CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186284_p0 (2528123)

Formula C₄₀H₄₄N₆O₂S

MW 672.89

InChIKey ZVNMSWDGKXGFSW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 49

Number_Rings 8

Number_Bonds 100

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.64

logP 6.7806

PSA 65.34

MR 213.35

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.50362

PM7_Total_Energy_ev -7388.44996

PM7_Electronic_Energy_ev -78697.70565

PM7_Dipole_Debye 6.82912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.888

PM7_LUMO_Energy_ev -0.701

PM7_COSMO_Area_square_ang 675.66

PM7_COSMO_Volue_cubic_ang 827.03

PM7_Electron_Affinity_ev 0.701

PM7_Ionization_Energy_ev 7.888

PM7_Energy_Gap_ev 7.187

PM7_Global_Hardness_ev 3.5935

PM7_Global_Softness_ev 0.2782802281897871

PM7_Chemical_Potential_ev -4.2945

PM7_Electronigativity_ev 4.2945

PM7_Back_Donation_Energy_ev -0.898375

PM7_Electrophilicity_ev 2.566123591206345

OPENEYE_Name 4-[[4-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]methyl]-1-benzyl-indole

SMILES c1ccc(cc1)Cn2ccc3c2cccc3CN4CCN(CC4)CCN5CCN(CC5)c6cccc7c6ccn7S(=O)(=O)c8ccccc8

Canonical_SMILES O=S(=O)(n1ccc2c1cccc2N1CCN(CC1)CCN1CCN(CC1)Cc1cccc2c1ccn2Cc1ccccc1)c1ccccc1

InChI 1/C40H44N6O2S/c47-49(48,35-12-5-2-6-13-35)46-20-18-37-39(15-8-16-40(37)46)44-29-27-42(28-30-44)22-21-41-23-25-43(26-24-41)32-34-11-7-14-38-36(34)17-19-45(38)31-33-9-3-1-4-10-33/h1-20H,21-32H2

InChI_3D 1S/C40H44N6O2S/c47-49(48,35-12-5-2-6-13-35)46-20-18-37-39(15-8-16-40(37)46)44-29-27-42(28-30-44)22-21-41-23-25-43(26-24-41)32-34-11-7-14-38-36(34)17-19-45(38)31-33-9-3-1-4-10-33/h1-20H,21-32H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,15,16,12,14,13,17,18,19,20,40,39,35,36,31,32,33,34,29,30,37,38,23,24,28,21,22,25,27,26,46,45,44,43,41,42,47,48,49/E:(3,4)(5,6)(9,10)(12,13)(23,24)(25,26)(27,28)(29,30)(47,48)/CRV:49.6/rA:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;d7;s7;d8;s8;s5;d6;;;d17;d18;s17;s18;d9s10;s11d21;d12s21;s13d22;d14s22;d15s16;;;;;s29;s30;s31;s32;s23;s24;;s39;s19s25s37;s20s26;s27s29s30;s31s32s38;s33s34s39;s35s36s40;;;s28s42d47d48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:3.933,5.131,0;-2.2023,-16.147,0;4.6044,4.3898,0;2.9543,4.9259,0;-2.8736,-15.4058,0;-1.2235,-15.9419,0;0,1.0058,0;1.7308,-12.0218,0;4.2937,3.4338,0;2.6436,3.9699,0;;.868,1.5138,0;.8628,-12.5298,0;1.7308,-11.016,0;-2.563,-14.4498,0;-.9129,-14.9859,0;2.6938,-.3125,0;-.963,-10.7035,0;3.2858,.5023,0;-1.555,-11.5183,0;1.736,-.0012,0;-.0052,-11.0148,0;3.3118,3.219,0;.868,-.4978,0;1.736,1.0058,0;-.0052,-12.0218,0;.8628,-10.5182,0;-1.581,-14.235,0;-.0038,-9.0201,0;1.731,-9.0211,0;1.7341,-2.9959,0;-.0007,-2.9949,0;-.0033,-8.015,0;1.7315,-8.016,0;1.7336,-4.001,0;-.0012,-4,0;3.0028,2.268,0;.8675,-1.4978,0;.8649,-6.508,0;.8654,-5.508,0;2.6938,1.3169,0;-.963,-12.3329,0;.8633,-9.5182,0;.867,-2.4978,0;.8643,-7.508,0;.8659,-4.508,0;-2.2231,-12.975,0;-.321,-13.593,0;-1.272,-13.284,0;4.0875,5.6066,0;-2.3568,-16.6226,0;5.0933,4.4945,0;2.6202,5.298,0;-3.3625,-15.5105,0;-.8895,-16.314,0;-.4337,1.2545,0;2.1645,-12.2705,0;4.6294,3.0632,0;2.1543,3.8674,0;-.4327,-.2506,0;.868,2.0138,0;.8628,-13.0298,0;2.1634,-10.7654,0;-2.8986,-14.0792,0;-.4235,-14.8834,0;2.8483,-.788,0;-1.1175,-10.228,0;3.7858,.5023,0;-2.055,-11.5183,0;-.1742,-9.4902,0;-.4963,-8.9335,0;2.2235,-8.9349,0;1.9009,-9.4913,0;1.9045,-2.5258,0;2.2265,-3.0825,0;-.4932,-3.0811,0;-.1706,-2.5247,0;-.4956,-8.1026,0;-.1759,-7.5458,0;1.9045,-7.5469,0;2.2237,-8.104,0;2.2259,-3.9134,0;1.9061,-4.4702,0;-.1743,-4.4691,0;-.4934,-3.912,0;3.4783,2.1135,0;2.5273,2.4225,0;1.3675,-1.4981,0;.3675,-1.4975,0;1.3649,-6.5083,0;.3649,-6.5077,0;.3654,-5.5077,0;1.3654,-5.5083,0;

