CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191933_s0_p0 (2534283)

Formula C₂₃H₂₈N₂O₃

MW 380.49

InChIKey NKJZSCXTPVDYEV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 3.4905

PSA 51.66

MR 113.101

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.32907

PM7_Total_Energy_ev -4460.34024

PM7_Electronic_Energy_ev -36559.05656

PM7_Dipole_Debye 5.3587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 419.01

PM7_COSMO_Volue_cubic_ang 471.88

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 8.226

PM7_Global_Hardness_ev 4.113

PM7_Global_Softness_ev 0.24313153415998054

PM7_Chemical_Potential_ev -4.773

PM7_Electronigativity_ev 4.773

PM7_Back_Donation_Energy_ev -1.02825

PM7_Electrophilicity_ev 2.7694540481400436

OPENEYE_Name (2~{S})-5-methoxy-6-[2-(1-piperidyl)ethoxy]-2-(4-pyridylmethyl)indan-1-one

SMILES c1cnccc1CC2C(=O)c3cc(c(cc3C2)OC)OCCN4CCCCC4

Canonical_SMILES COc1cc2C[C@@H](C(=O)c2cc1OCCN1CCCCC1)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

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/t19-/m0/s1

AuxInfo 1/0/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)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;7.2421,-1.8059,0;7.4542,-2.7832,0;6.2915,-1.4954,0;6.7081,-3.4568,0;5.5454,-2.169,0;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;5.7499,-3.1532,0;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;7.3115,-1.3107,0;7.7418,-1.7873,0;7.9172,-2.5943,0;7.7201,-3.2066,0;5.8974,-1.1877,0;6.5265,-1.0541,0;7.1031,-3.7633,0;6.4757,-3.8995,0;5.0813,-2.3552,0;5.2807,-1.7449,0;-.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;

Duplicates CHEMBL5191933_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191933_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191933_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191933_s0_p0.sdf

Formula	C₂₃H₂₈N₂O₃
MW	380.49
InChIKey	NKJZSCXTPVDYEV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	3.4905
PSA	51.66
MR	113.101
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.32907
PM7_Total_Energy_ev	-4460.34024
PM7_Electronic_Energy_ev	-36559.05656
PM7_Dipole_Debye	5.3587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	419.01
PM7_COSMO_Volue_cubic_ang	471.88
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	8.226
PM7_Global_Hardness_ev	4.113
PM7_Global_Softness_ev	0.24313153415998054
PM7_Chemical_Potential_ev	-4.773
PM7_Electronigativity_ev	4.773
PM7_Back_Donation_Energy_ev	-1.02825
PM7_Electrophilicity_ev	2.7694540481400436
OPENEYE_Name	(2~{S})-5-methoxy-6-[2-(1-piperidyl)ethoxy]-2-(4-pyridylmethyl)indan-1-one
SMILES	c1cnccc1CC2C(=O)c3cc(c(cc3C2)OC)OCCN4CCCCC4
Canonical_SMILES	COc1cc2C[C@@H](C(=O)c2cc1OCCN1CCCCC1)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
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/t19-/m0/s1
AuxInfo	1/0/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)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;7.2421,-1.8059,0;7.4542,-2.7832,0;6.2915,-1.4954,0;6.7081,-3.4568,0;5.5454,-2.169,0;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;5.7499,-3.1532,0;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;7.3115,-1.3107,0;7.7418,-1.7873,0;7.9172,-2.5943,0;7.7201,-3.2066,0;5.8974,-1.1877,0;6.5265,-1.0541,0;7.1031,-3.7633,0;6.4757,-3.8995,0;5.0813,-2.3552,0;5.2807,-1.7449,0;-.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;
Duplicates	CHEMBL5191933_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191933_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191933_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191933_s0_p0.sdf