CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194455_p7 (2537068)

Formula C₂₈H₄₁N₆OS

MW 509.73

InChIKey SJSMJONZJKYFSI-SRTHQYHLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.57

logP 6.18188

PSA 116.28

MR 149.254

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.45075

PM7_Total_Energy_ev -5575.75326

PM7_Electronic_Energy_ev -60506.13921

PM7_Dipole_Debye 8.75897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.063

PM7_LUMO_Energy_ev -3.958

PM7_COSMO_Area_square_ang 499.98

PM7_COSMO_Volue_cubic_ang 649.9

PM7_Electron_Affinity_ev 3.958

PM7_Ionization_Energy_ev 12.063

PM7_Energy_Gap_ev 8.105

PM7_Global_Hardness_ev 4.0525

PM7_Global_Softness_ev 0.24676125848241826

PM7_Chemical_Potential_ev -8.0105

PM7_Electronigativity_ev 8.0105

PM7_Back_Donation_Energy_ev -1.013125

PM7_Electrophilicity_ev 7.917101819864281

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-azoniabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide

SMILES C(#N)c1ccc(s1)C(CC[NH+]2C3CCC2CC(C3)n4c(nnc4C(C)C)C)NC(=O)C5CCCCC5

Canonical_SMILES N#Cc1ccc(s1)[C@@H](NC(=O)C1CCCCC1)CC[N@@H+]1[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)/p+1/fC28H41N6OS/h30,33H/q+1

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)/p+1/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:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-2.1216,7.6859,0;-3.9021,7.7021,0;-4.616,6.9996,0;-3.0161,7.2387,0;-4.1706,6.1025,0;1.6972,.5495,0;1.442,-1.0479,0;-6.0943,4.2862,0;-8.7628,1.97,0;-8.6325,2.9615,0;-7.9728,1.3568,0;-7.7029,3.3437,0;-7.0431,1.7391,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-6.9034,2.7344,0;;-1.6002,2.4331,0;-2.1336,1.3957,0;1.5416,1.5374,0;1.8757,-2.3939,0;.096,-1.4816,0;-3.7462,4.7535,0;-2.8595,4.2911,0;-4.6329,5.2158,0;.9858,-1.9377,0;-1.2272,8.1331,0;2.5898,.0951,0;2.431,-.8968,0;.9876,-.1572,0;-1.9728,3.8288,0;-5.0952,4.3291,0;-6.6311,5.1299,0;-3.1771,6.2514,0;-3.9758,8.1967,0;-5.1091,7.0824,0;-8.9953,1.5273,0;-9.2394,2.1211,0;-9.1321,2.94,0;-8.7399,3.4498,0;-7.7057,.9342,0;-8.343,1.0207,0;-7.9712,3.7656,0;-7.3347,3.682,0;-6.5435,1.7576,0;-6.9372,1.2504,0;-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;-6.4273,2.5819,0;-.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;-3.9774,4.3101,0;-3.515,5.1968,0;-2.6283,4.7345,0;-3.0907,3.8478,0;-5.0763,5.447,0;.7577,-2.3827,0;-4.8269,3.9072,0;-1.5826,4.1415,0;

Duplicates CHEMBL5194455_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194455_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194455_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194455_p7.sdf

Formula	C₂₈H₄₁N₆OS
MW	509.73
InChIKey	SJSMJONZJKYFSI-SRTHQYHLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.57
logP	6.18188
PSA	116.28
MR	149.254
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.45075
PM7_Total_Energy_ev	-5575.75326
PM7_Electronic_Energy_ev	-60506.13921
PM7_Dipole_Debye	8.75897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.063
PM7_LUMO_Energy_ev	-3.958
PM7_COSMO_Area_square_ang	499.98
PM7_COSMO_Volue_cubic_ang	649.9
PM7_Electron_Affinity_ev	3.958
PM7_Ionization_Energy_ev	12.063
PM7_Energy_Gap_ev	8.105
PM7_Global_Hardness_ev	4.0525
PM7_Global_Softness_ev	0.24676125848241826
PM7_Chemical_Potential_ev	-8.0105
PM7_Electronigativity_ev	8.0105
PM7_Back_Donation_Energy_ev	-1.013125
PM7_Electrophilicity_ev	7.917101819864281
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-azoniabicyclo[3.2.1]octan-8-yl]propyl]cyclohexanecarboxamide
SMILES	C(#N)c1ccc(s1)C(CC[NH+]2C3CCC2CC(C3)n4c(nnc4C(C)C)C)NC(=O)C5CCCCC5
Canonical_SMILES	N#Cc1ccc(s1)[C@@H](NC(=O)C1CCCCC1)CC[N@@H+]1[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)/p+1/fC28H41N6OS/h30,33H/q+1
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)/p+1/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:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-2.1216,7.6859,0;-3.9021,7.7021,0;-4.616,6.9996,0;-3.0161,7.2387,0;-4.1706,6.1025,0;1.6972,.5495,0;1.442,-1.0479,0;-6.0943,4.2862,0;-8.7628,1.97,0;-8.6325,2.9615,0;-7.9728,1.3568,0;-7.7029,3.3437,0;-7.0431,1.7391,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-6.9034,2.7344,0;;-1.6002,2.4331,0;-2.1336,1.3957,0;1.5416,1.5374,0;1.8757,-2.3939,0;.096,-1.4816,0;-3.7462,4.7535,0;-2.8595,4.2911,0;-4.6329,5.2158,0;.9858,-1.9377,0;-1.2272,8.1331,0;2.5898,.0951,0;2.431,-.8968,0;.9876,-.1572,0;-1.9728,3.8288,0;-5.0952,4.3291,0;-6.6311,5.1299,0;-3.1771,6.2514,0;-3.9758,8.1967,0;-5.1091,7.0824,0;-8.9953,1.5273,0;-9.2394,2.1211,0;-9.1321,2.94,0;-8.7399,3.4498,0;-7.7057,.9342,0;-8.343,1.0207,0;-7.9712,3.7656,0;-7.3347,3.682,0;-6.5435,1.7576,0;-6.9372,1.2504,0;-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;-6.4273,2.5819,0;-.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;-3.9774,4.3101,0;-3.515,5.1968,0;-2.6283,4.7345,0;-3.0907,3.8478,0;-5.0763,5.447,0;.7577,-2.3827,0;-4.8269,3.9072,0;-1.5826,4.1415,0;
Duplicates	CHEMBL5194455_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194455_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194455_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194455_p7.sdf