CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15947_p7 (12673)

Formula C₂₂H₂₆NO₄

MW 368.45

InChIKey NZHMAQSCHUSSSJ-YFSRTTABNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 3.721

PSA 57.04

MR 108.59

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.15692

PM7_Total_Energy_ev -4413.39454

PM7_Electronic_Energy_ev -35365.38553

PM7_Dipole_Debye 27.46038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.696

PM7_LUMO_Energy_ev -4.036

PM7_COSMO_Area_square_ang 398.08

PM7_COSMO_Volue_cubic_ang 458.62

PM7_Electron_Affinity_ev 4.036

PM7_Ionization_Energy_ev 11.696

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -7.866

PM7_Electronigativity_ev 7.866

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 8.077539947780679

OPENEYE_Name methyl 2-[4-(2-piperidin-1-ium-1-ylethoxy)benzoyl]benzoate

SMILES c1ccc(c(c1)C(=O)c2ccc(cc2)OCC[NH+]3CCCCC3)C(=O)OC

Canonical_SMILES COC(=O)c1ccccc1C(=O)c1ccc(cc1)OCC[NH+]1CCCCC1

InChI 1/C22H25NO4/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3/p+1/fC22H26NO4/h23H/q+1

InChI_3D 1S/C22H25NO4/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3/p+1

AuxInfo 1/1/N:20,15,1,2,16,17,3,4,5,6,7,8,18,19,21,22,9,12,10,11,13,14,23,24,25,27,26/E:(5,6)(9,10)(11,12)(13,14)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s7d8;s9s10;s11;;s15;s15;s16;s17;;;s21;s18s19s21;d13;d14;s12s22;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;/rC:1.8176,8.9353,0;2.1633,9.8737,0;.8331,8.7597,0;1.5179,10.6443,0;-2.377,7.5365,0;-.7455,6.9463,0;-2.719,6.5912,0;-1.0875,6.001,0;-1.392,7.7092,0;.1877,9.5304,0;.5268,10.4766,0;-2.0759,5.8187,0;-.7968,9.3548,0;-.1152,11.2433,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.4143,12.9493,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-1.441,10.1196,0;-1.1002,11.0706,0;-2.4161,4.8783,0;.2278,12.1827,0;2.1386,8.552,0;2.6559,9.9593,0;.6623,8.2898,0;1.6908,11.1135,0;-2.6986,7.9193,0;-.2534,7.0348,0;-3.2115,6.5049,0;-.7642,5.6196,0;.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;-.0309,13.2703,0;-.7976,12.6283,0;-.7353,13.3327,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;.3221,2.3928,0;

Duplicates DB15947_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15947_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15947_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15947_p7.sdf

Formula	C₂₂H₂₆NO₄
MW	368.45
InChIKey	NZHMAQSCHUSSSJ-YFSRTTABNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	3.721
PSA	57.04
MR	108.59
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.15692
PM7_Total_Energy_ev	-4413.39454
PM7_Electronic_Energy_ev	-35365.38553
PM7_Dipole_Debye	27.46038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.696
PM7_LUMO_Energy_ev	-4.036
PM7_COSMO_Area_square_ang	398.08
PM7_COSMO_Volue_cubic_ang	458.62
PM7_Electron_Affinity_ev	4.036
PM7_Ionization_Energy_ev	11.696
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-7.866
PM7_Electronigativity_ev	7.866
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	8.077539947780679
OPENEYE_Name	methyl 2-[4-(2-piperidin-1-ium-1-ylethoxy)benzoyl]benzoate
SMILES	c1ccc(c(c1)C(=O)c2ccc(cc2)OCC[NH+]3CCCCC3)C(=O)OC
Canonical_SMILES	COC(=O)c1ccccc1C(=O)c1ccc(cc1)OCC[NH+]1CCCCC1
InChI	1/C22H25NO4/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3/p+1/fC22H26NO4/h23H/q+1
InChI_3D	1S/C22H25NO4/c1-26-22(25)20-8-4-3-7-19(20)21(24)17-9-11-18(12-10-17)27-16-15-23-13-5-2-6-14-23/h3-4,7-12H,2,5-6,13-16H2,1H3/p+1
AuxInfo	1/1/N:20,15,1,2,16,17,3,4,5,6,7,8,18,19,21,22,9,12,10,11,13,14,23,24,25,27,26/E:(5,6)(9,10)(11,12)(13,14)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;s5d6;d3;d4s10;s7d8;s9s10;s11;;s15;s15;s16;s17;;;s21;s18s19s21;d13;d14;s12s22;s14s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;/rC:1.8176,8.9353,0;2.1633,9.8737,0;.8331,8.7597,0;1.5179,10.6443,0;-2.377,7.5365,0;-.7455,6.9463,0;-2.719,6.5912,0;-1.0875,6.001,0;-1.392,7.7092,0;.1877,9.5304,0;.5268,10.4766,0;-2.0759,5.8187,0;-.7968,9.3548,0;-.1152,11.2433,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.4143,12.9493,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;-1.441,10.1196,0;-1.1002,11.0706,0;-2.4161,4.8783,0;.2278,12.1827,0;2.1386,8.552,0;2.6559,9.9593,0;.6623,8.2898,0;1.6908,11.1135,0;-2.6986,7.9193,0;-.2534,7.0348,0;-3.2115,6.5049,0;-.7642,5.6196,0;.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;-.0309,13.2703,0;-.7976,12.6283,0;-.7353,13.3327,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;.3221,2.3928,0;
Duplicates	DB15947_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15947_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15947_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15947_p7.sdf