CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108632_p7 (9250)

Formula C₂₃H₃₀NO₃

MW 368.49

InChIKey LFZDBHZKOZCYOU-OOTMIHQVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.67

logP 4.731

PSA 39.97

MR 113.416

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.00001

PM7_Total_Energy_ev -4295.11752

PM7_Electronic_Energy_ev -34662.88107

PM7_Dipole_Debye 17.8378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.347

PM7_LUMO_Energy_ev -3.862

PM7_COSMO_Area_square_ang 423.44

PM7_COSMO_Volue_cubic_ang 473.73

PM7_Electron_Affinity_ev 3.862

PM7_Ionization_Energy_ev 10.347

PM7_Energy_Gap_ev 6.485

PM7_Global_Hardness_ev 3.2425

PM7_Global_Softness_ev 0.3084040092521203

PM7_Chemical_Potential_ev -7.1045

PM7_Electronigativity_ev 7.1045

PM7_Back_Donation_Energy_ev -0.810625

PM7_Electrophilicity_ev 7.783179683885891

OPENEYE_Name 3-(1-benzylpiperidin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)propan-1-one

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)CCC(=O)c3ccc(c(c3)OC)OC

Canonical_SMILES COc1cc(ccc1OC)C(=O)CC[C@@H]1CC[N@H+](CC1)Cc1ccccc1

InChI 1/C23H29NO3/c1-26-22-11-9-20(16-23(22)27-2)21(25)10-8-18-12-14-24(15-13-18)17-19-6-4-3-5-7-19/h3-7,9,11,16,18H,8,10,12-15,17H2,1-2H3/p+1/fC23H30NO3/h24H/q+1

InChI_3D 1S/C23H29NO3/c1-26-22-11-9-20(16-23(22)27-2)21(25)10-8-18-12-14-24(15-13-18)17-19-6-4-3-5-7-19/h3-7,9,11,16,18H,8,10,12-15,17H2,1-2H3/p+1

AuxInfo 1/1/N:19,20,1,2,3,5,6,23,4,22,7,14,15,16,17,8,21,18,10,9,13,11,12,24,25,26,27/E:(4,5)(6,7)(12,13)(14,15)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;s9;;;s14;s15;s14s15;;;s10;s13;s18s22;s16s17s21;d13;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;2.2242,-4.007,0;-1.4355,5.0607,0;-2.7624,3.9429,0;1.8853,-4.9479,0;.5934,-3.4144,0;1.5832,-3.2394,0;-1.7718,4.1135,0;.8955,-5.1229,0;.2445,-4.357,0;1.9261,-2.3,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.2021,-6.8276,0;-1.0818,-5.471,0;-1.1275,3.3488,0;1.2841,-1.5333,0;.642,-.7667,0;0,2.0104,0;2.9111,-2.1273,0;.5567,-6.0637,0;-.7402,-4.5312,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;2.7165,-3.9199,0;-.9435,5.15,0;-2.9338,3.4732,0;2.2074,-5.3303,0;.2729,-3.0306,0;-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;-.321,-.3833,0;1.584,-6.5049,0;1.5248,-7.2095,0;.8202,-7.1503,0;-.6119,-5.6418,0;-1.5517,-5.3002,0;-1.2526,-5.941,0;-.7451,3.6709,0;-1.5099,3.0266,0;.9008,-1.8544,0;1.6674,-1.2123,0;1.0254,-.4456,0;.2587,-1.0877,0;.3221,2.3928,0;

Duplicates CHEMBL108632_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108632_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108632_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108632_p7.sdf

Formula	C₂₃H₃₀NO₃
MW	368.49
InChIKey	LFZDBHZKOZCYOU-OOTMIHQVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.67
logP	4.731
PSA	39.97
MR	113.416
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.00001
PM7_Total_Energy_ev	-4295.11752
PM7_Electronic_Energy_ev	-34662.88107
PM7_Dipole_Debye	17.8378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.347
PM7_LUMO_Energy_ev	-3.862
PM7_COSMO_Area_square_ang	423.44
PM7_COSMO_Volue_cubic_ang	473.73
PM7_Electron_Affinity_ev	3.862
PM7_Ionization_Energy_ev	10.347
PM7_Energy_Gap_ev	6.485
PM7_Global_Hardness_ev	3.2425
PM7_Global_Softness_ev	0.3084040092521203
PM7_Chemical_Potential_ev	-7.1045
PM7_Electronigativity_ev	7.1045
PM7_Back_Donation_Energy_ev	-0.810625
PM7_Electrophilicity_ev	7.783179683885891
OPENEYE_Name	3-(1-benzylpiperidin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)propan-1-one
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)CCC(=O)c3ccc(c(c3)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)C(=O)CC[C@@H]1CC[N@H+](CC1)Cc1ccccc1
InChI	1/C23H29NO3/c1-26-22-11-9-20(16-23(22)27-2)21(25)10-8-18-12-14-24(15-13-18)17-19-6-4-3-5-7-19/h3-7,9,11,16,18H,8,10,12-15,17H2,1-2H3/p+1/fC23H30NO3/h24H/q+1
InChI_3D	1S/C23H29NO3/c1-26-22-11-9-20(16-23(22)27-2)21(25)10-8-18-12-14-24(15-13-18)17-19-6-4-3-5-7-19/h3-7,9,11,16,18H,8,10,12-15,17H2,1-2H3/p+1
AuxInfo	1/1/N:19,20,1,2,3,5,6,23,4,22,7,14,15,16,17,8,21,18,10,9,13,11,12,24,25,26,27/E:(4,5)(6,7)(12,13)(14,15)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;s9;;;s14;s15;s14s15;;;s10;s13;s18s22;s16s17s21;d13;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;2.2242,-4.007,0;-1.4355,5.0607,0;-2.7624,3.9429,0;1.8853,-4.9479,0;.5934,-3.4144,0;1.5832,-3.2394,0;-1.7718,4.1135,0;.8955,-5.1229,0;.2445,-4.357,0;1.9261,-2.3,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.2021,-6.8276,0;-1.0818,-5.471,0;-1.1275,3.3488,0;1.2841,-1.5333,0;.642,-.7667,0;0,2.0104,0;2.9111,-2.1273,0;.5567,-6.0637,0;-.7402,-4.5312,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;2.7165,-3.9199,0;-.9435,5.15,0;-2.9338,3.4732,0;2.2074,-5.3303,0;.2729,-3.0306,0;-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;-.321,-.3833,0;1.584,-6.5049,0;1.5248,-7.2095,0;.8202,-7.1503,0;-.6119,-5.6418,0;-1.5517,-5.3002,0;-1.2526,-5.941,0;-.7451,3.6709,0;-1.5099,3.0266,0;.9008,-1.8544,0;1.6674,-1.2123,0;1.0254,-.4456,0;.2587,-1.0877,0;.3221,2.3928,0;
Duplicates	CHEMBL108632_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108632_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108632_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108632_p7.sdf