CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198526_s0_p7 (2541449)

Formula C₂₈H₃₆NO₃

MW 434.6

InChIKey WQOYPLAIDVTSDH-WRPWMHBRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 1

XLogP3 0

XLogP 5.92

logP 5.826

PSA 39.97

MR 133.382

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.26339

PM7_Total_Energy_ev -4990.87017

PM7_Electronic_Energy_ev -45580.5048

PM7_Dipole_Debye 21.03466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.58

PM7_LUMO_Energy_ev -3.722

PM7_COSMO_Area_square_ang 474.6

PM7_COSMO_Volue_cubic_ang 560.25

PM7_Electron_Affinity_ev 3.722

PM7_Ionization_Energy_ev 10.58

PM7_Energy_Gap_ev 6.858

PM7_Global_Hardness_ev 3.429

PM7_Global_Softness_ev 0.2916302128900554

PM7_Chemical_Potential_ev -7.151

PM7_Electronigativity_ev 7.151

PM7_Back_Donation_Energy_ev -0.85725

PM7_Electrophilicity_ev 7.456518081073199

OPENEYE_Name (2~{R})-2-[(1-benzylpiperidin-1-ium-4-yl)methyl]-5-(cyclopentoxy)-6-methoxy-indan-1-one

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)CC3C(=O)c4cc(c(cc4C3)OC5CCCC5)OC

Canonical_SMILES COc1cc2c(cc1OC1CCCC1)C[C@H](C2=O)C[C@@H]1CC[N@H+](CC1)Cc1ccccc1

InChI 1/C28H35NO3/c1-31-26-18-25-22(17-27(26)32-24-9-5-6-10-24)16-23(28(25)30)15-20-11-13-29(14-12-20)19-21-7-3-2-4-8-21/h2-4,7-8,17-18,20,23-24H,5-6,9-16,19H2,1H3/p+1/fC28H36NO3/h29H/q+1

InChI_3D 1S/C28H35NO3/c1-31-26-18-25-22(17-27(26)32-24-9-5-6-10-24)16-23(28(25)30)15-20-11-13-29(14-12-20)19-21-7-3-2-4-8-21/h2-4,7-8,17-18,20,23-24H,5-6,9-16,19H2,1H3/p+1/t23-/m1/s1

AuxInfo 1/1/N:26,1,2,3,15,16,4,5,17,18,19,20,21,22,28,14,7,6,27,24,10,9,23,25,8,11,12,13,29,30,32,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;s8;s9;;s15;s15;s16;;;s19;s20;s13s14;s19s20;s17s18;;s10;s23s24;s21s22s27;d13;s12s25;s11s26;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;1.1611,-5.0637,0;3.1714,-5.1358,0;1.6885,-4.2141,0;2.6949,-4.2502,0;-1.7718,4.1135,0;1.6276,-5.949,0;2.6327,-5.9851,0;1.4117,-3.2458,0;3.04,-3.3041,0;2.9199,-9.7814,0;1.9332,-9.9531,0;3.0637,-8.7903,0;1.4652,-9.0643,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2472,-2.6833,0;;2.1657,-8.3503,0;.0963,-6.7586,0;-1.1275,3.3488,0;1.1236,-1.3417,0;0,2.0104,0;.4723,-2.9029,0;3.0988,-6.8698,0;1.0957,-6.7958,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;.6614,-5.0461,0;3.6711,-5.1537,0;3.4892,-3.5237,0;3.3054,-2.8804,0;2.9534,-10.2802,0;3.4196,-9.8007,0;1.4689,-10.1388,0;2.0696,-10.4342,0;3.5485,-8.913,0;3.236,-8.321,0;1.1464,-8.6792,0;1.0492,-9.3417,0;-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;2.5949,-2.324,0;-.321,-.3833,0;1.7735,-8.0402,0;.115,-6.259,0;.0777,-7.2583,0;-.4033,-6.74,0;-.7451,3.6709,0;-1.5099,3.0266,0;.7402,-1.6627,0;1.5069,-1.0206,0;.3221,2.3928,0;

Duplicates CHEMBL5198526_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198526_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198526_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198526_s0_p7.sdf

