CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185208_p7 (2526971)

Formula C₂₈H₃₂N₃O₂S

MW 474.64

InChIKey NBPCQXRUEKYDML-NGSSZCBSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.38

logP 7.0245

PSA 75.64

MR 143.385

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.11391

PM7_Total_Energy_ev -5190.27689

PM7_Electronic_Energy_ev -47832.75573

PM7_Dipole_Debye 21.1458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.928

PM7_LUMO_Energy_ev -3.87

PM7_COSMO_Area_square_ang 490.01

PM7_COSMO_Volue_cubic_ang 577.56

PM7_Electron_Affinity_ev 3.87

PM7_Ionization_Energy_ev 11.928

PM7_Energy_Gap_ev 8.058

PM7_Global_Hardness_ev 4.029

PM7_Global_Softness_ev 0.2482005460412013

PM7_Chemical_Potential_ev -7.899

PM7_Electronigativity_ev 7.899

PM7_Back_Donation_Energy_ev -1.00725

PM7_Electrophilicity_ev 7.743137379002234

OPENEYE_Name 5-(4-isopropylsulfonylphenyl)-3-[(4-phenylpiperidin-1-ium-1-yl)methyl]-1~{H}-pyrrolo[2,3-b]pyridine

SMILES c1ccc(cc1)C2CC[NH+](CC2)Cc3c[nH]c4c3cc(cn4)c5ccc(cc5)S(=O)(=O)C(C)C

Canonical_SMILES CC(S(=O)(=O)c1ccc(cc1)c1cnc2c(c1)c(c[nH]2)C[N@@H+]1CC[C@H](CC1)c1ccccc1)C

InChI 1/C28H31N3O2S/c1-20(2)34(32,33)26-10-8-22(9-11-26)24-16-27-25(18-30-28(27)29-17-24)19-31-14-12-23(13-15-31)21-6-4-3-5-7-21/h3-11,16-18,20,23H,12-15,19H2,1-2H3,(H,29,30)/p+1/fC28H32N3O2S/h30-31H/q+1

InChI_3D 1S/C28H31N3O2S/c1-20(2)34(32,33)26-10-8-22(9-11-26)24-16-27-25(18-30-28(27)29-17-24)19-31-14-12-23(13-15-31)21-6-4-3-5-7-21/h3-11,16-18,20,23H,12-15,19H2,1-2H3,(H,29,30)/p+1

AuxInfo 1/1/N:25,26,1,2,3,6,7,4,5,8,9,20,21,22,23,10,11,12,27,28,16,14,24,15,17,18,13,19,29,30,31,32,33,34/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(32,33)/F:m/E:m/CRV:34.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;d10;s4d5;s10d11s14;d6s7;d12s13;s8d9;s13;;;s20;s21;s16s20s21;;;s17;s25s26;s11d19;s12s19;s22s23s27;;;s18s28d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s30;s31;/rC:6.4234,8.567,0;7.0925,7.8238,0;5.444,8.3648,0;-.8675,2.5033,0;-1.7306,.9982,0;6.779,6.8687,0;5.1305,7.4098,0;-1.7395,3.0034,0;-2.6026,1.4983,0;.868,1.5137,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;5.7965,6.6568,0;2.6938,1.3168,0;-2.6115,2.5034,0;1.736,-.0013,0;5.2865,3.9947,0;4.3701,5.4679,0;4.433,3.4638,0;3.5165,4.937,0;5.2507,4.9941,0;-5.2139,3.9958,0;-4.8439,2.6309,0;3.0029,2.2678,0;-4.3464,3.4984,0;.868,-.4979,0;2.6938,-.3126,0;3.5437,3.9322,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;6.5793,9.0421,0;7.5817,7.927,0;5.1111,8.7379,0;-.4348,2.7539,0;-1.7284,.4982,0;7.1136,6.4971,0;4.6409,7.3087,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;-.4327,-.2506,0;3.7858,.5022,0;5.7756,4.0986,0;5.4734,3.5309,0;4.0366,5.8405,0;4.6795,5.8607,0;4.7676,3.0922,0;4.1259,3.0692,0;3.0269,4.8359,0;3.3311,5.4013,0;5.7458,4.924,0;-4.9651,4.4296,0;-5.4626,3.5621,0;-5.6476,4.2446,0;-4.4101,2.3821,0;-5.2776,2.8796,0;-5.0926,2.1971,0;2.5273,2.4224,0;3.4784,2.1133,0;-4.0977,3.9321,0;2.8483,-.7881,0;3.0488,4.0037,0;

Duplicates CHEMBL5185208_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185208_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185208_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185208_p7.sdf