Duplicates CHEMBL5186284_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186284_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186284_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186284_p0.sdf

Formula	C₄₀H₄₄N₆O₂S
MW	672.89
InChIKey	ZVNMSWDGKXGFSW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	49
Number_Rings	8
Number_Bonds	100
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.64
logP	6.7806
PSA	65.34
MR	213.35
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.50362
PM7_Total_Energy_ev	-7388.44996
PM7_Electronic_Energy_ev	-78697.70565
PM7_Dipole_Debye	6.82912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.888
PM7_LUMO_Energy_ev	-0.701
PM7_COSMO_Area_square_ang	675.66
PM7_COSMO_Volue_cubic_ang	827.03
PM7_Electron_Affinity_ev	0.701
PM7_Ionization_Energy_ev	7.888
PM7_Energy_Gap_ev	7.187
PM7_Global_Hardness_ev	3.5935
PM7_Global_Softness_ev	0.2782802281897871
PM7_Chemical_Potential_ev	-4.2945
PM7_Electronigativity_ev	4.2945
PM7_Back_Donation_Energy_ev	-0.898375
PM7_Electrophilicity_ev	2.566123591206345
OPENEYE_Name	4-[[4-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]piperazin-1-yl]methyl]-1-benzyl-indole
SMILES	c1ccc(cc1)Cn2ccc3c2cccc3CN4CCN(CC4)CCN5CCN(CC5)c6cccc7c6ccn7S(=O)(=O)c8ccccc8
Canonical_SMILES	O=S(=O)(n1ccc2c1cccc2N1CCN(CC1)CCN1CCN(CC1)Cc1cccc2c1ccn2Cc1ccccc1)c1ccccc1
InChI	1/C40H44N6O2S/c47-49(48,35-12-5-2-6-13-35)46-20-18-37-39(15-8-16-40(37)46)44-29-27-42(28-30-44)22-21-41-23-25-43(26-24-41)32-34-11-7-14-38-36(34)17-19-45(38)31-33-9-3-1-4-10-33/h1-20H,21-32H2
InChI_3D	1S/C40H44N6O2S/c47-49(48,35-12-5-2-6-13-35)46-20-18-37-39(15-8-16-40(37)46)44-29-27-42(28-30-44)22-21-41-23-25-43(26-24-41)32-34-11-7-14-38-36(34)17-19-45(38)31-33-9-3-1-4-10-33/h1-20H,21-32H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,15,16,12,14,13,17,18,19,20,40,39,35,36,31,32,33,34,29,30,37,38,23,24,28,21,22,25,27,26,46,45,44,43,41,42,47,48,49/E:(3,4)(5,6)(9,10)(12,13)(23,24)(25,26)(27,28)(29,30)(47,48)/CRV:49.6/rA:