CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191933_s0_p7 (2534284)

Formula C₂₃H₂₉N₂O₃

MW 381.49

InChIKey NKJZSCXTPVDYEV-ANAAKZAYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

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 2.93

logP 3.7047

PSA 52.86

MR 114.063

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.53482

PM7_Total_Energy_ev -4467.65135

PM7_Electronic_Energy_ev -36850.75035

PM7_Dipole_Debye 26.94773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.171

PM7_LUMO_Energy_ev -3.901

PM7_COSMO_Area_square_ang 423.83

PM7_COSMO_Volue_cubic_ang 472.6

PM7_Electron_Affinity_ev 3.901

PM7_Ionization_Energy_ev 11.171

PM7_Energy_Gap_ev 7.27

PM7_Global_Hardness_ev 3.635

PM7_Global_Softness_ev 0.2751031636863824

PM7_Chemical_Potential_ev -7.536

PM7_Electronigativity_ev 7.536

PM7_Back_Donation_Energy_ev -0.90875

PM7_Electrophilicity_ev 7.8117325997248965

OPENEYE_Name (2~{S})-5-methoxy-6-(2-piperidin-1-ium-1-ylethoxy)-2-(4-pyridylmethyl)indan-1-one

SMILES c1cnccc1CC2C(=O)c3cc(c(cc3C2)OC)OCC[NH+]4CCCCC4

Canonical_SMILES COc1cc2C[C@@H](C(=O)c2cc1OCC[NH+]1CCCCC1)Cc1ccncc1

InChI 1/C23H28N2O3/c1-27-21-15-18-14-19(13-17-5-7-24-8-6-17)23(26)20(18)16-22(21)28-12-11-25-9-3-2-4-10-25/h5-8,15-16,19H,2-4,9-14H2,1H3/p+1/fC23H29N2O3/h25H/q+1

InChI_3D 1S/C23H28N2O3/c1-27-21-15-18-14-19(13-17-5-7-24-8-6-17)23(26)20(18)16-22(21)28-12-11-25-9-3-2-4-10-25/h5-8,15-16,19H,2-4,9-14H2,1H3/p+1/t19-/m0/s1

AuxInfo 1/1/N:20,14,15,16,1,2,5,6,17,18,22,23,21,13,4,3,9,8,19,7,11,10,12,24,25,26,27,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4s7;s1d2;s3;s4d10;s7;s8;;s14;s14;s15;s16;s12s13;;s9s19;;s22;s5d6;s17s18s22;d12;s11s20;s10s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:-.8675,.4975,0;.8675,.4975,0;2.361,-3.8777,0;.866,-5.2236,0;-.8675,1.5027,0;.8675,1.5027,0;1.4112,-3.5649,0;.6627,-4.2387,0;;2.5718,-4.8559,0;1.8243,-5.5289,0;1.0016,-2.6448,0;-.2093,-3.735,0;8.3158,-2.5816,0;7.8484,-3.4656,0;7.7889,-1.7317,0;6.8438,-3.5001,0;6.7842,-1.7661,0;0,-2.75,0;2.9869,-6.8127,0;0,-1,0;5.0077,-3.8233,0;4.2655,-4.4935,0;0,2.0104,0;6.3066,-2.6505,0;1.5017,-1.7788,0;2.035,-6.5064,0;3.5232,-5.1636,0;-1.3001,.2469,0;1.3001,.2469,0;2.7328,-3.5433,0;.4945,-5.5582,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4127,-4.1918,0;-.6848,-3.5805,0;8.6879,-2.2476,0;8.7099,-2.8893,0;8.3241,-3.6195,0;7.779,-3.9608,0;7.6857,-1.2424,0;8.2529,-1.5455,0;6.9484,-3.9891,0;6.3808,-3.689,0;6.3094,-1.6095,0;6.8551,-1.2712,0;-.4973,-2.6978,0;3.1401,-6.3367,0;2.8338,-7.2887,0;3.4629,-6.9658,0;.5,-1,0;-.5,-1,0;4.6726,-3.4522,0;5.3428,-4.1944,0;4.6005,-4.8646,0;3.9304,-4.1223,0;5.9134,-2.3417,0;

Duplicates CHEMBL5191933_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191933_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191933_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191933_s0_p7.sdf

