CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197247_p0 (2540108)

Formula C₂₈H₃₈N₆O₃S₂

MW 570.77

InChIKey HXHSUXXDLHROMO-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.5

logP 6.2093

PSA 145.84

MR 157.453

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.20664

PM7_Total_Energy_ev -6308.00116

PM7_Electronic_Energy_ev -67776.60545

PM7_Dipole_Debye 6.7452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 517.42

PM7_COSMO_Volue_cubic_ang 688.34

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 8.272

PM7_Global_Hardness_ev 4.136

PM7_Global_Softness_ev 0.24177949709864605

PM7_Chemical_Potential_ev -5.033

PM7_Electronigativity_ev 5.033

PM7_Back_Donation_Energy_ev -1.034

PM7_Electrophilicity_ev 3.062268979690522

OPENEYE_Name ~{N}-[(1~{S})-3-[(1~{R},5~{S})-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[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)CCN3C4CCC3CC(C4)n5c(nnc5C(C)C)C

Canonical_SMILES CNS(=O)(=O)c1cccc(c1)C(=O)N[C@H](c1cccs1)CCN1[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)/f/h30H

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)/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:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.5488,8.9313,0;-4.8438,7.0664,0;.5539,8.8297,0;2.1349,8.1147,0;-3.9254,7.4658,0;.7253,7.1031,0;-4.7453,6.0713,0;.1392,7.9197,0;1.7261,7.1964,0;-3.2599,6.7173,0;1.6972,.5495,0;1.442,-1.0479,0;-.856,7.8224,0;-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;3.8874,5.6703,0;-2.1674,5.8193,0;-2.0701,4.8241,0;-2.2647,6.8146,0;.9858,-1.9377,0;2.5898,.0951,0;2.431,-.8968,0;.9876,-.1572,0;-1.9728,3.8288,0;-1.2694,6.9119,0;2.8922,5.5715,0;-1.4379,8.6357,0;1.4968,5.8009,0;3.1216,6.967,0;-3.7694,5.8515,0;2.3092,6.384,0;1.7541,9.3872,0;-5.275,7.3196,0;.2624,9.2359,0;2.6323,8.1655,0;-3.8178,7.9541,0;.5179,6.6481,0;-5.1199,5.7401,0;-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;3.9367,5.1727,0;3.838,6.1678,0;4.3849,5.7196,0;-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;-.9785,6.5052,0;2.6862,5.116,0;

Duplicates CHEMBL5197247_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197247_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197247_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197247_p0.sdf

Formula	C₂₈H₃₈N₆O₃S₂
MW	570.77
InChIKey	HXHSUXXDLHROMO-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.5
logP	6.2093
PSA	145.84
MR	157.453
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.20664
PM7_Total_Energy_ev	-6308.00116
PM7_Electronic_Energy_ev	-67776.60545
PM7_Dipole_Debye	6.7452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	517.42
PM7_COSMO_Volue_cubic_ang	688.34
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	8.272
PM7_Global_Hardness_ev	4.136
PM7_Global_Softness_ev	0.24177949709864605
PM7_Chemical_Potential_ev	-5.033
PM7_Electronigativity_ev	5.033
PM7_Back_Donation_Energy_ev	-1.034
PM7_Electrophilicity_ev	3.062268979690522
OPENEYE_Name	~{N}-[(1~{S})-3-[(1~{R},5~{S})-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[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)CCN3C4CCC3CC(C4)n5c(nnc5C(C)C)C
Canonical_SMILES	CNS(=O)(=O)c1cccc(c1)C(=O)N[C@H](c1cccs1)CCN1[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)/f/h30H
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)/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:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:1.5488,8.9313,0;-4.8438,7.0664,0;.5539,8.8297,0;2.1349,8.1147,0;-3.9254,7.4658,0;.7253,7.1031,0;-4.7453,6.0713,0;.1392,7.9197,0;1.7261,7.1964,0;-3.2599,6.7173,0;1.6972,.5495,0;1.442,-1.0479,0;-.856,7.8224,0;-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;3.8874,5.6703,0;-2.1674,5.8193,0;-2.0701,4.8241,0;-2.2647,6.8146,0;.9858,-1.9377,0;2.5898,.0951,0;2.431,-.8968,0;.9876,-.1572,0;-1.9728,3.8288,0;-1.2694,6.9119,0;2.8922,5.5715,0;-1.4379,8.6357,0;1.4968,5.8009,0;3.1216,6.967,0;-3.7694,5.8515,0;2.3092,6.384,0;1.7541,9.3872,0;-5.275,7.3196,0;.2624,9.2359,0;2.6323,8.1655,0;-3.8178,7.9541,0;.5179,6.6481,0;-5.1199,5.7401,0;-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;3.9367,5.1727,0;3.838,6.1678,0;4.3849,5.7196,0;-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;-.9785,6.5052,0;2.6862,5.116,0;
Duplicates	CHEMBL5197247_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197247_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197247_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197247_p0.sdf