CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186284_p7 (2528124)

Formula C₄₀H₄₅N₆O₂S

MW 673.89

InChIKey ZVNMSWDGKXGFSW-NGHSREPHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 94

Number_Heavy_Atoms 49

Number_Rings 8

Number_Bonds 101

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.64

logP 6.9948

PSA 66.54

MR 214.313

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 238.55181

PM7_Total_Energy_ev -7395.96135

PM7_Electronic_Energy_ev -79373.73893

PM7_Dipole_Debye 18.63092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.682

PM7_LUMO_Energy_ev -3.537

PM7_COSMO_Area_square_ang 676.37

PM7_COSMO_Volue_cubic_ang 830.8

PM7_Electron_Affinity_ev 3.537

PM7_Ionization_Energy_ev 9.682

PM7_Energy_Gap_ev 6.145

PM7_Global_Hardness_ev 3.0725

PM7_Global_Softness_ev 0.32546786004882017

PM7_Chemical_Potential_ev -6.6095

PM7_Electronigativity_ev 6.6095

PM7_Back_Donation_Energy_ev -0.768125

PM7_Electrophilicity_ev 7.10911151342555

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

SMILES c1ccc(cc1)Cn2ccc3c2cccc3CN4CC[NH+](CC4)CCN5CCN(CC5)c6cccc7c6ccn7S(=O)(=O)c8ccccc8

Canonical_SMILES O=S(=O)(n1ccc2c1cccc2N1CCN(CC1)CC[NH+]1CCN(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/p+1/fC40H45N6O2S/h41H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:49.6/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s46;/rC:3.933,5.131,0;6.5008,-15.9601,0;4.6044,4.3898,0;2.9543,4.9259,0;5.5099,-15.8258,0;7.1173,-15.1727,0;0,1.0058,0;6.8511,-10.2712,0;4.2937,3.4338,0;2.6436,3.9699,0;;.868,1.5138,0;6.5146,-11.219,0;6.2031,-9.502,0;5.1315,-14.8945,0;6.7389,-14.2414,0;2.6938,-.3125,0;3.9416,-10.9985,0;3.2858,.5023,0;4.0137,-12.0031,0;1.736,-.0012,0;4.8746,-10.6195,0;3.3118,3.219,0;.868,-.4978,0;1.736,1.0058,0;5.5234,-11.3897,0;5.2186,-9.6805,0;5.7441,-14.0976,0;3.5906,-9.0931,0;4.918,-7.9761,0;1.7341,-2.9959,0;-.0007,-2.9949,0;2.9435,-8.3241,0;4.2708,-7.2071,0;1.7336,-4.001,0;-.0012,-4,0;3.0028,2.268,0;.8675,-1.4978,0;2.6365,-6.6121,0;1.9927,-5.847,0;2.6938,1.3169,0;4.9913,-12.2447,0;4.5747,-8.9154,0;.867,-2.4978,0;3.2804,-7.3773,0;.8659,-4.508,0;4.4413,-13.5475,0;6.2942,-12.7947,0;5.3677,-13.1711,0;4.0875,5.6066,0;6.689,-16.4234,0;5.0933,4.4945,0;2.6202,5.298,0;5.2034,-16.2208,0;7.6124,-15.2421,0;-.4337,1.2545,0;7.3431,-10.182,0;4.6294,3.0632,0;2.1543,3.8674,0;-.4327,-.2506,0;.868,2.0138,0;6.8367,-11.6014,0;6.3725,-9.0316,0;4.636,-14.8273,0;7.0471,-13.8477,0;2.8483,-.788,0;3.517,-10.7344,0;3.7858,.5023,0;3.6314,-12.3252,0;3.7632,-9.5624,0;3.1582,-9.3441,0;5.2392,-7.593,0;5.3509,-8.2263,0;1.9045,-2.5258,0;2.2265,-3.0825,0;-.4932,-3.0811,0;-.1706,-2.5247,0;2.6234,-8.7082,0;2.5092,-8.0764,0;4.101,-6.7368,0;4.704,-6.9573,0;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;3.0191,-6.2902,0;2.254,-6.9341,0;1.6101,-6.1689,0;2.3752,-5.5251,0;.5436,-4.8902,0;

Duplicates CHEMBL5186284_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186284_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186284_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186284_p7.sdf

