CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100298_p7 (321)

Formula C₄₂H₅₄N₆O₂S₂

MW 739.05

InChIKey GPYAAZVGXFVYBF-VYLBJHRMNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 106

Number_Heavy_Atoms 52

Number_Rings 7

Number_Bonds 112

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.45

logP 7.201

PSA 131.68

MR 228.724

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 307.93017

PM7_Total_Energy_ev -7935.12463

PM7_Electronic_Energy_ev -107279.00294

PM7_Dipole_Debye 6.67523

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.051

PM7_LUMO_Energy_ev -5.543

PM7_COSMO_Area_square_ang 646.79

PM7_COSMO_Volue_cubic_ang 939.08

PM7_Electron_Affinity_ev 5.543

PM7_Ionization_Energy_ev 12.051

PM7_Energy_Gap_ev 6.508

PM7_Global_Hardness_ev 3.254

PM7_Global_Softness_ev 0.3073140749846343

PM7_Chemical_Potential_ev -8.797

PM7_Electronigativity_ev 8.797

PM7_Back_Donation_Energy_ev -0.8135

PM7_Electrophilicity_ev 11.891089274738784

OPENEYE_Name ~{N}1,~{N}2-bis[2-(1~{H}-indol-3-yl)ethyl]-~{N}1,~{N}2-bis(3-thiomorpholin-4-ium-4-ylpropyl)phthalamide

SMILES c1ccc2c(c1)c(c[nH]2)CCN(C(=O)c3ccccc3C(=O)N(CCc4c[nH]c5c4cccc5)CCC[NH+]6CCSCC6)CCC[NH+]7CCSCC7

Canonical_SMILES O=C(c1ccccc1C(=O)N(CCc1c[nH]c2c1cccc2)CCC[NH+]1CCSCC1)N(CCc1c[nH]c2c1cccc2)CCC[NH+]1CCSCC1

InChI 1/C42H52N6O2S2/c49-41(47(19-7-17-45-23-27-51-28-24-45)21-15-33-31-43-39-13-5-3-9-35(33)39)37-11-1-2-12-38(37)42(50)48(20-8-18-46-25-29-52-30-26-46)22-16-34-32-44-40-14-6-4-10-36(34)40/h1-6,9-14,31-32,43-44H,7-8,15-30H2/p+2/fC42H54N6O2S2/h45-46H/q+2

InChI_3D 1S/C42H52N6O2S2/c49-41(47(19-7-17-45-23-27-51-28-24-45)21-15-33-31-43-39-13-5-3-9-35(33)39)37-11-1-2-12-38(37)42(50)48(20-8-18-46-25-29-52-30-26-46)22-16-34-32-44-40-14-6-4-10-36(34)40/h1-6,9-14,31-32,43-44H,7-8,15-30H2/p+2

