CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197247_p7 (2540109)

Formula C₂₈H₃₉N₆O₃S₂

MW 571.77

InChIKey HXHSUXXDLHROMO-NSXUSOIJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.5

logP 6.4235

PSA 147.04

MR 158.416

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 86.43655

PM7_Total_Energy_ev -6315.78315

PM7_Electronic_Energy_ev -68909.72124

PM7_Dipole_Debye 14.92374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.78

PM7_LUMO_Energy_ev -3.324

PM7_COSMO_Area_square_ang 528.01

PM7_COSMO_Volue_cubic_ang 692.26

PM7_Electron_Affinity_ev 3.324

PM7_Ionization_Energy_ev 11.78

PM7_Energy_Gap_ev 8.456

PM7_Global_Hardness_ev 4.228

PM7_Global_Softness_ev 0.23651844843897823

PM7_Chemical_Potential_ev -7.552

PM7_Electronigativity_ev 7.552

PM7_Back_Donation_Energy_ev -1.057

PM7_Electrophilicity_ev 6.744643330179754

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

SMILES c1cc(cc(c1)S(=O)(=O)NC)C(=O)NC(c2cccs2)CC[NH+]3C4CCC3CC(C4)n5c(nnc5C(C)C)C

Canonical_SMILES CNS(=O)(=O)c1cccc(c1)C(=O)N[C@H](c1cccs1)CC[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)n1c(C)nnc1C(C)C

InChI 1/C28H38N6O3S2/c1-18(2)27-32-31-19(3)34(27)23-16-21-10-11-22(17-23)33(21)13-12-25(26-9-6-14-38-26)30-28(35)20-7-5-8-24(15-20)39(36,37)29-4/h5-9,14-15,18,21-23,25,29H,10-13,16-17H2,1-4H3,(H,30,35)/p+1/fC28H39N6O3S2/h30,33H/q+1

InChI_3D 1S/C28H38N6O3S2/c1-18(2)27-32-31-19(3)34(27)23-16-21-10-11-22(17-23)33(21)13-12-25(26-9-6-14-38-26)30-28(35)20-7-5-8-24(15-20)39(36,37)29-4/h5-9,14-15,18,21-23,25,29H,10-13,16-17H2,1-4H3,(H,30,35)/p+1/t21-,22+,23-,25-/m0/s1

AuxInfo 1/1/N:22,23,21,24,1,2,3,4,5,14,15,25,26,7,6,16,17,28,11,8,19,20,18,9,27,10,12,13,34,33,29,30,32,31,35,36,37,38,39/E:(1,2)(10,11)(16,17)(21,22)(36,37)/F:m/E:m/CRV:39.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;;d2;s3d6;d4s6;d5;;;s8;;s14;;;s16s17;s14s16;s15s17;s11;;;;;s25;s10s25;s12s22s23;d11;d12s29;s11s12s18;s19s20s26;s13s27;s24;d13;;;s7s10;s9s34d36d37;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s33;s34;s32;/rC:-4.322,9.5663,0;-6.2531,3.1933,0;-4.7805,8.6775,0;-3.3178,9.6109,0;-6.0858,4.1807,0;-3.2407,7.8776,0;-5.3659,2.7321,0;-4.245,7.833,0;-2.7721,8.7668,0;-5.0952,4.3291,0;1.6972,.5495,0;1.442,-1.0479,0;-4.7073,6.9463,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;;-1.6002,2.4331,0;-2.1336,1.3957,0;1.5416,1.5374,0;1.8757,-2.3939,0;.096,-1.4816,0;-.2361,8.0126,0;-3.7462,4.7535,0;-2.8595,4.2911,0;-4.6329,5.2158,0;.9858,-1.9377,0;2.5898,.0951,0;2.431,-.8968,0;.9876,-.1572,0;-1.9728,3.8288,0;-4.1706,6.1025,0;-.774,8.8556,0;-5.7064,6.9033,0;-1.8175,9.8102,0;-1.7287,7.8122,0;-4.6485,3.4293,0;-1.7731,8.8112,0;-4.5916,9.9874,0;-6.7007,2.9706,0;-5.28,8.6553,0;-3.0886,10.0553,0;-6.4359,4.5377,0;-2.973,7.4553,0;-5.2932,2.2374,0;-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;-.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;.1854,8.2816,0;-.6576,7.7436,0;.0329,7.5911,0;-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;-3.671,6.124,0;-.5435,9.2993,0;-1.5826,4.1415,0;

Duplicates CHEMBL5197247_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197247_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197247_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197247_p7.sdf

