CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185113_p7 (2526876)

Formula C₃₄H₄₃N₄O₄S

MW 603.8

InChIKey WBKKSIZQDJZMID-IPOIEJEPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 86

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.38

logP 6.3911

PSA 108.4

MR 179.004

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.14045

PM7_Total_Energy_ev -6852.87002

PM7_Electronic_Energy_ev -78525.00119

PM7_Dipole_Debye 24.54588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.633

PM7_LUMO_Energy_ev -3.502

PM7_COSMO_Area_square_ang 536.42

PM7_COSMO_Volue_cubic_ang 774.58

PM7_Electron_Affinity_ev 3.502

PM7_Ionization_Energy_ev 11.633

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -7.5675

PM7_Electronigativity_ev 7.5675

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 7.043052053867913

OPENEYE_Name ~{N}-[(1~{S})-2-[[(~{E},1~{S})-3-(benzenesulfonyl)-1-(2-phenylethyl)allyl]amino]-1-benzyl-2-oxo-ethyl]-4-isopropyl-piperazin-4-ium-1-carboxamide

SMILES c1ccc(cc1)CCC(C=CS(=O)(=O)c2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)N4CC[NH+](CC4)C(C)C

Canonical_SMILES O=C([C@@H](NC(=O)N1CC[N@H+](CC1)C(C)C)Cc1ccccc1)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1

InChI 1/C34H42N4O4S/c1-27(2)37-21-23-38(24-22-37)34(40)36-32(26-29-14-8-4-9-15-29)33(39)35-30(19-18-28-12-6-3-7-13-28)20-25-43(41,42)31-16-10-5-11-17-31/h3-17,20,25,27,30,32H,18-19,21-24,26H2,1-2H3,(H,35,39)(H,36,40)/p+1/fC34H43N4O4S/h35-37H/q+1

InChI_3D 1S/C34H42N4O4S/c1-27(2)37-21-23-38(24-22-37)34(40)36-32(26-29-14-8-4-9-15-29)33(39)35-30(19-18-28-12-6-3-7-13-28)20-25-43(41,42)31-16-10-5-11-17-31/h3-17,20,25,27,30,32H,18-19,21-24,26H2,1-2H3,(H,35,39)(H,36,40)/p+1/b25-20+/t30-,32-/m0/s1

AuxInfo 1/1/N:27,28,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,29,31,19,25,26,23,24,20,30,34,16,17,32,18,33,21,22,37,38,36,35,39,40,41,42,43/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(21,22)(23,24)(41,42)/F:m/E:m/CRV:43.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;w19;;;;;s23;s24;;;s16;s17;s29;s19s31;s21s30;s27s28;s22s23s24;s25s26s34;s21s32;s22s33;d21;d22;;;s18s20d41d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s37;s38;s36;/rC:4.2334,-8.874,0;.7334,-6.758,0;5.0995,1.6468,0;5.1009,-8.3765,0;3.3659,-8.3765,0;1.6009,-6.2605,0;-.1341,-6.2605,0;5.967,1.1493,0;4.232,1.1493,0;5.1009,-7.3713,0;3.3659,-7.3713,0;1.6009,-5.2553,0;-.1341,-5.2553,0;5.967,.1441,0;4.232,.1441,0;4.2334,-6.8636,0;.7334,-4.7476,0;5.0995,-.3636,0;4.2334,-2.8636,0;5.0994,-2.3636,0;2.7334,-2.9976,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.9043,3.6158,0;.5047,3.4953,0;4.2334,-5.8636,0;.7334,-2.9976,0;4.2334,-4.8636,0;4.2334,-3.8636,0;1.7334,-2.9976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;3.2334,-3.8636,0;1.7334,-1.9976,0;3.2334,-2.1316,0;.0014,-1.9976,0;6.0994,-1.3636,0;4.0994,-1.3636,0;5.0994,-1.3636,0;4.2334,-9.374,0;.7334,-7.258,0;5.0995,2.1468,0;5.5336,-8.6272,0;2.9333,-8.6272,0;2.0336,-6.5111,0;-.5667,-6.5111,0;6.3996,1.3999,0;3.7993,1.3999,0;5.5347,-7.1226,0;2.9322,-7.1226,0;2.0347,-5.0066,0;-.5678,-5.0066,0;6.4007,-.1046,0;3.7982,-.1046,0;3.8004,-2.6136,0;5.5325,-2.6136,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.5219,3.9379,0;-1.2867,3.2937,0;-1.2265,3.9982,0;.1826,3.8777,0;.8269,3.1129,0;.8871,3.8174,0;4.7334,-5.8636,0;3.7334,-5.8636,0;.7334,-2.4976,0;.2334,-2.9976,0;4.7334,-4.8636,0;3.7334,-4.8636,0;4.7334,-3.8636,0;1.7334,-3.4976,0;-.6425,2.5289,0;2.9834,-4.2966,0;2.1664,-1.7476,0;1.1895,1.895,0;

Duplicates CHEMBL5185113_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185113_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185113_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185113_p7.sdf

