CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106633_p7 (7012)

Formula C₄₀H₅₆N₈O₆S₂

MW 809.05

InChIKey PHRPVVBORYLBTD-UJZCIJNGNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 112

Number_Heavy_Atoms 56

Number_Rings 4

Number_Bonds 115

Rotat_Bonds 23

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 14

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 3.15

logP 4.9382

PSA 258.42

MR 230.719

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.48882

PM7_Total_Energy_ev -9271.44563

PM7_Electronic_Energy_ev -123172.07058

PM7_Dipole_Debye 8.90485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.707

PM7_LUMO_Energy_ev -5.754

PM7_COSMO_Area_square_ang 684.22

PM7_COSMO_Volue_cubic_ang 997.89

PM7_Electron_Affinity_ev 5.754

PM7_Ionization_Energy_ev 13.707

PM7_Energy_Gap_ev 7.953

PM7_Global_Hardness_ev 3.9765

PM7_Global_Softness_ev 0.2514774299006664

PM7_Chemical_Potential_ev -9.7305

PM7_Electronigativity_ev 9.7305

PM7_Back_Donation_Energy_ev -0.994125

PM7_Electrophilicity_ev 11.905272255752546

OPENEYE_Name (2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-2-oxo-1-[[(~{Z})-3-phenylprop-2-enoyl]amino]ethyl]-~{N}-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-2-oxo-1-[[(~{Z})-3-phenylprop-2-enoyl]amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carboxamide

SMILES c1ccc(cc1)C=CC(=O)NC(C(=O)NCC)C2[NH2+]C(C(S2)(C)C)C(=O)NCCNC(=O)C3C(SC([NH2+]3)C(C(=O)NCC)NC(=O)C=Cc4ccccc4)(C)C

Canonical_SMILES CCNC(=O)[C@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)NCCNC(=O)[C@@H]1[NH2+][C@H](SC1(C)C)[C@@H](C(=O)NCC)NC(=O)/C=Cc1ccccc1)NC(=O)/C=Cc1ccccc1

InChI 1/C40H54N8O6S2/c1-7-41-33(51)29(45-27(49)21-19-25-15-11-9-12-16-25)37-47-31(39(3,4)55-37)35(53)43-23-24-44-36(54)32-40(5,6)56-38(48-32)30(34(52)42-8-2)46-28(50)22-20-26-17-13-10-14-18-26/h9-22,29-32,37-38,47-48H,7-8,23-24H2,1-6H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,49)(H,46,50)/p+2/fC40H56N8O6S2/h41-48H/q+2

InChI_3D 1S/C40H54N8O6S2/c1-7-41-33(51)29(45-27(49)21-19-25-15-11-9-12-16-25)37-47-31(39(3,4)55-37)35(53)43-23-24-44-36(54)32-40(5,6)56-38(48-32)30(34(52)42-8-2)46-28(50)22-20-26-17-13-10-14-18-26/h9-22,29-32,37-38,47-48H,7-8,23-24H2,1-6H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,49)(H,46,50)/p+2/b21-19-,22-20-/t29-,30-,31+,32+,37-,38-/m1/s1