Formula	C₂₈H₃₉N₆O₃S₂
MW	571.77
InChIKey	HXHSUXXDLHROMO-NSXUSOIJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.5
logP	6.4235
PSA	147.04
MR	158.416
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	86.43655
PM7_Total_Energy_ev	-6315.78315
PM7_Electronic_Energy_ev	-68909.72124
PM7_Dipole_Debye	14.92374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.78
PM7_LUMO_Energy_ev	-3.324
PM7_COSMO_Area_square_ang	528.01
PM7_COSMO_Volue_cubic_ang	692.26
PM7_Electron_Affinity_ev	3.324
PM7_Ionization_Energy_ev	11.78
PM7_Energy_Gap_ev	8.456
PM7_Global_Hardness_ev	4.228
PM7_Global_Softness_ev	0.23651844843897823
PM7_Chemical_Potential_ev	-7.552
PM7_Electronigativity_ev	7.552
PM7_Back_Donation_Energy_ev	-1.057
PM7_Electrophilicity_ev	6.744643330179754
OPENEYE_Name	~{N}-[(1~{S})-3-[(1~{R},5~{S})-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azoniabicyclo[3.2.1]octan-8-yl]-1-(2-thienyl)propyl]-3-(methylsulfamoyl)benzamide
SMILES	c1cc(cc(c1)S(=O)(=O)NC)C(=O)NC(c2cccs2)CC[NH+]3C4CCC3CC(C4)n5c(nnc5C(C)C)C
Canonical_SMILES	CNS(=O)(=O)c1cccc(c1)C(=O)N[C@H](c1cccs1)CC[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](C2)n1c(C)nnc1C(C)C
InChI	1/C28H38N6O3S2/c1-18(2)27-32-31-19(3)34(27)23-16-21-10-11-22(17-23)33(21)13-12-25(26-9-6-14-38-26)30-28(35)20-7-5-8-24(15-20)39(36,37)29-4/h5-9,14-15,18,21-23,25,29H,10-13,16-17H2,1-4H3,(H,30,35)/p+1/fC28H39N6O3S2/h30,33H/q+1
InChI_3D	1S/C28H38N6O3S2/c1-18(2)27-32-31-19(3)34(27)23-16-21-10-11-22(17-23)33(21)13-12-25(26-9-6-14-38-26)30-28(35)20-7-5-8-24(15-20)39(36,37)29-4/h5-9,14-15,18,21-23,25,29H,10-13,16-17H2,1-4H3,(H,30,35)/p+1/t21-,22+,23-,25-/m0/s1
AuxInfo	1/1/N:22,23,21,24,1,2,3,4,5,14,15,25,26,7,6,16,17,28,11,8,19,20,18,9,27,10,12,13,34,33,29,30,32,31,35,36,37,38,39/E:(1,2)(10,11)(16,17)(21,22)(36,37)/F:m/E:m/CRV:39.6/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;;d2;s3d6;d4s6;d5;;;s8;;s14;;;s16s17;s14s16;s15s17;s11;;;;;s25;s10s25;s12s22s23;d11;d12s29;s11s12s18;s19s20s26;s13s27;s24;d13;;;s7s10;s9s34d36d37;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s33;s34;s32;/rC:-4.322,9.5663,0;-6.2531,3.1933,0;-4.7805,8.6775,0;-3.3178,9.6109,0;-6.0858,4.1807,0;-3.2407,7.8776,0;-5.3659,2.7321,0;-4.245,7.833,0;-2.7721,8.7668,0;-5.0952,4.3291,0;1.6972,.5495,0;1.442,-1.0479,0;-4.7073,6.9463,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;;-1.6002,2.4331,0;-2.1336,1.3957,0;1.5416,1.5374,0;1.8757,-2.3939,0;.096,-1.4816,0;-.2361,8.0126,0;-3.7462,4.7535,0;-2.8595,4.2911,0;-4.6329,5.2158,0;.9858,-1.9377,0;2.5898,.0951,0;2.431,-.8968,0;.9876,-.1572,0;-1.9728,3.8288,0;-4.1706,6.1025,0;-.774,8.8556,0;-5.7064,6.9033,0;-1.8175,9.8102,0;-1.7287,7.8122,0;-4.6485,3.4293,0;-1.7731,8.8112,0;-4.5916,9.9874,0;-6.7007,2.9706,0;-5.28,8.6553,0;-3.0886,10.0553,0;-6.4359,4.5377,0;-2.973,7.4553,0;-5.2932,2.2374,0;-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;-.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;.1854,8.2816,0;-.6576,7.7436,0;.0329,7.5911,0;-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;-3.671,6.124,0;-.5435,9.2993,0;-1.5826,4.1415,0;
Duplicates	CHEMBL5197247_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197247_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197247_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197247_p7.sdf