CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188172_p0 (2530124)

Formula C₂₈H₃₉N₅O₂S

MW 509.71

InChIKey ORSDCSQLAWJLDP-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.54

logP 4.9084

PSA 80.92

MR 158.286

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.33776

PM7_Total_Energy_ev -5662.86199

PM7_Electronic_Energy_ev -55590.78583

PM7_Dipole_Debye 8.83116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.608

PM7_LUMO_Energy_ev -0.679

PM7_COSMO_Area_square_ang 527.84

PM7_COSMO_Volue_cubic_ang 639.28

PM7_Electron_Affinity_ev 0.679

PM7_Ionization_Energy_ev 8.608

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -4.6435

PM7_Electronigativity_ev 4.6435

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 2.719396172278976

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

SMILES c1cc(ccc1c2cc3c(c[nH]c3nc2)CN4CCC(CC4)N5CCN(CC5)CC)S(=O)(=O)C(C)C

Canonical_SMILES CCN1CCN(CC1)C1CCN(CC1)Cc1c[nH]c2c1cc(cn2)c1ccc(cc1)S(=O)(=O)C(C)C

InChI 1/C28H39N5O2S/c1-4-31-13-15-33(16-14-31)25-9-11-32(12-10-25)20-24-19-30-28-27(24)17-23(18-29-28)22-5-7-26(8-6-22)36(34,35)21(2)3/h5-8,17-19,21,25H,4,9-16,20H2,1-3H3,(H,29,30)/f/h30H

InChI_3D 1S/C28H39N5O2S/c1-4-31-13-15-33(16-14-31)25-9-11-32(12-10-25)20-24-19-30-28-27(24)17-23(18-29-28)22-5-7-26(8-6-22)36(34,35)21(2)3/h5-8,17-19,21,25H,4,9-16,20H2,1-3H3,(H,29,30)

AuxInfo 1/1/N:23,24,25,27,1,2,3,4,14,15,16,17,20,21,18,19,5,6,7,26,28,9,10,11,22,12,8,13,29,30,33,32,31,34,35,36/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(34,35)/F:m/E:m/CRV:36.6/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;s5d6s9;d7s8;s3d4;s8;;;s14;s15;;;s18;s19;s14s15;;;;s11;s23;s24s25;s6d13;s7s13;s18s19s22;s16s17s26;s20s21s27;;;s12s28d34d35;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s30;/rC:-.8675,2.5033,0;-1.7306,.9982,0;-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;-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;2.2888,6.8915,0;3.8979,7.5398,0;1.9132,7.8238,0;3.5223,8.4721,0;3.9332,5.1309,0;1.7808,10.4738,0;-5.2139,3.9958,0;-4.8439,2.6309,0;3.0029,2.2678,0;2.1544,9.5462,0;-4.3464,3.4984,0;.868,-.4979,0;2.6938,-.3126,0;3.2793,6.7541,0;3.3119,3.2189,0;2.5281,8.6187,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;-.4348,2.7539,0;-1.7284,.4982,0;-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;2.3066,6.3918,0;1.7997,6.7876,0;4.3224,7.8039,0;4.2314,7.1673,0;1.4894,7.5585,0;1.5776,8.1944,0;3.5073,8.9718,0;4.0117,8.5746,0;4.357,5.3962,0;1.317,10.287,0;2.2445,10.6606,0;1.5939,10.9376,0;-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;2.6182,9.7331,0;1.6907,9.3594,0;-4.0977,3.9321,0;2.8483,-.7881,0;

Duplicates CHEMBL5188172_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188172_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188172_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188172_p0.sdf

Formula	C₂₈H₃₉N₅O₂S
MW	509.71
InChIKey	ORSDCSQLAWJLDP-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.54
logP	4.9084
PSA	80.92
MR	158.286
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.33776
PM7_Total_Energy_ev	-5662.86199
PM7_Electronic_Energy_ev	-55590.78583
PM7_Dipole_Debye	8.83116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.608
PM7_LUMO_Energy_ev	-0.679
PM7_COSMO_Area_square_ang	527.84
PM7_COSMO_Volue_cubic_ang	639.28
PM7_Electron_Affinity_ev	0.679
PM7_Ionization_Energy_ev	8.608
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-4.6435
PM7_Electronigativity_ev	4.6435
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	2.719396172278976
OPENEYE_Name	3-[[4-(4-ethylpiperazin-1-yl)-1-piperidyl]methyl]-5-(4-isopropylsulfonylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine
SMILES	c1cc(ccc1c2cc3c(c[nH]c3nc2)CN4CCC(CC4)N5CCN(CC5)CC)S(=O)(=O)C(C)C
Canonical_SMILES	CCN1CCN(CC1)C1CCN(CC1)Cc1c[nH]c2c1cc(cn2)c1ccc(cc1)S(=O)(=O)C(C)C
InChI	1/C28H39N5O2S/c1-4-31-13-15-33(16-14-31)25-9-11-32(12-10-25)20-24-19-30-28-27(24)17-23(18-29-28)22-5-7-26(8-6-22)36(34,35)21(2)3/h5-8,17-19,21,25H,4,9-16,20H2,1-3H3,(H,29,30)/f/h30H
InChI_3D	1S/C28H39N5O2S/c1-4-31-13-15-33(16-14-31)25-9-11-32(12-10-25)20-24-19-30-28-27(24)17-23(18-29-28)22-5-7-26(8-6-22)36(34,35)21(2)3/h5-8,17-19,21,25H,4,9-16,20H2,1-3H3,(H,29,30)
AuxInfo	1/1/N:23,24,25,27,1,2,3,4,14,15,16,17,20,21,18,19,5,6,7,26,28,9,10,11,22,12,8,13,29,30,33,32,31,34,35,36/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(34,35)/F:m/E:m/CRV:36.6/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;s5d6s9;d7s8;s3d4;s8;;;s14;s15;;;s18;s19;s14s15;;;;s11;s23;s24s25;s6d13;s7s13;s18s19s22;s16s17s26;s20s21s27;;;s12s28d34d35;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s30;/rC:-.8675,2.5033,0;-1.7306,.9982,0;-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;-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;2.2888,6.8915,0;3.8979,7.5398,0;1.9132,7.8238,0;3.5223,8.4721,0;3.9332,5.1309,0;1.7808,10.4738,0;-5.2139,3.9958,0;-4.8439,2.6309,0;3.0029,2.2678,0;2.1544,9.5462,0;-4.3464,3.4984,0;.868,-.4979,0;2.6938,-.3126,0;3.2793,6.7541,0;3.3119,3.2189,0;2.5281,8.6187,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;-.4348,2.7539,0;-1.7284,.4982,0;-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;2.3066,6.3918,0;1.7997,6.7876,0;4.3224,7.8039,0;4.2314,7.1673,0;1.4894,7.5585,0;1.5776,8.1944,0;3.5073,8.9718,0;4.0117,8.5746,0;4.357,5.3962,0;1.317,10.287,0;2.2445,10.6606,0;1.5939,10.9376,0;-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;2.6182,9.7331,0;1.6907,9.3594,0;-4.0977,3.9321,0;2.8483,-.7881,0;
Duplicates	CHEMBL5188172_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188172_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188172_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188172_p0.sdf