AuxInfo 1/1/N:33,34,29,30,31,32,35,36,1,2,3,4,5,6,7,8,9,10,13,14,15,16,37,38,11,12,17,18,39,40,23,24,21,22,19,20,25,26,27,28,47,48,45,46,43,44,41,42,49,50,53,54,51,52,55,56/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)(53,54)(55,56)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;w13;w14;s15;s16;;;;;s19;s20;;;s23;s24;s27;s27;s28;s28;;;s33;s34;;s37;s21s25;s22s26;s23s25;s24s26;s17s39;s18s40;s19s37;s20s38;s21s35;s22s36;d17;d18;d19;d20;d21;d22;s25s27;s26s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s41;s42;/rC:3.3253,7.8871,0;-13.6203,-1.9947,0;3.8269,7.022,0;2.3253,7.891,0;-12.9539,-2.7403,0;-13.3133,-1.043,0;3.3235,6.152,0;1.8218,7.021,0;-11.9705,-2.5321,0;-12.33,-.8347,0;2.3183,6.147,0;-11.6535,-1.5782,0;1.8175,5.2815,0;-10.6752,-1.3711,0;2.3166,4.415,0;-10.0067,-2.1147,0;1.8157,3.5495,0;-9.0284,-1.9076,0;.1814,-1.7406,0;-4.1772,-1.6921,0;2.6795,1.3165,0;-7.1743,-3.4224,0;;-5.0904,-1.2845,0;1.3131,.9519,0;-6.4032,-2.2369,0;-.3065,.9519,0;-5.9,-.6974,0;-1.9057,.2411,0;-1.1836,2.4662,0;-4.7275,.6017,0;-6.5668,.0478,0;5.2771,.8139,0;-7.5037,-6.0475,0;4.4115,1.3148,0;-7.7108,-5.0692,0;-1.5413,-1.9201,0;-2.4545,-1.5126,0;1.814,1.8174,0;-7.3815,-2.4441,0;1.0014,0,0;-5.4016,-2.2364,0;2.3148,2.6829,0;-8.3598,-2.6512,0;-.6282,-2.3276,0;-3.3677,-1.105,0;3.546,1.8157,0;-7.918,-4.0909,0;.8157,3.5505,0;-8.7186,-.9567,0;1.0946,-2.1481,0;-4.0736,-2.6867,0;2.6785,.3165,0;-6.2235,-3.7321,0;.5007,1.5426,0;-6.7123,-1.2812,0;3.5757,8.3198,0;-14.1095,-2.0983,0;4.3269,7.0222,0;2.0763,8.3246,0;-13.1095,-3.2155,0;-13.6482,-.6716,0;3.5743,5.7194,0;1.3218,7.023,0;-11.6373,-2.9049,0;-12.1765,-.3589,0;1.3175,5.282,0;-10.5204,-.8957,0;2.8166,4.4145,0;-10.1616,-2.5901,0;-.4893,-.1031,0;-4.8404,-.8515,0;1.7695,.7478,0;-6.351,-2.7342,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.6163,2.2156,0;-.751,2.7168,0;-1.4342,2.8989,0;-4.3563,.2667,0;-5.0987,.9367,0;-4.3925,.9729,0;-6.9394,-.2856,0;-6.1941,.3812,0;-6.9001,.4204,0;5.5275,1.2467,0;5.0266,.3812,0;5.7098,.5635,0;-7.9928,-6.1511,0;-7.0145,-5.944,0;-7.4001,-6.5367,0;4.1611,.882,0;4.662,1.7476,0;-7.2217,-4.9656,0;-8.2,-5.1728,0;-1.3376,-1.4635,0;-1.7451,-2.3767,0;-2.6583,-1.9691,0;-2.2508,-1.056,0;1.3812,2.0679,0;-7.4851,-1.9549,0;1.4903,-.1047,0;-5.454,-2.7336,0;2.8148,2.6824,0;-8.5147,-3.1266,0;-.5763,-2.825,0;-3.4195,-.6077,0;3.5465,2.3157,0;-8.3934,-3.9361,0;.9488,-.4972,0;-4.9126,-2.3408,0;

Duplicates CHEMBL106633_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106633_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106633_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106633_p7.sdf