Formula	C₂₈H₃₆NO₃
MW	434.6
InChIKey	WQOYPLAIDVTSDH-WRPWMHBRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	1
XLogP3	0
XLogP	5.92
logP	5.826
PSA	39.97
MR	133.382
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.26339
PM7_Total_Energy_ev	-4990.87017
PM7_Electronic_Energy_ev	-45580.5048
PM7_Dipole_Debye	21.03466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.58
PM7_LUMO_Energy_ev	-3.722
PM7_COSMO_Area_square_ang	474.6
PM7_COSMO_Volue_cubic_ang	560.25
PM7_Electron_Affinity_ev	3.722
PM7_Ionization_Energy_ev	10.58
PM7_Energy_Gap_ev	6.858
PM7_Global_Hardness_ev	3.429
PM7_Global_Softness_ev	0.2916302128900554
PM7_Chemical_Potential_ev	-7.151
PM7_Electronigativity_ev	7.151
PM7_Back_Donation_Energy_ev	-0.85725
PM7_Electrophilicity_ev	7.456518081073199
OPENEYE_Name	(2~{R})-2-[(1-benzylpiperidin-1-ium-4-yl)methyl]-5-(cyclopentoxy)-6-methoxy-indan-1-one
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)CC3C(=O)c4cc(c(cc4C3)OC5CCCC5)OC
Canonical_SMILES	COc1cc2c(cc1OC1CCCC1)C[C@H](C2=O)C[C@@H]1CC[N@H+](CC1)Cc1ccccc1
InChI	1/C28H35NO3/c1-31-26-18-25-22(17-27(26)32-24-9-5-6-10-24)16-23(28(25)30)15-20-11-13-29(14-12-20)19-21-7-3-2-4-8-21/h2-4,7-8,17-18,20,23-24H,5-6,9-16,19H2,1H3/p+1/fC28H36NO3/h29H/q+1
InChI_3D	1S/C28H35NO3/c1-31-26-18-25-22(17-27(26)32-24-9-5-6-10-24)16-23(28(25)30)15-20-11-13-29(14-12-20)19-21-7-3-2-4-8-21/h2-4,7-8,17-18,20,23-24H,5-6,9-16,19H2,1H3/p+1/t23-/m1/s1
AuxInfo	1/1/N:26,1,2,3,15,16,4,5,17,18,19,20,21,22,28,14,7,6,27,24,10,9,23,25,8,11,12,13,29,30,32,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7s8;d4s5;s6;s7d11;s8;s9;;s15;s15;s16;;;s19;s20;s13s14;s19s20;s17s18;;s10;s23s24;s21s22s27;d13;s12s25;s11s26;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s26;s27;s27;s28;s28;s29;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;1.1611,-5.0637,0;3.1714,-5.1358,0;1.6885,-4.2141,0;2.6949,-4.2502,0;-1.7718,4.1135,0;1.6276,-5.949,0;2.6327,-5.9851,0;1.4117,-3.2458,0;3.04,-3.3041,0;2.9199,-9.7814,0;1.9332,-9.9531,0;3.0637,-8.7903,0;1.4652,-9.0643,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2472,-2.6833,0;;2.1657,-8.3503,0;.0963,-6.7586,0;-1.1275,3.3488,0;1.1236,-1.3417,0;0,2.0104,0;.4723,-2.9029,0;3.0988,-6.8698,0;1.0957,-6.7958,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;.6614,-5.0461,0;3.6711,-5.1537,0;3.4892,-3.5237,0;3.3054,-2.8804,0;2.9534,-10.2802,0;3.4196,-9.8007,0;1.4689,-10.1388,0;2.0696,-10.4342,0;3.5485,-8.913,0;3.236,-8.321,0;1.1464,-8.6792,0;1.0492,-9.3417,0;-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;2.5949,-2.324,0;-.321,-.3833,0;1.7735,-8.0402,0;.115,-6.259,0;.0777,-7.2583,0;-.4033,-6.74,0;-.7451,3.6709,0;-1.5099,3.0266,0;.7402,-1.6627,0;1.5069,-1.0206,0;.3221,2.3928,0;
Duplicates	CHEMBL5198526_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198526_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198526_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198526_s0_p7.sdf