AuxInfo 1/1/N:3,4,1,2,5,6,35,36,7,8,9,10,11,12,33,34,37,38,41,42,39,40,25,26,27,28,29,30,31,32,13,14,19,20,15,16,17,18,21,22,23,24,43,44,45,46,47,48,49,50,51,52/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28,29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)/F:m/E:m/rA:106nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;s1;s2;s3;s4;s5;s6;;;d7;d8;d9;d10s17;d13s15;d14s16;d11s15;d12s16;s17;s18;;;;;s25;s26;s27;s28;s19;s20;;;s35;s36;s33;s34;s35;s36;s13s21;s14s22;s25s26s37;s27s28s38;s23s39s41;s24s40s42;d23;d24;s29s30;s31s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;/rC:;-3.083,-3.4202,0;-.0461,-2.38,0;-.7196,-3.1192,0;0,1.0058,0;-4.0836,-3.5223,0;.868,-.4978,0;-2.4997,-4.2332,0;.932,-2.588,0;-.4119,-4.0761,0;.868,1.5138,0;-4.5009,-4.4374,0;3.2858,.5023,0;-3.2492,-6.74,0;1.736,-.0012,0;-2.9056,-5.1471,0;1.2398,-3.5449,0;.5694,-4.2938,0;2.6938,-.3125,0;-2.4987,-6.0684,0;1.736,1.0058,0;-3.9074,-5.2493,0;2.9515,-3.9088,0;1.1052,-5.9598,0;9.2566,-4.0106,0;7.8904,-5.08,0;1.8463,-12.222,0;2.7716,-10.7543,0;9.8762,-4.8021,0;8.51,-5.8715,0;2.6967,-12.758,0;3.6219,-11.2903,0;3.0028,-1.2636,0;-1.5212,-6.2792,0;5.577,-3.5816,0;1.0462,-8.6049,0;6.5551,-3.7896,0;1.3523,-9.5569,0;3.3117,-2.2146,0;-.5437,-6.4901,0;4.5988,-3.3737,0;.74,-7.6529,0;2.6938,1.3169,0;-4.1197,-6.2338,0;8.2669,-4.1535,0;1.8881,-11.2228,0;3.6207,-3.1657,0;.4338,-6.7009,0;3.2605,-4.8599,0;2.0827,-6.1706,0;9.506,-5.7366,0;3.5888,-12.2949,0;-.4327,-.2506,0;-2.8776,-2.9643,0;-.1992,-1.904,0;-1.2082,-3.013,0;-.4337,1.2545,0;-4.3751,-3.116,0;.8677,-.9978,0;-2.0023,-4.1822,0;1.2672,-2.2169,0;-.7487,-4.4457,0;.868,2.0138,0;-4.9983,-4.4881,0;3.7858,.5023,0;-3.1985,-7.2374,0;9.1008,-3.5355,0;9.6977,-3.775,0;7.5558,-5.4515,0;7.4666,-4.8146,0;1.3579,-12.1151,0;1.6567,-12.6846,0;3.1073,-10.3837,0;2.4645,-10.3596,0;10.2097,-4.4296,0;10.3015,-5.065,0;8.6631,-6.3475,0;8.0683,-6.1058,0;2.3599,-13.1276,0;3.0014,-13.1545,0;4.111,-11.3943,0;3.8101,-10.8271,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-1.6266,-6.768,0;-1.4158,-5.7905,0;5.473,-4.0707,0;5.681,-3.0926,0;1.5221,-8.4518,0;.5702,-8.758,0;6.6591,-3.3005,0;6.4511,-4.2787,0;.8763,-9.7099,0;1.8283,-9.4038,0;3.7873,-2.0602,0;2.8362,-2.3691,0;-.6491,-6.9788,0;-.4383,-6.0013,0;4.4949,-3.8627,0;4.7028,-2.8846,0;1.216,-7.4998,0;.264,-7.806,0;2.8483,1.7924,0;-4.5771,-6.4357,0;8.2834,-3.6538,0;1.3926,-11.29,0;

Duplicates CHEMBL100298_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100298_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100298_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100298_p7.sdf

