CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194455_p0 (2537067)

Formula C₂₈H₄₀N₆OS

MW 508.72

InChIKey SJSMJONZJKYFSI-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.57

logP 5.96768

PSA 115.08

MR 148.292

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.89712

PM7_Total_Energy_ev -5568.23751

PM7_Electronic_Energy_ev -59146.80146

PM7_Dipole_Debye 11.58547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.297

PM7_LUMO_Energy_ev -1.42

PM7_COSMO_Area_square_ang 507.95

PM7_COSMO_Volue_cubic_ang 655.28

PM7_Electron_Affinity_ev 1.42

PM7_Ionization_Energy_ev 9.297

PM7_Energy_Gap_ev 7.877

PM7_Global_Hardness_ev 3.9385

PM7_Global_Softness_ev 0.2539037704709915

PM7_Chemical_Potential_ev -5.3585

PM7_Electronigativity_ev 5.3585

PM7_Back_Donation_Energy_ev -0.984625

PM7_Electrophilicity_ev 3.6452357813888536

OPENEYE_Name ~{N}-[(1~{S})-1-(5-cyano-2-thienyl)-3-[(1~{R},5~{S})-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide

SMILES C(#N)c1ccc(s1)C(CCN2C3CCC2CC(C3)n4c(nnc4C(C)C)C)NC(=O)C5CCCCC5

Canonical_SMILES N#Cc1ccc(s1)[C@@H](NC(=O)C1CCCCC1)CCN1[C@@H]2CC[C@H]1C[C@H](C2)n1c(C)nnc1C(C)C

InChI 1/C28H40N6OS/c1-18(2)27-32-31-19(3)34(27)23-15-21-9-10-22(16-23)33(21)14-13-25(26-12-11-24(17-29)36-26)30-28(35)20-7-5-4-6-8-20/h11-12,18,20-23,25H,4-10,13-16H2,1-3H3,(H,30,35)/f/h30H

InChI_3D 1S/C28H40N6OS/c1-18(2)27-32-31-19(3)34(27)23-15-21-9-10-22(16-23)33(21)14-13-25(26-12-11-24(17-29)36-26)30-28(35)20-7-5-4-6-8-20/h11-12,18,20-23,25H,4-10,13-16H2,1-3H3,(H,30,35)/t21-,22+,23+,25-/m0/s1

AuxInfo 1/1/N:23,24,22,9,10,11,12,13,14,15,2,3,25,26,16,17,1,28,6,18,20,21,19,4,27,5,7,8,29,34,30,31,33,32,35,36/E:(1,2)(5,6)(7,8)(9,10)(15,16)(21,22)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1d2;d3;;;;;s9;s9;s10;s11;;s14;;;s8s12s13;s16s17;s14s16;s15s17;s6;;;;s25;s5s25;s7s23s24;t1;d6;d7s30;s6s7s19;s20s21s26;s8s27;d8;s4s5;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s34;/rC:1.1763,6.0611,0;.2169,7.5611,0;-.7615,7.7751,0;.313,6.5658,0;-1.2694,6.9119,0;1.6972,.5495,0;1.442,-1.0479,0;-3.8418,7.5306,0;-7.2397,8.4999,0;-6.3382,8.9325,0;-7.3216,7.5032,0;-5.51,8.3628,0;-6.4935,6.9334,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-5.5835,7.3603,0;;-1.6002,2.4331,0;-2.1336,1.3957,0;1.5416,1.5374,0;1.8757,-2.3939,0;.096,-1.4816,0;-2.1674,5.8193,0;-2.0701,4.8241,0;-2.2647,6.8146,0;.9858,-1.9377,0;2.0395,5.5563,0;2.5898,.0951,0;2.431,-.8968,0;.9876,-.1572,0;-1.9728,3.8288,0;-3.2599,6.7173,0;-3.4284,8.4411,0;-.6019,6.1611,0;.5909,7.893,0;-.9616,8.2333,0;-7.7375,8.4527,0;-7.3736,8.9816,0;-6.6291,9.3392,0;-5.9879,9.2893,0;-7.5296,7.0485,0;-7.8054,7.6296,0;-5.3033,8.818,0;-5.0255,8.2392,0;-6.205,6.5251,0;-6.8448,6.5777,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-5.4511,6.8782,0;-.2476,-.4344,0;-1.2032,2.7371,0;-2.1118,.8962,0;2.0355,1.6151,0;1.0477,1.4596,0;1.4638,2.0313,0;2.1038,-1.949,0;2.3207,-2.622,0;1.6476,-2.8389,0;.3241,-1.0366,0;-.1321,-1.9265,0;-.349,-1.2535,0;-2.665,5.7707,0;-1.6697,5.868,0;-1.5725,4.8727,0;-2.5677,4.7754,0;-2.3133,7.3122,0;.7577,-2.3827,0;-3.4666,6.262,0;

Duplicates CHEMBL5194455_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194455_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194455_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194455_p0.sdf

