CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191606_s0_p7 (2533944)

Formula C₂₅H₃₂NO₄

MW 410.53

InChIKey NIFLUKKUGOFSQK-NAQXDBQDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 4.3183

PSA 49.2

MR 122.76

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.82519

PM7_Total_Energy_ev -4862.84216

PM7_Electronic_Energy_ev -40944.45461

PM7_Dipole_Debye 26.76382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.202

PM7_LUMO_Energy_ev -3.848

PM7_COSMO_Area_square_ang 458.12

PM7_COSMO_Volue_cubic_ang 510.53

PM7_Electron_Affinity_ev 3.848

PM7_Ionization_Energy_ev 10.202

PM7_Energy_Gap_ev 6.354

PM7_Global_Hardness_ev 3.177

PM7_Global_Softness_ev 0.3147623544224111

PM7_Chemical_Potential_ev -7.025

PM7_Electronigativity_ev 7.025

PM7_Back_Donation_Energy_ev -0.79425

PM7_Electrophilicity_ev 7.76685945860875

OPENEYE_Name (2~{S})-5-methoxy-2-[(4-methoxyphenyl)methyl]-6-(2-piperidin-1-ium-1-ylethoxy)indan-1-one

SMILES c1cc(ccc1CC2C(=O)c3cc(c(cc3C2)OC)OCC[NH+]4CCCCC4)OC

Canonical_SMILES COc1ccc(cc1)C[C@H]1Cc2c(C1=O)cc(c(c2)OC)OCC[NH+]1CCCCC1

InChI 1/C25H31NO4/c1-28-21-8-6-18(7-9-21)14-20-15-19-16-23(29-2)24(17-22(19)25(20)27)30-13-12-26-10-4-3-5-11-26/h6-9,16-17,20H,3-5,10-15H2,1-2H3/p+1/fC25H32NO4/h26H/q+1

InChI_3D 1S/C25H31NO4/c1-28-21-8-6-18(7-9-21)14-20-15-19-16-23(29-2)24(17-22(19)25(20)27)30-13-12-26-10-4-3-5-11-26/h6-9,16-17,20H,3-5,10-15H2,1-2H3/p+1/t20-/m0/s1

AuxInfo 1/1/N:21,22,15,16,17,1,2,3,4,18,19,24,25,23,14,6,5,9,8,20,10,7,12,11,13,26,27,28,29,30/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s3d4;s5;s6d11;s7;s8;;s15;s15;s16;s17;s13s14;;;s9s20;;s24;s18s19s24;d13;s10s21;s12s22;s11s25;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:2.9605,11.3029,0;2.7201,9.5846,0;3.956,11.1636,0;3.7156,9.4454,0;-.8359,6.701,0;-2.1298,8.2413,0;-.4907,7.6396,0;-1.1385,8.4107,0;2.3476,10.5127,0;4.3386,10.2342,0;-1.8208,6.524,0;-2.4678,7.2941,0;.4429,8.0173,0;-.6052,9.2649,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.372,9.022,0;5.9441,10.884,0;-3.7907,6.1761,0;.6145,10.7551,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;1.2912,7.4878,0;5.329,10.0956,0;-3.4519,7.117,0;-2.4161,4.8783,0;2.7722,11.7661,0;2.412,9.1909,0;4.2624,11.5587,0;3.9019,8.9813,0;-.5145,6.318,0;-2.4514,8.6241,0;-1.0547,9.4839,0;-.4345,9.7349,0;.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;.8718,9.0048,0;5.5499,11.1916,0;6.3383,10.5765,0;6.2517,11.2782,0;-3.3203,6.0068,0;-4.2611,6.3455,0;-3.9601,5.7057,0;.1193,10.8244,0;.6837,11.2503,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;.3221,2.3928,0;

Duplicates CHEMBL5191606_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191606_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191606_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191606_s0_p7.sdf