Formula	C₄₂H₅₄N₆O₂S₂
MW	739.05
InChIKey	GPYAAZVGXFVYBF-VYLBJHRMNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	106
Number_Heavy_Atoms	52
Number_Rings	7
Number_Bonds	112
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.45
logP	7.201
PSA	131.68
MR	228.724
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	307.93017
PM7_Total_Energy_ev	-7935.12463
PM7_Electronic_Energy_ev	-107279.00294
PM7_Dipole_Debye	6.67523
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.051
PM7_LUMO_Energy_ev	-5.543
PM7_COSMO_Area_square_ang	646.79
PM7_COSMO_Volue_cubic_ang	939.08
PM7_Electron_Affinity_ev	5.543
PM7_Ionization_Energy_ev	12.051
PM7_Energy_Gap_ev	6.508
PM7_Global_Hardness_ev	3.254
PM7_Global_Softness_ev	0.3073140749846343
PM7_Chemical_Potential_ev	-8.797
PM7_Electronigativity_ev	8.797
PM7_Back_Donation_Energy_ev	-0.8135
PM7_Electrophilicity_ev	11.891089274738784
OPENEYE_Name	~{N}1,~{N}2-bis[2-(1~{H}-indol-3-yl)ethyl]-~{N}1,~{N}2-bis(3-thiomorpholin-4-ium-4-ylpropyl)phthalamide
SMILES	c1ccc2c(c1)c(c[nH]2)CCN(C(=O)c3ccccc3C(=O)N(CCc4c[nH]c5c4cccc5)CCC[NH+]6CCSCC6)CCC[NH+]7CCSCC7
Canonical_SMILES	O=C(c1ccccc1C(=O)N(CCc1c[nH]c2c1cccc2)CCC[NH+]1CCSCC1)N(CCc1c[nH]c2c1cccc2)CCC[NH+]1CCSCC1
InChI	1/C42H52N6O2S2/c49-41(47(19-7-17-45-23-27-51-28-24-45)21-15-33-31-43-39-13-5-3-9-35(33)39)37-11-1-2-12-38(37)42(50)48(20-8-18-46-25-29-52-30-26-46)22-16-34-32-44-40-14-6-4-10-36(34)40/h1-6,9-14,31-32,43-44H,7-8,15-30H2/p+2/fC42H54N6O2S2/h45-46H/q+2
InChI_3D	1S/C42H52N6O2S2/c49-41(47(19-7-17-45-23-27-51-28-24-45)21-15-33-31-43-39-13-5-3-9-35(33)39)37-11-1-2-12-38(37)42(50)48(20-8-18-46-25-29-52-30-26-46)22-16-34-32-44-40-14-6-4-10-36(34)40/h1-6,9-14,31-32,43-44H,7-8,15-30H2/p+2
AuxInfo	1/1/N:3,4,1,2,5,6,35,36,7,8,9,10,11,12,33,34,37,38,41,42,39,40,25,26,27,28,29,30,31,32,13,14,19,20,15,16,17,18,21,22,23,24,43,44,45,46,47,48,49,50,51,52/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28,29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)/F:m/E:m/rA:106nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;s1;s2;s3;s4;s5;s6;;;d7;d8;d9;d10s17;d13s15;d14s16;d11s15;d12s16;s17;s18;;;;;s25;s26;s27;s28;s19;s20;;;s35;s36;s33;s34;s35;s36;s13s21;s14s22;s25s26s37;s27s28s38;s23s39s41;s24s40s42;d23;d24;s29s30;s31s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;/rC:;-3.083,-3.4202,0;-.0461,-2.38,0;-.7196,-3.1192,0;0,1.0058,0;-4.0836,-3.5223,0;.868,-.4978,0;-2.4997,-4.2332,0;.932,-2.588,0;-.4119,-4.0761,0;.868,1.5138,0;-4.5009,-4.4374,0;3.2858,.5023,0;-3.2492,-6.74,0;1.736,-.0012,0;-2.9056,-5.1471,0;1.2398,-3.5449,0;.5694,-4.2938,0;2.6938,-.3125,0;-2.4987,-6.0684,0;1.736,1.0058,0;-3.9074,-5.2493,0;2.9515,-3.9088,0;1.1052,-5.9598,0;9.2566,-4.0106,0;7.8904,-5.08,0;1.8463,-12.222,0;2.7716,-10.7543,0;9.8762,-4.8021,0;8.51,-5.8715,0;2.6967,-12.758,0;3.6219,-11.2903,0;3.0028,-1.2636,0;-1.5212,-6.2792,0;5.577,-3.5816,0;1.0462,-8.6049,0;6.5551,-3.7896,0;1.3523,-9.5569,0;3.3117,-2.2146,0;-.5437,-6.4901,0;4.5988,-3.3737,0;.74,-7.6529,0;2.6938,1.3169,0;-4.1197,-6.2338,0;8.2669,-4.1535,0;1.8881,-11.2228,0;3.6207,-3.1657,0;.4338,-6.7009,0;3.2605,-4.8599,0;2.0827,-6.1706,0;9.506,-5.7366,0;3.5888,-12.2949,0;-.4327,-.2506,0;-2.8776,-2.9643,0;-.1992,-1.904,0;-1.2082,-3.013,0;-.4337,1.2545,0;-4.3751,-3.116,0;.8677,-.9978,0;-2.0023,-4.1822,0;1.2672,-2.2169,0;-.7487,-4.4457,0;.868,2.0138,0;-4.9983,-4.4881,0;3.7858,.5023,0;-3.1985,-7.2374,0;9.1008,-3.5355,0;9.6977,-3.775,0;7.5558,-5.4515,0;7.4666,-4.8146,0;1.3579,-12.1151,0;1.6567,-12.6846,0;3.1073,-10.3837,0;2.4645,-10.3596,0;10.2097,-4.4296,0;10.3015,-5.065,0;8.6631,-6.3475,0;8.0683,-6.1058,0;2.3599,-13.1276,0;3.0014,-13.1545,0;4.111,-11.3943,0;3.8101,-10.8271,0;3.4783,-1.1091,0;2.5272,-1.4181,0;-1.6266,-6.768,0;-1.4158,-5.7905,0;5.473,-4.0707,0;5.681,-3.0926,0;1.5221,-8.4518,0;.5702,-8.758,0;6.6591,-3.3005,0;6.4511,-4.2787,0;.8763,-9.7099,0;1.8283,-9.4038,0;3.7873,-2.0602,0;2.8362,-2.3691,0;-.6491,-6.9788,0;-.4383,-6.0013,0;4.4949,-3.8627,0;4.7028,-2.8846,0;1.216,-7.4998,0;.264,-7.806,0;2.8483,1.7924,0;-4.5771,-6.4357,0;8.2834,-3.6538,0;1.3926,-11.29,0;
Duplicates	CHEMBL100298_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100298_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100298_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100298_p7.sdf