Formula	C₄₀H₅₆N₈O₆S₂
MW	809.05
InChIKey	PHRPVVBORYLBTD-UJZCIJNGNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	112
Number_Heavy_Atoms	56
Number_Rings	4
Number_Bonds	115
Rotat_Bonds	23
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	14
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	3.15
logP	4.9382
PSA	258.42
MR	230.719
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.48882
PM7_Total_Energy_ev	-9271.44563
PM7_Electronic_Energy_ev	-123172.07058
PM7_Dipole_Debye	8.90485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.707
PM7_LUMO_Energy_ev	-5.754
PM7_COSMO_Area_square_ang	684.22
PM7_COSMO_Volue_cubic_ang	997.89
PM7_Electron_Affinity_ev	5.754
PM7_Ionization_Energy_ev	13.707
PM7_Energy_Gap_ev	7.953
PM7_Global_Hardness_ev	3.9765
PM7_Global_Softness_ev	0.2514774299006664
PM7_Chemical_Potential_ev	-9.7305
PM7_Electronigativity_ev	9.7305
PM7_Back_Donation_Energy_ev	-0.994125
PM7_Electrophilicity_ev	11.905272255752546
OPENEYE_Name	(2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-2-oxo-1-[[(~{Z})-3-phenylprop-2-enoyl]amino]ethyl]-~{N}-[2-[[(2~{R},4~{S})-2-[(1~{R})-2-(ethylamino)-2-oxo-1-[[(~{Z})-3-phenylprop-2-enoyl]amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidin-3-ium-4-carboxamide
SMILES	c1ccc(cc1)C=CC(=O)NC(C(=O)NCC)C2[NH2+]C(C(S2)(C)C)C(=O)NCCNC(=O)C3C(SC([NH2+]3)C(C(=O)NCC)NC(=O)C=Cc4ccccc4)(C)C
Canonical_SMILES	CCNC(=O)[C@H]([C@@H]1[NH2+][C@H](C(S1)(C)C)C(=O)NCCNC(=O)[C@@H]1[NH2+][C@H](SC1(C)C)[C@@H](C(=O)NCC)NC(=O)/C=Cc1ccccc1)NC(=O)/C=Cc1ccccc1
InChI	1/C40H54N8O6S2/c1-7-41-33(51)29(45-27(49)21-19-25-15-11-9-12-16-25)37-47-31(39(3,4)55-37)35(53)43-23-24-44-36(54)32-40(5,6)56-38(48-32)30(34(52)42-8-2)46-28(50)22-20-26-17-13-10-14-18-26/h9-22,29-32,37-38,47-48H,7-8,23-24H2,1-6H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,49)(H,46,50)/p+2/fC40H56N8O6S2/h41-48H/q+2
InChI_3D	1S/C40H54N8O6S2/c1-7-41-33(51)29(45-27(49)21-19-25-15-11-9-12-16-25)37-47-31(39(3,4)55-37)35(53)43-23-24-44-36(54)32-40(5,6)56-38(48-32)30(34(52)42-8-2)46-28(50)22-20-26-17-13-10-14-18-26/h9-22,29-32,37-38,47-48H,7-8,23-24H2,1-6H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,49)(H,46,50)/p+2/b21-19-,22-20-/t29-,30-,31+,32+,37-,38-/m1/s1
AuxInfo	1/1/N:33,34,29,30,31,32,35,36,1,2,3,4,5,6,7,8,9,10,13,14,15,16,37,38,11,12,17,18,39,40,23,24,21,22,19,20,25,26,27,28,47,48,45,46,43,44,41,42,49,50,53,54,51,52,55,56/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)(53,54)(55,56)/gE:(1,2)(3,4)(5,6)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;w13;w14;s15;s16;;;;;s19;s20;;;s23;s24;s27;s27;s28;s28;;;s33;s34;;s37;s21s25;s22s26;s23s25;s24s26;s17s39;s18s40;s19s37;s20s38;s21s35;s22s36;d17;d18;d19;d20;d21;d22;s25s27;s26s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s41;s42;/rC:3.3253,7.8871,0;-13.6203,-1.9947,0;3.8269,7.022,0;2.3253,7.891,0;-12.9539,-2.7403,0;-13.3133,-1.043,0;3.3235,6.152,0;1.8218,7.021,0;-11.9705,-2.5321,0;-12.33,-.8347,0;2.3183,6.147,0;-11.6535,-1.5782,0;1.8175,5.2815,0;-10.6752,-1.3711,0;2.3166,4.415,0;-10.0067,-2.1147,0;1.8157,3.5495,0;-9.0284,-1.9076,0;.1814,-1.7406,0;-4.1772,-1.6921,0;2.6795,1.3165,0;-7.1743,-3.4224,0;;-5.0904,-1.2845,0;1.3131,.9519,0;-6.4032,-2.2369,0;-.3065,.9519,0;-5.9,-.6974,0;-1.9057,.2411,0;-1.1836,2.4662,0;-4.7275,.6017,0;-6.5668,.0478,0;5.2771,.8139,0;-7.5037,-6.0475,0;4.4115,1.3148,0;-7.7108,-5.0692,0;-1.5413,-1.9201,0;-2.4545,-1.5126,0;1.814,1.8174,0;-7.3815,-2.4441,0;1.0014,0,0;-5.4016,-2.2364,0;2.3148,2.6829,0;-8.3598,-2.6512,0;-.6282,-2.3276,0;-3.3677,-1.105,0;3.546,1.8157,0;-7.918,-4.0909,0;.8157,3.5505,0;-8.7186,-.9567,0;1.0946,-2.1481,0;-4.0736,-2.6867,0;2.6785,.3165,0;-6.2235,-3.7321,0;.5007,1.5426,0;-6.7123,-1.2812,0;3.5757,8.3198,0;-14.1095,-2.0983,0;4.3269,7.0222,0;2.0763,8.3246,0;-13.1095,-3.2155,0;-13.6482,-.6716,0;3.5743,5.7194,0;1.3218,7.023,0;-11.6373,-2.9049,0;-12.1765,-.3589,0;1.3175,5.282,0;-10.5204,-.8957,0;2.8166,4.4145,0;-10.1616,-2.5901,0;-.4893,-.1031,0;-4.8404,-.8515,0;1.7695,.7478,0;-6.351,-2.7342,0;-1.7026,-.2158,0;-2.1087,.698,0;-2.3626,.038,0;-1.6163,2.2156,0;-.751,2.7168,0;-1.4342,2.8989,0;-4.3563,.2667,0;-5.0987,.9367,0;-4.3925,.9729,0;-6.9394,-.2856,0;-6.1941,.3812,0;-6.9001,.4204,0;5.5275,1.2467,0;5.0266,.3812,0;5.7098,.5635,0;-7.9928,-6.1511,0;-7.0145,-5.944,0;-7.4001,-6.5367,0;4.1611,.882,0;4.662,1.7476,0;-7.2217,-4.9656,0;-8.2,-5.1728,0;-1.3376,-1.4635,0;-1.7451,-2.3767,0;-2.6583,-1.9691,0;-2.2508,-1.056,0;1.3812,2.0679,0;-7.4851,-1.9549,0;1.4903,-.1047,0;-5.454,-2.7336,0;2.8148,2.6824,0;-8.5147,-3.1266,0;-.5763,-2.825,0;-3.4195,-.6077,0;3.5465,2.3157,0;-8.3934,-3.9361,0;.9488,-.4972,0;-4.9126,-2.3408,0;
Duplicates	CHEMBL106633_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106633_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106633_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106633_p7.sdf