CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199758 (2542752)

Formula C₂₈H₃₂N₄O₃S

MW 504.65

InChIKey IPSRPGQASUVYGR-PUXXYCQMNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.21

logP 6.6599

PSA 103.54

MR 145.542

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.77463

PM7_Total_Energy_ev -5678.189

PM7_Electronic_Energy_ev -50045.14453

PM7_Dipole_Debye 11.71763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.112

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 527.29

PM7_COSMO_Volue_cubic_ang 604.85

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 8.112

PM7_Energy_Gap_ev 7.209

PM7_Global_Hardness_ev 3.6045

PM7_Global_Softness_ev 0.27743098904147595

PM7_Chemical_Potential_ev -4.5075

PM7_Electronigativity_ev 4.5075

PM7_Back_Donation_Energy_ev -0.901125

PM7_Electrophilicity_ev 2.8183598626716604

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

SMILES c1cc(ccc1c2cc3c(c[nH]c3nc2)C(=O)NCc4ccc(cc4)N(CC)CC)S(=O)(=O)C(C)C

Canonical_SMILES CCN(c1ccc(cc1)CNC(=O)c1c[nH]c2c1cc(cn2)c1ccc(cc1)S(=O)(=O)C(C)C)CC

InChI 1/C28H32N4O3S/c1-5-32(6-2)23-11-7-20(8-12-23)16-31-28(33)26-18-30-27-25(26)15-22(17-29-27)21-9-13-24(14-10-21)36(34,35)19(3)4/h7-15,17-19H,5-6,16H2,1-4H3,(H,29,30)(H,31,33)/f/h30-31H

InChI_3D 1S/C28H32N4O3S/c1-5-32(6-2)23-11-7-20(8-12-23)16-31-28(33)26-18-30-27-25(26)15-22(17-29-27)21-9-13-24(14-10-21)36(34,35)19(3)4/h7-15,17-19H,5-6,16H2,1-4H3,(H,29,30)(H,31,33)

AuxInfo 1/1/N:21,22,23,24,26,27,3,4,1,2,5,6,7,8,9,25,10,11,28,16,13,14,17,18,12,15,19,20,29,30,31,32,33,34,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(34,35)/F:m/E:m/CRV:36.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;;;d9;s1d2;s9d10s13;d11s12;s3d4;s5d6;s7d8;s12;s15;;;;;s16;s21;s22;s23s24;s10d19;s11s19;s20s25;s17s26s27;d20;;;s18s28d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s31;/rC:-.8675,2.5033,0;-1.7306,.9982,0;5.5779,4.5829,0;3.9278,5.1191,0;5.8885,5.5389,0;4.2385,6.0751,0;-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;2.6938,1.3168,0;4.5991,4.3778,0;5.2204,6.2898,0;-2.6115,2.5034,0;1.736,-.0013,0;3.0029,2.2678,0;7.4858,7.6566,0;4.1913,8.7272,0;-5.2139,3.9958,0;-4.8439,2.6309,0;4.2901,3.4268,0;6.5076,7.4487,0;4.8604,7.984,0;-4.3464,3.4984,0;.868,-.4979,0;2.6938,-.3126,0;3.981,2.4757,0;5.5295,7.2408,0;2.3337,3.011,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;-.4348,2.7539,0;-1.7284,.4982,0;5.9119,4.2108,0;3.4389,5.0144,0;6.3779,5.6413,0;3.9028,6.4456,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;-.4327,-.2506,0;3.7858,.5022,0;7.5897,7.1675,0;7.3818,8.1457,0;7.9749,7.7605,0;4.5628,9.0617,0;3.8197,8.3926,0;3.8567,9.0988,0;-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;3.8145,3.5813,0;4.7656,3.2722,0;6.4037,7.9378,0;6.6116,6.9596,0;4.4888,7.6495,0;5.2319,8.3186,0;-4.0977,3.9321,0;2.8483,-.7881,0;4.3156,2.1041,0;

Duplicates CHEMBL5199758

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199758.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199758.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199758.sdf