Formula	C₂₈H₃₂N₃O₂S
MW	474.64
InChIKey	NBPCQXRUEKYDML-NGSSZCBSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.38
logP	7.0245
PSA	75.64
MR	143.385
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.11391
PM7_Total_Energy_ev	-5190.27689
PM7_Electronic_Energy_ev	-47832.75573
PM7_Dipole_Debye	21.1458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.928
PM7_LUMO_Energy_ev	-3.87
PM7_COSMO_Area_square_ang	490.01
PM7_COSMO_Volue_cubic_ang	577.56
PM7_Electron_Affinity_ev	3.87
PM7_Ionization_Energy_ev	11.928
PM7_Energy_Gap_ev	8.058
PM7_Global_Hardness_ev	4.029
PM7_Global_Softness_ev	0.2482005460412013
PM7_Chemical_Potential_ev	-7.899
PM7_Electronigativity_ev	7.899
PM7_Back_Donation_Energy_ev	-1.00725
PM7_Electrophilicity_ev	7.743137379002234
OPENEYE_Name	5-(4-isopropylsulfonylphenyl)-3-[(4-phenylpiperidin-1-ium-1-yl)methyl]-1~{H}-pyrrolo[2,3-b]pyridine
SMILES	c1ccc(cc1)C2CC[NH+](CC2)Cc3c[nH]c4c3cc(cn4)c5ccc(cc5)S(=O)(=O)C(C)C
Canonical_SMILES	CC(S(=O)(=O)c1ccc(cc1)c1cnc2c(c1)c(c[nH]2)C[N@@H+]1CC[C@H](CC1)c1ccccc1)C
InChI	1/C28H31N3O2S/c1-20(2)34(32,33)26-10-8-22(9-11-26)24-16-27-25(18-30-28(27)29-17-24)19-31-14-12-23(13-15-31)21-6-4-3-5-7-21/h3-11,16-18,20,23H,12-15,19H2,1-2H3,(H,29,30)/p+1/fC28H32N3O2S/h30-31H/q+1
InChI_3D	1S/C28H31N3O2S/c1-20(2)34(32,33)26-10-8-22(9-11-26)24-16-27-25(18-30-28(27)29-17-24)19-31-14-12-23(13-15-31)21-6-4-3-5-7-21/h3-11,16-18,20,23H,12-15,19H2,1-2H3,(H,29,30)/p+1
AuxInfo	1/1/N:25,26,1,2,3,6,7,4,5,8,9,20,21,22,23,10,11,12,27,28,16,14,24,15,17,18,13,19,29,30,31,32,33,34/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(32,33)/F:m/E:m/CRV:34.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;d10;s4d5;s10d11s14;d6s7;d12s13;s8d9;s13;;;s20;s21;s16s20s21;;;s17;s25s26;s11d19;s12s19;s22s23s27;;;s18s28d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s30;s31;/rC:6.4234,8.567,0;7.0925,7.8238,0;5.444,8.3648,0;-.8675,2.5033,0;-1.7306,.9982,0;6.779,6.8687,0;5.1305,7.4098,0;-1.7395,3.0034,0;-2.6026,1.4983,0;.868,1.5137,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;5.7965,6.6568,0;2.6938,1.3168,0;-2.6115,2.5034,0;1.736,-.0013,0;5.2865,3.9947,0;4.3701,5.4679,0;4.433,3.4638,0;3.5165,4.937,0;5.2507,4.9941,0;-5.2139,3.9958,0;-4.8439,2.6309,0;3.0029,2.2678,0;-4.3464,3.4984,0;.868,-.4979,0;2.6938,-.3126,0;3.5437,3.9322,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;6.5793,9.0421,0;7.5817,7.927,0;5.1111,8.7379,0;-.4348,2.7539,0;-1.7284,.4982,0;7.1136,6.4971,0;4.6409,7.3087,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;-.4327,-.2506,0;3.7858,.5022,0;5.7756,4.0986,0;5.4734,3.5309,0;4.0366,5.8405,0;4.6795,5.8607,0;4.7676,3.0922,0;4.1259,3.0692,0;3.0269,4.8359,0;3.3311,5.4013,0;5.7458,4.924,0;-4.9651,4.4296,0;-5.4626,3.5621,0;-5.6476,4.2446,0;-4.4101,2.3821,0;-5.2776,2.8796,0;-5.0926,2.1971,0;2.5273,2.4224,0;3.4784,2.1133,0;-4.0977,3.9321,0;2.8483,-.7881,0;3.0488,4.0037,0;
Duplicates	CHEMBL5185208_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185208_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185208_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185208_p7.sdf