CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110966_p0 (11876)

Formula C₂₆H₃₄N₄O₅S₂

MW 546.7

InChIKey MNNGMFLTXJFVMW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.48

logP 6.4991

PSA 134.46

MR 148.499

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.39708

PM7_Total_Energy_ev -6226.59803

PM7_Electronic_Energy_ev -63809.23125

PM7_Dipole_Debye 9.49344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.576

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 473.36

PM7_COSMO_Volue_cubic_ang 636.29

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 8.576

PM7_Energy_Gap_ev 7.706

PM7_Global_Hardness_ev 3.853

PM7_Global_Softness_ev 0.2595380223202699

PM7_Chemical_Potential_ev -4.723

PM7_Electronigativity_ev 4.723

PM7_Back_Donation_Energy_ev -0.96325

PM7_Electrophilicity_ev 2.894722164547106

OPENEYE_Name ~{N}-[4-[3-[cyclopentyl-[[6-(methanesulfonamido)-2-quinolyl]methyl]amino]propoxy]phenyl]methanesulfonamide

SMILES c1cc(nc2c1cc(cc2)NS(=O)(=O)C)CN(C3CCCC3)CCCOc4ccc(cc4)NS(=O)(=O)C

Canonical_SMILES CS(=O)(=O)Nc1ccc(cc1)OCCCN(C1CCCC1)Cc1ccc2c(n1)ccc(c2)NS(=O)(=O)C

InChI 1/C26H34N4O5S2/c1-36(31,32)28-21-10-13-25(14-11-21)35-17-5-16-30(24-6-3-4-7-24)19-23-9-8-20-18-22(29-37(2,33)34)12-15-26(20)27-23/h8-15,18,24,28-29H,3-7,16-17,19H2,1-2H3

InChI_3D 1S/C26H34N4O5S2/c1-36(31,32)28-21-10-13-25(14-11-21)35-17-5-16-30(24-6-3-4-7-24)19-23-9-8-20-18-22(29-37(2,33)34)12-15-26(20)27-23/h8-15,18,24,28-29H,3-7,16-17,19H2,1-2H3

AuxInfo 1/0/N:21,22,16,17,24,18,19,1,8,4,5,3,6,7,2,25,26,9,23,10,12,13,15,20,14,11,27,28,29,30,31,32,33,34,35,36,37/E:(3,4)(6,7)(10,11)(13,14)(31,32)(33,34)/CRV:36.6,37.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;d1;;s1s9;s2d10;s4d5;s3d9;s6d7;s8;;s16;s16;s17;s18s19;;;s15;;s24;s24;s11d15;s12;s13;s20s23s25;;;;;s14s26;s21s28d31d32;s22s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;/rC:2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;7.8561,6.4833,0;6.9967,7.9905,0;6.9829,5.9854,0;6.1235,7.4925,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;7.8586,7.4834,0;;6.1122,6.4875,0;3.4848,1.0014,0;6.7241,-.5085,0;7.6788,-.2057,0;6.1393,.3044,0;7.6839,.7988,0;6.733,1.1091,0;8.7379,9.9787,0;-1.5113,-2.8772,0;4.3535,1.4968,0;5.2328,3.9921,0;5.2275,2.9921,0;5.2382,4.9921,0;2.6125,1.5125,0;8.7272,7.9787,0;-1.5143,-.8772,0;5.2222,1.9921,0;9.7326,8.9734,0;7.7326,8.9841,0;-2.5128,-1.8787,0;-.5128,-1.8758,0;5.2435,5.9921,0;8.7326,8.9787,0;-1.5128,-1.8772,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;8.2882,6.2317,0;7.0001,8.4905,0;6.9817,5.4854,0;5.6925,7.7461,0;3.9121,-.2597,0;.8712,-.9993,0;6.9246,-.9666,0;6.2897,-.7562,0;8.1764,-.1562,0;7.7797,-.6954,0;5.7658,-.0281,0;5.7699,.6414,0;7.7891,1.2876,0;8.181,.7446,0;6.9379,1.5652,0;8.2379,9.9814,0;9.2379,9.976,0;8.7406,10.4787,0;-2.0113,-2.878,0;-1.0113,-2.8765,0;-1.5106,-3.3772,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7328,3.9948,0;5.7328,3.9895,0;5.7275,2.9895,0;4.7275,2.9948,0;4.7382,4.9948,0;5.7382,4.9894,0;9.1589,7.7264,0;-1.9476,-.6279,0;

Duplicates CHEMBL110966_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110966_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110966_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110966_p0.sdf