Formula	C₂₈H₃₂N₄O₃S
MW	504.65
InChIKey	IPSRPGQASUVYGR-PUXXYCQMNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.21
logP	6.6599
PSA	103.54
MR	145.542
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.77463
PM7_Total_Energy_ev	-5678.189
PM7_Electronic_Energy_ev	-50045.14453
PM7_Dipole_Debye	11.71763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.112
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	527.29
PM7_COSMO_Volue_cubic_ang	604.85
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	8.112
PM7_Energy_Gap_ev	7.209
PM7_Global_Hardness_ev	3.6045
PM7_Global_Softness_ev	0.27743098904147595
PM7_Chemical_Potential_ev	-4.5075
PM7_Electronigativity_ev	4.5075
PM7_Back_Donation_Energy_ev	-0.901125
PM7_Electrophilicity_ev	2.8183598626716604
OPENEYE_Name	~{N}-[[4-(diethylamino)phenyl]methyl]-5-(4-isopropylsulfonylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILES	c1cc(ccc1c2cc3c(c[nH]c3nc2)C(=O)NCc4ccc(cc4)N(CC)CC)S(=O)(=O)C(C)C
Canonical_SMILES	CCN(c1ccc(cc1)CNC(=O)c1c[nH]c2c1cc(cn2)c1ccc(cc1)S(=O)(=O)C(C)C)CC
InChI	1/C28H32N4O3S/c1-5-32(6-2)23-11-7-20(8-12-23)16-31-28(33)26-18-30-27-25(26)15-22(17-29-27)21-9-13-24(14-10-21)36(34,35)19(3)4/h7-15,17-19H,5-6,16H2,1-4H3,(H,29,30)(H,31,33)/f/h30-31H
InChI_3D	1S/C28H32N4O3S/c1-5-32(6-2)23-11-7-20(8-12-23)16-31-28(33)26-18-30-27-25(26)15-22(17-29-27)21-9-13-24(14-10-21)36(34,35)19(3)4/h7-15,17-19H,5-6,16H2,1-4H3,(H,29,30)(H,31,33)
AuxInfo	1/1/N:21,22,23,24,26,27,3,4,1,2,5,6,7,8,9,25,10,11,28,16,13,14,17,18,12,15,19,20,29,30,31,32,33,34,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(34,35)/F:m/E:m/CRV:36.6/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;;;d9;s1d2;s9d10s13;d11s12;s3d4;s5d6;s7d8;s12;s15;;;;;s16;s21;s22;s23s24;s10d19;s11s19;s20s25;s17s26s27;d20;;;s18s28d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s30;s31;/rC:-.8675,2.5033,0;-1.7306,.9982,0;5.5779,4.5829,0;3.9278,5.1191,0;5.8885,5.5389,0;4.2385,6.0751,0;-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;2.6938,1.3168,0;4.5991,4.3778,0;5.2204,6.2898,0;-2.6115,2.5034,0;1.736,-.0013,0;3.0029,2.2678,0;7.4858,7.6566,0;4.1913,8.7272,0;-5.2139,3.9958,0;-4.8439,2.6309,0;4.2901,3.4268,0;6.5076,7.4487,0;4.8604,7.984,0;-4.3464,3.4984,0;.868,-.4979,0;2.6938,-.3126,0;3.981,2.4757,0;5.5295,7.2408,0;2.3337,3.011,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;-.4348,2.7539,0;-1.7284,.4982,0;5.9119,4.2108,0;3.4389,5.0144,0;6.3779,5.6413,0;3.9028,6.4456,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;-.4327,-.2506,0;3.7858,.5022,0;7.5897,7.1675,0;7.3818,8.1457,0;7.9749,7.7605,0;4.5628,9.0617,0;3.8197,8.3926,0;3.8567,9.0988,0;-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;3.8145,3.5813,0;4.7656,3.2722,0;6.4037,7.9378,0;6.6116,6.9596,0;4.4888,7.6495,0;5.2319,8.3186,0;-4.0977,3.9321,0;2.8483,-.7881,0;4.3156,2.1041,0;
Duplicates	CHEMBL5199758
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199758.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199758.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199758.sdf