Formula	C₂₃H₂₉N₂O₃
MW	381.49
InChIKey	NKJZSCXTPVDYEV-ANAAKZAYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
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	2.93
logP	3.7047
PSA	52.86
MR	114.063
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.53482
PM7_Total_Energy_ev	-4467.65135
PM7_Electronic_Energy_ev	-36850.75035
PM7_Dipole_Debye	26.94773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.171
PM7_LUMO_Energy_ev	-3.901
PM7_COSMO_Area_square_ang	423.83
PM7_COSMO_Volue_cubic_ang	472.6
PM7_Electron_Affinity_ev	3.901
PM7_Ionization_Energy_ev	11.171
PM7_Energy_Gap_ev	7.27
PM7_Global_Hardness_ev	3.635
PM7_Global_Softness_ev	0.2751031636863824
PM7_Chemical_Potential_ev	-7.536
PM7_Electronigativity_ev	7.536
PM7_Back_Donation_Energy_ev	-0.90875
PM7_Electrophilicity_ev	7.8117325997248965
OPENEYE_Name	(2~{S})-5-methoxy-6-(2-piperidin-1-ium-1-ylethoxy)-2-(4-pyridylmethyl)indan-1-one
SMILES	c1cnccc1CC2C(=O)c3cc(c(cc3C2)OC)OCC[NH+]4CCCCC4
Canonical_SMILES	COc1cc2C[C@@H](C(=O)c2cc1OCC[NH+]1CCCCC1)Cc1ccncc1
InChI	1/C23H28N2O3/c1-27-21-15-18-14-19(13-17-5-7-24-8-6-17)23(26)20(18)16-22(21)28-12-11-25-9-3-2-4-10-25/h5-8,15-16,19H,2-4,9-14H2,1H3/p+1/fC23H29N2O3/h25H/q+1
InChI_3D	1S/C23H28N2O3/c1-27-21-15-18-14-19(13-17-5-7-24-8-6-17)23(26)20(18)16-22(21)28-12-11-25-9-3-2-4-10-25/h5-8,15-16,19H,2-4,9-14H2,1H3/p+1/t19-/m0/s1
AuxInfo	1/1/N:20,14,15,16,1,2,5,6,17,18,22,23,21,13,4,3,9,8,19,7,11,10,12,24,25,26,27,28/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;d4s7;s1d2;s3;s4d10;s7;s8;;s14;s14;s15;s16;s12s13;;s9s19;;s22;s5d6;s17s18s22;d12;s11s20;s10s23;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:-.8675,.4975,0;.8675,.4975,0;2.361,-3.8777,0;.866,-5.2236,0;-.8675,1.5027,0;.8675,1.5027,0;1.4112,-3.5649,0;.6627,-4.2387,0;;2.5718,-4.8559,0;1.8243,-5.5289,0;1.0016,-2.6448,0;-.2093,-3.735,0;8.3158,-2.5816,0;7.8484,-3.4656,0;7.7889,-1.7317,0;6.8438,-3.5001,0;6.7842,-1.7661,0;0,-2.75,0;2.9869,-6.8127,0;0,-1,0;5.0077,-3.8233,0;4.2655,-4.4935,0;0,2.0104,0;6.3066,-2.6505,0;1.5017,-1.7788,0;2.035,-6.5064,0;3.5232,-5.1636,0;-1.3001,.2469,0;1.3001,.2469,0;2.7328,-3.5433,0;.4945,-5.5582,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4127,-4.1918,0;-.6848,-3.5805,0;8.6879,-2.2476,0;8.7099,-2.8893,0;8.3241,-3.6195,0;7.779,-3.9608,0;7.6857,-1.2424,0;8.2529,-1.5455,0;6.9484,-3.9891,0;6.3808,-3.689,0;6.3094,-1.6095,0;6.8551,-1.2712,0;-.4973,-2.6978,0;3.1401,-6.3367,0;2.8338,-7.2887,0;3.4629,-6.9658,0;.5,-1,0;-.5,-1,0;4.6726,-3.4522,0;5.3428,-4.1944,0;4.6005,-4.8646,0;3.9304,-4.1223,0;5.9134,-2.3417,0;
Duplicates	CHEMBL5191933_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191933_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191933_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191933_s0_p7.sdf