.5746,0;1.4698,3.4992,0;.8898,3.1649,0;-.687,4.5821,0;-.416,5.1944,0;-4.4176,.4046,0;-5.4119,.2981,0;-4.8615,-.1458,0;-7.0632,1.6297,0;-7.1697,2.624,0;-7.6136,2.0736,0;-5.5185,1.2924,0;-4.5241,1.3989,0;-6.1754,2.7306,0;-6.0689,1.7363,0;-4.0803,1.9493,0;-4.1868,2.9436,0;-3.1925,3.0502,0;-3.086,2.0559,0;-5.1811,2.8371,0;

Duplicates DB11504_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11504_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11504_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11504_p7.sdf

Formula	C₁₈H₂₈NO₂
MW	290.42
InChIKey	OFAIGZWCDGNZGT-WIPJQKEVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	1.9663
PSA	30.74
MR	87.4927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.67202
PM7_Total_Energy_ev	-3360.0377
PM7_Electronic_Energy_ev	-28340.23188
PM7_Dipole_Debye	9.61719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.458
PM7_LUMO_Energy_ev	-3.351
PM7_COSMO_Area_square_ang	316.22
PM7_COSMO_Volue_cubic_ang	393.46
PM7_Electron_Affinity_ev	3.351
PM7_Ionization_Energy_ev	12.458
PM7_Energy_Gap_ev	9.107
PM7_Global_Hardness_ev	4.5535
PM7_Global_Softness_ev	0.21961128802020424
PM7_Chemical_Potential_ev	-7.9045
PM7_Electronigativity_ev	7.9045
PM7_Back_Donation_Energy_ev	-1.138375
PM7_Electrophilicity_ev	6.8607796475238825
OPENEYE_Name	diethyl-[2-(1-phenylcyclopentanecarbonyl)oxyethyl]ammonium
SMILES	c1ccc(cc1)C2(CCCC2)C(=O)OCC[NH+](CC)CC
Canonical_SMILES	CC[NH+](CCOC(=O)C1(CCCC1)c1ccccc1)CC
InChI	1/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3/p+1/fC18H28NO2/h19H/q+1
InChI_3D	1S/C18H27NO2/c1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,15,16,1,2,3,8,9,4,5,10,11,17,18,6,7,12,19,20,21/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s6s7s10s11;;;s13;s14;;s17;s15s16s17;d7;s7s18;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.74,3.5739,0;1.4011,4.5689,0;.6578,5.2404,0;.9943,3.6539,0;-.2119,4.7379,0;0,3.7604,0;-4.9148,.3513,0;-7.1165,2.1269,0;-5.0213,1.3456,0;-6.1222,2.2334,0;-4.1335,2.4465,0;-3.1392,2.553,0;-5.1278,2.3399,0;-2.3295,4.3818,0;-2.1449,2.6596,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.6953,4.9732,0;1.834,4.3189,0;.3641,5.645,0;1.0297,5.5746,0;1.4698,3.4992,0;.8898,3.1649,0;-.687,4.5821,0;-.416,5.1944,0;-4.4176,.4046,0;-5.4119,.2981,0;-4.8615,-.1458,0;-7.0632,1.6297,0;-7.1697,2.624,0;-7.6136,2.0736,0;-5.5185,1.2924,0;-4.5241,1.3989,0;-6.1754,2.7306,0;-6.0689,1.7363,0;-4.0803,1.9493,0;-4.1868,2.9436,0;-3.1925,3.0502,0;-3.086,2.0559,0;-5.1811,2.8371,0;
Duplicates	DB11504_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11504_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11504_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11504_p7.sdf