CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00645_p7 (708)

Formula C₁₈H₂₈NO₂

MW 290.42

InChIKey BZEWSEKUUPWQDQ-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 5

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 3.93

logP 4.0763

PSA 30.74

MR 92.0512

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.05839

PM7_Total_Energy_ev -3359.77285

PM7_Electronic_Energy_ev -24594.32275

PM7_Dipole_Debye 18.31455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.53

PM7_LUMO_Energy_ev -3.686

PM7_COSMO_Area_square_ang 359.47

PM7_COSMO_Volue_cubic_ang 385.1

PM7_Electron_Affinity_ev 3.686

PM7_Ionization_Energy_ev 11.53

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -7.608

PM7_Electronigativity_ev 7.608

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 7.379100458949516

OPENEYE_Name 1-(4-butoxyphenyl)-3-piperidin-1-ium-1-yl-propan-1-one

SMILES c1cc(ccc1C(=O)CC[NH+]2CCCCC2)OCCCC

Canonical_SMILES CCCCOc1ccc(cc1)C(=O)CC[NH+]1CCCCC1

InChI 1/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3/p+1/fC18H28NO2/h19H/q+1

InChI_3D 1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3/p+1

AuxInfo 1/1/N:13,15,16,8,9,10,1,2,3,4,14,11,12,17,18,5,6,7,19,20,21/E:(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;;s7;s13;s15;s14;s16;s11s12s17;d7;s6s18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:-1.0909,5.9914,0;-2.7225,6.5816,0;-.749,6.9367,0;-2.3805,7.5269,0;-2.0759,5.8187,0;-1.392,7.7092,0;-2.4161,4.8783,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.886,9.3519,0;-1.7718,4.1135,0;1.9015,9.1763,0;.917,9.0007,0;-1.1275,3.3488,0;-.0674,8.8251,0;0,2.0104,0;-3.4006,4.7027,0;-1.0519,8.6496,0;-.7693,5.6086,0;-3.2146,6.4931,0;-.2565,7.023,0;-2.7038,7.9083,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.7982,9.8441,0;2.9738,8.8597,0;3.3782,9.4397,0;-1.3894,4.4357,0;-2.1542,3.7914,0;1.8137,9.6685,0;1.9893,8.6841,0;.8293,9.493,0;1.0048,8.5085,0;-.7451,3.6709,0;-1.5099,3.0266,0;-.1552,9.3174,0;.0204,8.3329,0;.3221,2.3928,0;

Duplicates DB00645_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00645_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00645_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00645_p7.sdf

Formula	C₁₈H₂₈NO₂
MW	290.42
InChIKey	BZEWSEKUUPWQDQ-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	5
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	3.93
logP	4.0763
PSA	30.74
MR	92.0512
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.05839
PM7_Total_Energy_ev	-3359.77285
PM7_Electronic_Energy_ev	-24594.32275
PM7_Dipole_Debye	18.31455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.53
PM7_LUMO_Energy_ev	-3.686
PM7_COSMO_Area_square_ang	359.47
PM7_COSMO_Volue_cubic_ang	385.1
PM7_Electron_Affinity_ev	3.686
PM7_Ionization_Energy_ev	11.53
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-7.608
PM7_Electronigativity_ev	7.608
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	7.379100458949516
OPENEYE_Name	1-(4-butoxyphenyl)-3-piperidin-1-ium-1-yl-propan-1-one
SMILES	c1cc(ccc1C(=O)CC[NH+]2CCCCC2)OCCCC
Canonical_SMILES	CCCCOc1ccc(cc1)C(=O)CC[NH+]1CCCCC1
InChI	1/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3/p+1/fC18H28NO2/h19H/q+1
InChI_3D	1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3/p+1
AuxInfo	1/1/N:13,15,16,8,9,10,1,2,3,4,14,11,12,17,18,5,6,7,19,20,21/E:(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;s8;s9;s10;;s7;s13;s15;s14;s16;s11s12s17;d7;s6s18;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;/rC:-1.0909,5.9914,0;-2.7225,6.5816,0;-.749,6.9367,0;-2.3805,7.5269,0;-2.0759,5.8187,0;-1.392,7.7092,0;-2.4161,4.8783,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.886,9.3519,0;-1.7718,4.1135,0;1.9015,9.1763,0;.917,9.0007,0;-1.1275,3.3488,0;-.0674,8.8251,0;0,2.0104,0;-3.4006,4.7027,0;-1.0519,8.6496,0;-.7693,5.6086,0;-3.2146,6.4931,0;-.2565,7.023,0;-2.7038,7.9083,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.7982,9.8441,0;2.9738,8.8597,0;3.3782,9.4397,0;-1.3894,4.4357,0;-2.1542,3.7914,0;1.8137,9.6685,0;1.9893,8.6841,0;.8293,9.493,0;1.0048,8.5085,0;-.7451,3.6709,0;-1.5099,3.0266,0;-.1552,9.3174,0;.0204,8.3329,0;.3221,2.3928,0;
Duplicates	DB00645_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00645_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00645_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00645_p7.sdf