CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185208_p0 (2526970)

Formula C₂₈H₃₁N₃O₂S

MW 473.63

InChIKey NBPCQXRUEKYDML-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.38

logP 6.8103

PSA 74.44

MR 142.423

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.64658

PM7_Total_Energy_ev -5182.72824

PM7_Electronic_Energy_ev -48197.37575

PM7_Dipole_Debye 9.0062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -0.722

PM7_COSMO_Area_square_ang 482.33

PM7_COSMO_Volue_cubic_ang 581.79

PM7_Electron_Affinity_ev 0.722

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 8.12

PM7_Global_Hardness_ev 4.06

PM7_Global_Softness_ev 0.24630541871921183

PM7_Chemical_Potential_ev -4.782

PM7_Electronigativity_ev 4.782

PM7_Back_Donation_Energy_ev -1.015

PM7_Electrophilicity_ev 2.816197536945813

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

SMILES c1ccc(cc1)C2CCN(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)CN1CCC(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)/f/h30H

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)

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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.528,8.6189,0;3.5186,8.4816,0;1.9093,7.8332,0;-.8675,2.5033,0;-1.7306,.9982,0;3.8942,7.5492,0;2.2849,6.9009,0;-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;3.2793,6.7541,0;2.6938,1.3168,0;-2.6115,2.5034,0;1.736,-.0013,0;4.6045,4.3896,0;2.9544,4.9258,0;4.2938,3.4336,0;2.6438,3.9698,0;3.9332,5.1309,0;-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;3.3119,3.2189,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;2.3412,9.0826,0;3.8263,8.8757,0;1.4143,7.904,0;-.4348,2.7539,0;-1.7284,.4982,0;4.3895,7.4806,0;1.9755,6.5081,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;-.4327,-.2506,0;3.7858,.5022,0;4.9116,4.7842,0;5.0462,4.1553,0;2.4594,4.9959,0;2.938,5.4256,0;4.7891,3.365,0;4.3132,2.934,0;2.3344,3.5771,0;2.2028,4.2055,0;4.357,5.3962,0;-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;

Duplicates CHEMBL5185208_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185208_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185208_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185208_p0.sdf

Formula	C₂₈H₃₁N₃O₂S
MW	473.63
InChIKey	NBPCQXRUEKYDML-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.38
logP	6.8103
PSA	74.44
MR	142.423
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.64658
PM7_Total_Energy_ev	-5182.72824
PM7_Electronic_Energy_ev	-48197.37575
PM7_Dipole_Debye	9.0062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-0.722
PM7_COSMO_Area_square_ang	482.33
PM7_COSMO_Volue_cubic_ang	581.79
PM7_Electron_Affinity_ev	0.722
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	8.12
PM7_Global_Hardness_ev	4.06
PM7_Global_Softness_ev	0.24630541871921183
PM7_Chemical_Potential_ev	-4.782
PM7_Electronigativity_ev	4.782
PM7_Back_Donation_Energy_ev	-1.015
PM7_Electrophilicity_ev	2.816197536945813
OPENEYE_Name	5-(4-isopropylsulfonylphenyl)-3-[(4-phenyl-1-piperidyl)methyl]-1~{H}-pyrrolo[2,3-b]pyridine
SMILES	c1ccc(cc1)C2CCN(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)CN1CCC(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)/f/h30H
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)
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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:2.528,8.6189,0;3.5186,8.4816,0;1.9093,7.8332,0;-.8675,2.5033,0;-1.7306,.9982,0;3.8942,7.5492,0;2.2849,6.9009,0;-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;3.2793,6.7541,0;2.6938,1.3168,0;-2.6115,2.5034,0;1.736,-.0013,0;4.6045,4.3896,0;2.9544,4.9258,0;4.2938,3.4336,0;2.6438,3.9698,0;3.9332,5.1309,0;-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;3.3119,3.2189,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;2.3412,9.0826,0;3.8263,8.8757,0;1.4143,7.904,0;-.4348,2.7539,0;-1.7284,.4982,0;4.3895,7.4806,0;1.9755,6.5081,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;-.4327,-.2506,0;3.7858,.5022,0;4.9116,4.7842,0;5.0462,4.1553,0;2.4594,4.9959,0;2.938,5.4256,0;4.7891,3.365,0;4.3132,2.934,0;2.3344,3.5771,0;2.2028,4.2055,0;4.357,5.3962,0;-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;
Duplicates	CHEMBL5185208_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185208_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185208_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185208_p0.sdf