CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15888_p7 (12644)

Formula C₂₁H₂₆NO₃

MW 340.44

InChIKey RZWPJFMNFATBEG-RZEMPZOUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 3.1037

PSA 50.97

MR 102.341

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.21664

PM7_Total_Energy_ev -3995.85845

PM7_Electronic_Energy_ev -34391.74084

PM7_Dipole_Debye 12.61011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.021

PM7_LUMO_Energy_ev -3.581

PM7_COSMO_Area_square_ang 342.76

PM7_COSMO_Volue_cubic_ang 434.93

PM7_Electron_Affinity_ev 3.581

PM7_Ionization_Energy_ev 12.021

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -7.801

PM7_Electronigativity_ev 7.801

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 7.210379265402843

OPENEYE_Name 2-piperidin-1-ium-1-ylethyl 2-hydroxy-2,2-diphenyl-acetate

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)OCC[NH+]3CCCCC3)O

Canonical_SMILES O=C(C(c1ccccc1)(c1ccccc1)O)OCC[NH+]1CCCCC1

InChI 1/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2/p+1/fC21H26NO3/h22H/q+1

InChI_3D 1S/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2/p+1

AuxInfo 1/1/N:1,2,14,3,4,5,6,15,16,7,8,9,10,17,18,19,20,11,12,13,21,22,23,24,25/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;;s19;s11s12s13;s17s18s19;d13;s21;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s22;/rC:-1.169,7.8903,0;-6.9207,3.0447,0;-.9905,6.9063,0;-2.1084,8.2332,0;-7.0992,4.0287,0;-5.9813,2.7018,0;-1.7593,6.2587,0;-2.8771,7.5856,0;-6.3304,4.6763,0;-5.2126,3.3494,0;-2.7065,6.595,0;-5.3832,4.34,0;-3.4006,4.7027,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-4.0449,5.4675,0;0,2.0104,0;-3.7407,3.7624,0;-4.6892,6.2323,0;-2.4161,4.8783,0;-.7866,8.2125,0;-7.3031,2.7226,0;-.5201,6.7369,0;-2.1955,8.7256,0;-7.5696,4.1981,0;-5.8943,2.2094,0;-1.67,5.7667,0;-3.3468,7.7571,0;-6.4197,5.1683,0;-4.7429,3.178,0;.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;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-5.1814,6.1445,0;.3221,2.3928,0;

Duplicates DB15888_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15888_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15888_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15888_p7.sdf

Formula	C₂₁H₂₆NO₃
MW	340.44
InChIKey	RZWPJFMNFATBEG-RZEMPZOUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	3.1037
PSA	50.97
MR	102.341
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.21664
PM7_Total_Energy_ev	-3995.85845
PM7_Electronic_Energy_ev	-34391.74084
PM7_Dipole_Debye	12.61011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.021
PM7_LUMO_Energy_ev	-3.581
PM7_COSMO_Area_square_ang	342.76
PM7_COSMO_Volue_cubic_ang	434.93
PM7_Electron_Affinity_ev	3.581
PM7_Ionization_Energy_ev	12.021
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-7.801
PM7_Electronigativity_ev	7.801
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	7.210379265402843
OPENEYE_Name	2-piperidin-1-ium-1-ylethyl 2-hydroxy-2,2-diphenyl-acetate
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OCC[NH+]3CCCCC3)O
Canonical_SMILES	O=C(C(c1ccccc1)(c1ccccc1)O)OCC[NH+]1CCCCC1
InChI	1/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2/p+1/fC21H26NO3/h22H/q+1
InChI_3D	1S/C21H25NO3/c23-20(25-17-16-22-14-8-3-9-15-22)21(24,18-10-4-1-5-11-18)19-12-6-2-7-13-19/h1-2,4-7,10-13,24H,3,8-9,14-17H2/p+1
AuxInfo	1/1/N:1,2,14,3,4,5,6,15,16,7,8,9,10,17,18,19,20,11,12,13,21,22,23,24,25/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(18,19)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;;s19;s11s12s13;s17s18s19;d13;s21;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s22;/rC:-1.169,7.8903,0;-6.9207,3.0447,0;-.9905,6.9063,0;-2.1084,8.2332,0;-7.0992,4.0287,0;-5.9813,2.7018,0;-1.7593,6.2587,0;-2.8771,7.5856,0;-6.3304,4.6763,0;-5.2126,3.3494,0;-2.7065,6.595,0;-5.3832,4.34,0;-3.4006,4.7027,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-4.0449,5.4675,0;0,2.0104,0;-3.7407,3.7624,0;-4.6892,6.2323,0;-2.4161,4.8783,0;-.7866,8.2125,0;-7.3031,2.7226,0;-.5201,6.7369,0;-2.1955,8.7256,0;-7.5696,4.1981,0;-5.8943,2.2094,0;-1.67,5.7667,0;-3.3468,7.7571,0;-6.4197,5.1683,0;-4.7429,3.178,0;.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;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-5.1814,6.1445,0;.3221,2.3928,0;
Duplicates	DB15888_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15888_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15888_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15888_p7.sdf