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;d7;s7;d8;s8;s5;d6;;;d17;d18;s17;s18;d9s10;s11d21;d12s21;s13d22;d14s22;d15s16;;;;;s29;s30;s31;s32;s23;s24;;s39;s19s25s37;s20s26;s27s29s30;s31s32s38;s33s34s39;s35s36s40;;;s28s42d47d48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:3.933,5.131,0;-2.2023,-16.147,0;4.6044,4.3898,0;2.9543,4.9259,0;-2.8736,-15.4058,0;-1.2235,-15.9419,0;0,1.0058,0;1.7308,-12.0218,0;4.2937,3.4338,0;2.6436,3.9699,0;;.868,1.5138,0;.8628,-12.5298,0;1.7308,-11.016,0;-2.563,-14.4498,0;-.9129,-14.9859,0;2.6938,-.3125,0;-.963,-10.7035,0;3.2858,.5023,0;-1.555,-11.5183,0;1.736,-.0012,0;-.0052,-11.0148,0;3.3118,3.219,0;.868,-.4978,0;1.736,1.0058,0;-.0052,-12.0218,0;.8628,-10.5182,0;-1.581,-14.235,0;-.0038,-9.0201,0;1.731,-9.0211,0;1.7341,-2.9959,0;-.0007,-2.9949,0;-.0033,-8.015,0;1.7315,-8.016,0;1.7336,-4.001,0;-.0012,-4,0;3.0028,2.268,0;.8675,-1.4978,0;.8649,-6.508,0;.8654,-5.508,0;2.6938,1.3169,0;-.963,-12.3329,0;.8633,-9.5182,0;.867,-2.4978,0;.8643,-7.508,0;.8659,-4.508,0;-2.2231,-12.975,0;-.321,-13.593,0;-1.272,-13.284,0;4.0875,5.6066,0;-2.3568,-16.6226,0;5.0933,4.4945,0;2.6202,5.298,0;-3.3625,-15.5105,0;-.8895,-16.314,0;-.4337,1.2545,0;2.1645,-12.2705,0;4.6294,3.0632,0;2.1543,3.8674,0;-.4327,-.2506,0;.868,2.0138,0;.8628,-13.0298,0;2.1634,-10.7654,0;-2.8986,-14.0792,0;-.4235,-14.8834,0;2.8483,-.788,0;-1.1175,-10.228,0;3.7858,.5023,0;-2.055,-11.5183,0;-.1742,-9.4902,0;-.4963,-8.9335,0;2.2235,-8.9349,0;1.9009,-9.4913,0;1.9045,-2.5258,0;2.2265,-3.0825,0;-.4932,-3.0811,0;-.1706,-2.5247,0;-.4956,-8.1026,0;-.1759,-7.5458,0;1.9045,-7.5469,0;2.2237,-8.104,0;2.2259,-3.9134,0;1.9061,-4.4702,0;-.1743,-4.4691,0;-.4934,-3.912,0;3.4783,2.1135,0;2.5273,2.4225,0;1.3675,-1.4981,0;.3675,-1.4975,0;1.3649,-6.5083,0;.3649,-6.5077,0;.3654,-5.5077,0;1.3654,-5.5083,0;
Duplicates	CHEMBL5186284_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186284_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186284_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186284_p0.sdf