Formula	C₃₄H₄₃N₄O₄S
MW	603.8
InChIKey	WBKKSIZQDJZMID-IPOIEJEPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	86
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.38
logP	6.3911
PSA	108.4
MR	179.004
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.14045
PM7_Total_Energy_ev	-6852.87002
PM7_Electronic_Energy_ev	-78525.00119
PM7_Dipole_Debye	24.54588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.633
PM7_LUMO_Energy_ev	-3.502
PM7_COSMO_Area_square_ang	536.42
PM7_COSMO_Volue_cubic_ang	774.58
PM7_Electron_Affinity_ev	3.502
PM7_Ionization_Energy_ev	11.633
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-7.5675
PM7_Electronigativity_ev	7.5675
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	7.043052053867913
OPENEYE_Name	~{N}-[(1~{S})-2-[[(~{E},1~{S})-3-(benzenesulfonyl)-1-(2-phenylethyl)allyl]amino]-1-benzyl-2-oxo-ethyl]-4-isopropyl-piperazin-4-ium-1-carboxamide
SMILES	c1ccc(cc1)CCC(C=CS(=O)(=O)c2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)N4CC[NH+](CC4)C(C)C
Canonical_SMILES	O=C([C@@H](NC(=O)N1CC[N@H+](CC1)C(C)C)Cc1ccccc1)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChI	1/C34H42N4O4S/c1-27(2)37-21-23-38(24-22-37)34(40)36-32(26-29-14-8-4-9-15-29)33(39)35-30(19-18-28-12-6-3-7-13-28)20-25-43(41,42)31-16-10-5-11-17-31/h3-17,20,25,27,30,32H,18-19,21-24,26H2,1-2H3,(H,35,39)(H,36,40)/p+1/fC34H43N4O4S/h35-37H/q+1
InChI_3D	1S/C34H42N4O4S/c1-27(2)37-21-23-38(24-22-37)34(40)36-32(26-29-14-8-4-9-15-29)33(39)35-30(19-18-28-12-6-3-7-13-28)20-25-43(41,42)31-16-10-5-11-17-31/h3-17,20,25,27,30,32H,18-19,21-24,26H2,1-2H3,(H,35,39)(H,36,40)/p+1/b25-20+/t30-,32-/m0/s1
AuxInfo	1/1/N:27,28,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,29,31,19,25,26,23,24,20,30,34,16,17,32,18,33,21,22,37,38,36,35,39,40,41,42,43/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(21,22)(23,24)(41,42)/F:m/E:m/CRV:43.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;w19;;;;;s23;s24;;;s16;s17;s29;s19s31;s21s30;s27s28;s22s23s24;s25s26s34;s21s32;s22s33;d21;d22;;;s18s20d41d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s20;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s37;s38;s36;/rC:4.2334,-8.874,0;.7334,-6.758,0;5.0995,1.6468,0;5.1009,-8.3765,0;3.3659,-8.3765,0;1.6009,-6.2605,0;-.1341,-6.2605,0;5.967,1.1493,0;4.232,1.1493,0;5.1009,-7.3713,0;3.3659,-7.3713,0;1.6009,-5.2553,0;-.1341,-5.2553,0;5.967,.1441,0;4.232,.1441,0;4.2334,-6.8636,0;.7334,-4.7476,0;5.0995,-.3636,0;4.2334,-2.8636,0;5.0994,-2.3636,0;2.7334,-2.9976,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.9043,3.6158,0;.5047,3.4953,0;4.2334,-5.8636,0;.7334,-2.9976,0;4.2334,-4.8636,0;4.2334,-3.8636,0;1.7334,-2.9976,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;3.2334,-3.8636,0;1.7334,-1.9976,0;3.2334,-2.1316,0;.0014,-1.9976,0;6.0994,-1.3636,0;4.0994,-1.3636,0;5.0994,-1.3636,0;4.2334,-9.374,0;.7334,-7.258,0;5.0995,2.1468,0;5.5336,-8.6272,0;2.9333,-8.6272,0;2.0336,-6.5111,0;-.5667,-6.5111,0;6.3996,1.3999,0;3.7993,1.3999,0;5.5347,-7.1226,0;2.9322,-7.1226,0;2.0347,-5.0066,0;-.5678,-5.0066,0;6.4007,-.1046,0;3.7982,-.1046,0;3.8004,-2.6136,0;5.5325,-2.6136,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.5219,3.9379,0;-1.2867,3.2937,0;-1.2265,3.9982,0;.1826,3.8777,0;.8269,3.1129,0;.8871,3.8174,0;4.7334,-5.8636,0;3.7334,-5.8636,0;.7334,-2.4976,0;.2334,-2.9976,0;4.7334,-4.8636,0;3.7334,-4.8636,0;4.7334,-3.8636,0;1.7334,-3.4976,0;-.6425,2.5289,0;2.9834,-4.2966,0;2.1664,-1.7476,0;1.1895,1.895,0;
Duplicates	CHEMBL5185113_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185113_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185113_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185113_p7.sdf