Formula	C₂₅H₃₂NO₄
MW	410.53
InChIKey	NIFLUKKUGOFSQK-NAQXDBQDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	4.3183
PSA	49.2
MR	122.76
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.82519
PM7_Total_Energy_ev	-4862.84216
PM7_Electronic_Energy_ev	-40944.45461
PM7_Dipole_Debye	26.76382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.202
PM7_LUMO_Energy_ev	-3.848
PM7_COSMO_Area_square_ang	458.12
PM7_COSMO_Volue_cubic_ang	510.53
PM7_Electron_Affinity_ev	3.848
PM7_Ionization_Energy_ev	10.202
PM7_Energy_Gap_ev	6.354
PM7_Global_Hardness_ev	3.177
PM7_Global_Softness_ev	0.3147623544224111
PM7_Chemical_Potential_ev	-7.025
PM7_Electronigativity_ev	7.025
PM7_Back_Donation_Energy_ev	-0.79425
PM7_Electrophilicity_ev	7.76685945860875
OPENEYE_Name	(2~{S})-5-methoxy-2-[(4-methoxyphenyl)methyl]-6-(2-piperidin-1-ium-1-ylethoxy)indan-1-one
SMILES	c1cc(ccc1CC2C(=O)c3cc(c(cc3C2)OC)OCC[NH+]4CCCCC4)OC
Canonical_SMILES	COc1ccc(cc1)C[C@H]1Cc2c(C1=O)cc(c(c2)OC)OCC[NH+]1CCCCC1
InChI	1/C25H31NO4/c1-28-21-8-6-18(7-9-21)14-20-15-19-16-23(29-2)24(17-22(19)25(20)27)30-13-12-26-10-4-3-5-11-26/h6-9,16-17,20H,3-5,10-15H2,1-2H3/p+1/fC25H32NO4/h26H/q+1
InChI_3D	1S/C25H31NO4/c1-28-21-8-6-18(7-9-21)14-20-15-19-16-23(29-2)24(17-22(19)25(20)27)30-13-12-26-10-4-3-5-11-26/h6-9,16-17,20H,3-5,10-15H2,1-2H3/p+1/t20-/m0/s1
AuxInfo	1/1/N:21,22,15,16,17,1,2,3,4,18,19,24,25,23,14,6,5,9,8,20,10,7,12,11,13,26,27,28,29,30/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s3d4;s5;s6d11;s7;s8;;s15;s15;s16;s17;s13s14;;;s9s20;;s24;s18s19s24;d13;s10s21;s12s22;s11s25;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;/rC:2.9605,11.3029,0;2.7201,9.5846,0;3.956,11.1636,0;3.7156,9.4454,0;-.8359,6.701,0;-2.1298,8.2413,0;-.4907,7.6396,0;-1.1385,8.4107,0;2.3476,10.5127,0;4.3386,10.2342,0;-1.8208,6.524,0;-2.4678,7.2941,0;.4429,8.0173,0;-.6052,9.2649,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.372,9.022,0;5.9441,10.884,0;-3.7907,6.1761,0;.6145,10.7551,0;-1.1275,3.3488,0;-1.7718,4.1135,0;0,2.0104,0;1.2912,7.4878,0;5.329,10.0956,0;-3.4519,7.117,0;-2.4161,4.8783,0;2.7722,11.7661,0;2.412,9.1909,0;4.2624,11.5587,0;3.9019,8.9813,0;-.5145,6.318,0;-2.4514,8.6241,0;-1.0547,9.4839,0;-.4345,9.7349,0;.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;.8718,9.0048,0;5.5499,11.1916,0;6.3383,10.5765,0;6.2517,11.2782,0;-3.3203,6.0068,0;-4.2611,6.3455,0;-3.9601,5.7057,0;.1193,10.8244,0;.6837,11.2503,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;.3221,2.3928,0;
Duplicates	CHEMBL5191606_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191606_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191606_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191606_s0_p7.sdf