Formula	C₄₀H₄₅N₆O₂S
MW	673.89
InChIKey	ZVNMSWDGKXGFSW-NGHSREPHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	94
Number_Heavy_Atoms	49
Number_Rings	8
Number_Bonds	101
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.64
logP	6.9948
PSA	66.54
MR	214.313
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	238.55181
PM7_Total_Energy_ev	-7395.96135
PM7_Electronic_Energy_ev	-79373.73893
PM7_Dipole_Debye	18.63092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.682
PM7_LUMO_Energy_ev	-3.537
PM7_COSMO_Area_square_ang	676.37
PM7_COSMO_Volue_cubic_ang	830.8
PM7_Electron_Affinity_ev	3.537
PM7_Ionization_Energy_ev	9.682
PM7_Energy_Gap_ev	6.145
PM7_Global_Hardness_ev	3.0725
PM7_Global_Softness_ev	0.32546786004882017
PM7_Chemical_Potential_ev	-6.6095
PM7_Electronigativity_ev	6.6095
PM7_Back_Donation_Energy_ev	-0.768125
PM7_Electrophilicity_ev	7.10911151342555
OPENEYE_Name	4-[[4-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]piperazin-4-ium-1-yl]methyl]-1-benzyl-indole
SMILES	c1ccc(cc1)Cn2ccc3c2cccc3CN4CC[NH+](CC4)CCN5CCN(CC5)c6cccc7c6ccn7S(=O)(=O)c8ccccc8
Canonical_SMILES	O=S(=O)(n1ccc2c1cccc2N1CCN(CC1)CC[NH+]1CCN(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/p+1/fC40H45N6O2S/h41H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:49.6/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s46;/rC:3.933,5.131,0;6.5008,-15.9601,0;4.6044,4.3898,0;2.9543,4.9259,0;5.5099,-15.8258,0;7.1173,-15.1727,0;0,1.0058,0;6.8511,-10.2712,0;4.2937,3.4338,0;2.6436,3.9699,0;;.868,1.5138,0;6.5146,-11.219,0;6.2031,-9.502,0;5.1315,-14.8945,0;6.7389,-14.2414,0;2.6938,-.3125,0;3.9416,-10.9985,0;3.2858,.5023,0;4.0137,-12.0031,0;1.736,-.0012,0;4.8746,-10.6195,0;3.3118,3.219,0;.868,-.4978,0;1.736,1.0058,0;5.5234,-11.3897,0;5.2186,-9.6805,0;5.7441,-14.0976,0;3.5906,-9.0931,0;4.918,-7.9761,0;1.7341,-2.9959,0;-.0007,-2.9949,0;2.9435,-8.3241,0;4.2708,-7.2071,0;1.7336,-4.001,0;-.0012,-4,0;3.0028,2.268,0;.8675,-1.4978,0;2.6365,-6.6121,0;1.9927,-5.847,0;2.6938,1.3169,0;4.9913,-12.2447,0;4.5747,-8.9154,0;.867,-2.4978,0;3.2804,-7.3773,0;.8659,-4.508,0;4.4413,-13.5475,0;6.2942,-12.7947,0;5.3677,-13.1711,0;4.0875,5.6066,0;6.689,-16.4234,0;5.0933,4.4945,0;2.6202,5.298,0;5.2034,-16.2208,0;7.6124,-15.2421,0;-.4337,1.2545,0;7.3431,-10.182,0;4.6294,3.0632,0;2.1543,3.8674,0;-.4327,-.2506,0;.868,2.0138,0;6.8367,-11.6014,0;6.3725,-9.0316,0;4.636,-14.8273,0;7.0471,-13.8477,0;2.8483,-.788,0;3.517,-10.7344,0;3.7858,.5023,0;3.6314,-12.3252,0;3.7632,-9.5624,0;3.1582,-9.3441,0;5.2392,-7.593,0;5.3509,-8.2263,0;1.9045,-2.5258,0;2.2265,-3.0825,0;-.4932,-3.0811,0;-.1706,-2.5247,0;2.6234,-8.7082,0;2.5092,-8.0764,0;4.101,-6.7368,0;4.704,-6.9573,0;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;3.0191,-6.2902,0;2.254,-6.9341,0;1.6101,-6.1689,0;2.3752,-5.5251,0;.5436,-4.8902,0;
Duplicates	CHEMBL5186284_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186284_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186284_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186284_p7.sdf