CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189296_s0_p7 (2531357)

Formula C₂₈H₃₆NO₃

MW 434.6

InChIKey CEPISIRFHSRJHQ-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 53.77523

PM7_Total_Energy_ev -4990.83813

PM7_Electronic_Energy_ev -45981.15502

PM7_Dipole_Debye 20.08697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.055

PM7_LUMO_Energy_ev -3.719

PM7_COSMO_Area_square_ang 470.74

PM7_COSMO_Volue_cubic_ang 559.91

PM7_Electron_Affinity_ev 3.719

PM7_Ionization_Energy_ev 11.055

PM7_Energy_Gap_ev 7.336

PM7_Global_Hardness_ev 3.668

PM7_Global_Softness_ev 0.27262813522355506

PM7_Chemical_Potential_ev -7.387

PM7_Electronigativity_ev 7.387

PM7_Back_Donation_Energy_ev -0.917

PM7_Electrophilicity_ev 7.438354552889858

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

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

Canonical_SMILES COc1cc2C[C@@H](C(=O)c2cc1OC1CCCC1)C[C@@H]1CC[N@H+](CC1)Cc1ccccc1

InChI 1/C28H35NO3/c1-31-26-17-22-16-23(28(30)25(22)18-27(26)32-24-9-5-6-10-24)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/c1-31-26-17-22-16-23(28(30)25(22)18-27(26)32-24-9-5-6-10-24)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-/m0/s1

AuxInfo 1/1/N:26,1,2,3,15,16,4,5,17,18,19,20,21,22,28,14,7,6,27,24,10,9,23,25,8,12,11,13,29,30,32,31/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;s11s25;s12s26;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;3.1597,-5.1355,0;1.1494,-5.0632,0;2.6946,-4.2502,0;1.6882,-4.214,0;-1.7718,4.1135,0;2.6309,-5.9851,0;1.6258,-5.9489,0;3.0402,-3.3042,0;1.4118,-3.2457,0;5.6093,-8.3565,0;6.306,-7.6369,0;4.7088,-7.9184,0;5.8339,-6.7503,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2472,-2.6833,0;;4.8497,-6.9283,0;1.1723,-8.3168,0;-1.1275,3.3488,0;1.1236,-1.3417,0;0,2.0104,0;4.0017,-3.0297,0;3.1007,-6.8678,0;.7012,-7.4347,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;3.6594,-5.1538,0;.6497,-5.0452,0;.948,-3.4324,0;1.1775,-2.804,0;6.0031,-8.6645,0;5.3444,-8.7805,0;6.7206,-7.3573,0;6.6272,-8.0201,0;4.5379,-8.3882,0;4.2238,-7.797,0;5.6946,-6.2701,0;6.2972,-6.5621,0;-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;4.8136,-6.4296,0;1.6133,-8.0812,0;.7313,-8.5523,0;1.4078,-8.7578,0;-.7451,3.6709,0;-1.5099,3.0266,0;.7402,-1.6627,0;1.5069,-1.0206,0;.3221,2.3928,0;

Duplicates CHEMBL5189296_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189296_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189296_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189296_s0_p7.sdf

Formula	C₂₈H₃₆NO₃
MW	434.6
InChIKey	CEPISIRFHSRJHQ-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	53.77523
PM7_Total_Energy_ev	-4990.83813
PM7_Electronic_Energy_ev	-45981.15502
PM7_Dipole_Debye	20.08697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.055
PM7_LUMO_Energy_ev	-3.719
PM7_COSMO_Area_square_ang	470.74
PM7_COSMO_Volue_cubic_ang	559.91
PM7_Electron_Affinity_ev	3.719
PM7_Ionization_Energy_ev	11.055
PM7_Energy_Gap_ev	7.336
PM7_Global_Hardness_ev	3.668
PM7_Global_Softness_ev	0.27262813522355506
PM7_Chemical_Potential_ev	-7.387
PM7_Electronigativity_ev	7.387
PM7_Back_Donation_Energy_ev	-0.917
PM7_Electrophilicity_ev	7.438354552889858
OPENEYE_Name	(2~{S})-2-[(1-benzylpiperidin-1-ium-4-yl)methyl]-6-(cyclopentoxy)-5-methoxy-indan-1-one
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)CC3C(=O)c4cc(c(cc4C3)OC)OC5CCCC5
Canonical_SMILES	COc1cc2C[C@@H](C(=O)c2cc1OC1CCCC1)C[C@@H]1CC[N@H+](CC1)Cc1ccccc1
InChI	1/C28H35NO3/c1-31-26-17-22-16-23(28(30)25(22)18-27(26)32-24-9-5-6-10-24)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/c1-31-26-17-22-16-23(28(30)25(22)18-27(26)32-24-9-5-6-10-24)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-/m0/s1
AuxInfo	1/1/N:26,1,2,3,15,16,4,5,17,18,19,20,21,22,28,14,7,6,27,24,10,9,23,25,8,12,11,13,29,30,32,31/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;s11s25;s12s26;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;3.1597,-5.1355,0;1.1494,-5.0632,0;2.6946,-4.2502,0;1.6882,-4.214,0;-1.7718,4.1135,0;2.6309,-5.9851,0;1.6258,-5.9489,0;3.0402,-3.3042,0;1.4118,-3.2457,0;5.6093,-8.3565,0;6.306,-7.6369,0;4.7088,-7.9184,0;5.8339,-6.7503,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2472,-2.6833,0;;4.8497,-6.9283,0;1.1723,-8.3168,0;-1.1275,3.3488,0;1.1236,-1.3417,0;0,2.0104,0;4.0017,-3.0297,0;3.1007,-6.8678,0;.7012,-7.4347,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;3.6594,-5.1538,0;.6497,-5.0452,0;.948,-3.4324,0;1.1775,-2.804,0;6.0031,-8.6645,0;5.3444,-8.7805,0;6.7206,-7.3573,0;6.6272,-8.0201,0;4.5379,-8.3882,0;4.2238,-7.797,0;5.6946,-6.2701,0;6.2972,-6.5621,0;-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;4.8136,-6.4296,0;1.6133,-8.0812,0;.7313,-8.5523,0;1.4078,-8.7578,0;-.7451,3.6709,0;-1.5099,3.0266,0;.7402,-1.6627,0;1.5069,-1.0206,0;.3221,2.3928,0;
Duplicates	CHEMBL5189296_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189296_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189296_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189296_s0_p7.sdf