Formula	C₂₈H₄₀N₆OS
MW	508.72
InChIKey	SJSMJONZJKYFSI-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.57
logP	5.96768
PSA	115.08
MR	148.292
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.89712
PM7_Total_Energy_ev	-5568.23751
PM7_Electronic_Energy_ev	-59146.80146
PM7_Dipole_Debye	11.58547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.297
PM7_LUMO_Energy_ev	-1.42
PM7_COSMO_Area_square_ang	507.95
PM7_COSMO_Volue_cubic_ang	655.28
PM7_Electron_Affinity_ev	1.42
PM7_Ionization_Energy_ev	9.297
PM7_Energy_Gap_ev	7.877
PM7_Global_Hardness_ev	3.9385
PM7_Global_Softness_ev	0.2539037704709915
PM7_Chemical_Potential_ev	-5.3585
PM7_Electronigativity_ev	5.3585
PM7_Back_Donation_Energy_ev	-0.984625
PM7_Electrophilicity_ev	3.6452357813888536
OPENEYE_Name	~{N}-[(1~{S})-1-(5-cyano-2-thienyl)-3-[(1~{R},5~{S})-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide
SMILES	C(#N)c1ccc(s1)C(CCN2C3CCC2CC(C3)n4c(nnc4C(C)C)C)NC(=O)C5CCCCC5
Canonical_SMILES	N#Cc1ccc(s1)[C@@H](NC(=O)C1CCCCC1)CCN1[C@@H]2CC[C@H]1C[C@H](C2)n1c(C)nnc1C(C)C
InChI	1/C28H40N6OS/c1-18(2)27-32-31-19(3)34(27)23-15-21-9-10-22(16-23)33(21)14-13-25(26-12-11-24(17-29)36-26)30-28(35)20-7-5-4-6-8-20/h11-12,18,20-23,25H,4-10,13-16H2,1-3H3,(H,30,35)/f/h30H
InChI_3D	1S/C28H40N6OS/c1-18(2)27-32-31-19(3)34(27)23-15-21-9-10-22(16-23)33(21)14-13-25(26-12-11-24(17-29)36-26)30-28(35)20-7-5-4-6-8-20/h11-12,18,20-23,25H,4-10,13-16H2,1-3H3,(H,30,35)/t21-,22+,23+,25-/m0/s1
AuxInfo	1/1/N:23,24,22,9,10,11,12,13,14,15,2,3,25,26,16,17,1,28,6,18,20,21,19,4,27,5,7,8,29,34,30,31,33,32,35,36/E:(1,2)(5,6)(7,8)(9,10)(15,16)(21,22)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1d2;d3;;;;;s9;s9;s10;s11;;s14;;;s8s12s13;s16s17;s14s16;s15s17;s6;;;;s25;s5s25;s7s23s24;t1;d6;d7s30;s6s7s19;s20s21s26;s8s27;d8;s4s5;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s34;/rC:1.1763,6.0611,0;.2169,7.5611,0;-.7615,7.7751,0;.313,6.5658,0;-1.2694,6.9119,0;1.6972,.5495,0;1.442,-1.0479,0;-3.8418,7.5306,0;-7.2397,8.4999,0;-6.3382,8.9325,0;-7.3216,7.5032,0;-5.51,8.3628,0;-6.4935,6.9334,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-5.5835,7.3603,0;;-1.6002,2.4331,0;-2.1336,1.3957,0;1.5416,1.5374,0;1.8757,-2.3939,0;.096,-1.4816,0;-2.1674,5.8193,0;-2.0701,4.8241,0;-2.2647,6.8146,0;.9858,-1.9377,0;2.0395,5.5563,0;2.5898,.0951,0;2.431,-.8968,0;.9876,-.1572,0;-1.9728,3.8288,0;-3.2599,6.7173,0;-3.4284,8.4411,0;-.6019,6.1611,0;.5909,7.893,0;-.9616,8.2333,0;-7.7375,8.4527,0;-7.3736,8.9816,0;-6.6291,9.3392,0;-5.9879,9.2893,0;-7.5296,7.0485,0;-7.8054,7.6296,0;-5.3033,8.818,0;-5.0255,8.2392,0;-6.205,6.5251,0;-6.8448,6.5777,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-5.4511,6.8782,0;-.2476,-.4344,0;-1.2032,2.7371,0;-2.1118,.8962,0;2.0355,1.6151,0;1.0477,1.4596,0;1.4638,2.0313,0;2.1038,-1.949,0;2.3207,-2.622,0;1.6476,-2.8389,0;.3241,-1.0366,0;-.1321,-1.9265,0;-.349,-1.2535,0;-2.665,5.7707,0;-1.6697,5.868,0;-1.5725,4.8727,0;-2.5677,4.7754,0;-2.3133,7.3122,0;.7577,-2.3827,0;-3.4666,6.262,0;
Duplicates	CHEMBL5194455_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194455_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194455_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194455_p0.sdf