Formula	C₂₆H₃₄N₄O₅S₂
MW	546.7
InChIKey	MNNGMFLTXJFVMW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.48
logP	6.4991
PSA	134.46
MR	148.499
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.39708
PM7_Total_Energy_ev	-6226.59803
PM7_Electronic_Energy_ev	-63809.23125
PM7_Dipole_Debye	9.49344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.576
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	473.36
PM7_COSMO_Volue_cubic_ang	636.29
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	8.576
PM7_Energy_Gap_ev	7.706
PM7_Global_Hardness_ev	3.853
PM7_Global_Softness_ev	0.2595380223202699
PM7_Chemical_Potential_ev	-4.723
PM7_Electronigativity_ev	4.723
PM7_Back_Donation_Energy_ev	-0.96325
PM7_Electrophilicity_ev	2.894722164547106
OPENEYE_Name	~{N}-[4-[3-[cyclopentyl-[[6-(methanesulfonamido)-2-quinolyl]methyl]amino]propoxy]phenyl]methanesulfonamide
SMILES	c1cc(nc2c1cc(cc2)NS(=O)(=O)C)CN(C3CCCC3)CCCOc4ccc(cc4)NS(=O)(=O)C
Canonical_SMILES	CS(=O)(=O)Nc1ccc(cc1)OCCCN(C1CCCC1)Cc1ccc2c(n1)ccc(c2)NS(=O)(=O)C
InChI	1/C26H34N4O5S2/c1-36(31,32)28-21-10-13-25(14-11-21)35-17-5-16-30(24-6-3-4-7-24)19-23-9-8-20-18-22(29-37(2,33)34)12-15-26(20)27-23/h8-15,18,24,28-29H,3-7,16-17,19H2,1-2H3
InChI_3D	1S/C26H34N4O5S2/c1-36(31,32)28-21-10-13-25(14-11-21)35-17-5-16-30(24-6-3-4-7-24)19-23-9-8-20-18-22(29-37(2,33)34)12-15-26(20)27-23/h8-15,18,24,28-29H,3-7,16-17,19H2,1-2H3
AuxInfo	1/0/N:21,22,16,17,24,18,19,1,8,4,5,3,6,7,2,25,26,9,23,10,12,13,15,20,14,11,27,28,29,30,31,32,33,34,35,36,37/E:(3,4)(6,7)(10,11)(13,14)(31,32)(33,34)/CRV:36.6,37.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;d1;;s1s9;s2d10;s4d5;s3d9;s6d7;s8;;s16;s16;s17;s18s19;;;s15;;s24;s24;s11d15;s12;s13;s20s23s25;;;;;s14s26;s21s28d31d32;s22s29d33d34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;/rC:2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;7.8561,6.4833,0;6.9967,7.9905,0;6.9829,5.9854,0;6.1235,7.4925,0;3.4805,-.0073,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;7.8586,7.4834,0;;6.1122,6.4875,0;3.4848,1.0014,0;6.7241,-.5085,0;7.6788,-.2057,0;6.1393,.3044,0;7.6839,.7988,0;6.733,1.1091,0;8.7379,9.9787,0;-1.5113,-2.8772,0;4.3535,1.4968,0;5.2328,3.9921,0;5.2275,2.9921,0;5.2382,4.9921,0;2.6125,1.5125,0;8.7272,7.9787,0;-1.5143,-.8772,0;5.2222,1.9921,0;9.7326,8.9734,0;7.7326,8.9841,0;-2.5128,-1.8787,0;-.5128,-1.8758,0;5.2435,5.9921,0;8.7326,8.9787,0;-1.5128,-1.8772,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;8.2882,6.2317,0;7.0001,8.4905,0;6.9817,5.4854,0;5.6925,7.7461,0;3.9121,-.2597,0;.8712,-.9993,0;6.9246,-.9666,0;6.2897,-.7562,0;8.1764,-.1562,0;7.7797,-.6954,0;5.7658,-.0281,0;5.7699,.6414,0;7.7891,1.2876,0;8.181,.7446,0;6.9379,1.5652,0;8.2379,9.9814,0;9.2379,9.976,0;8.7406,10.4787,0;-2.0113,-2.878,0;-1.0113,-2.8765,0;-1.5106,-3.3772,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7328,3.9948,0;5.7328,3.9895,0;5.7275,2.9895,0;4.7275,2.9948,0;4.7382,4.9948,0;5.7382,4.9894,0;9.1589,7.7264,0;-1.9476,-.6279,0;
Duplicates	CHEMBL110966_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110966_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110966_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110966_p0.sdf