CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11861_p0 (9582)

Formula C₂₃H₃₇N₅O₄S₂

MW 511.7

InChIKey YVAFBXLHPINSIK-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 72

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.59

logP 4.0501

PSA 153.65

MR 144.751

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.98918

PM7_Total_Energy_ev -5789.87272

PM7_Electronic_Energy_ev -57987.02704

PM7_Dipole_Debye 7.43697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.515

PM7_LUMO_Energy_ev -1.291

PM7_COSMO_Area_square_ang 499.01

PM7_COSMO_Volue_cubic_ang 620.02

PM7_Electron_Affinity_ev 1.291

PM7_Ionization_Energy_ev 8.515

PM7_Energy_Gap_ev 7.224

PM7_Global_Hardness_ev 3.612

PM7_Global_Softness_ev 0.2768549280177187

PM7_Chemical_Potential_ev -4.903

PM7_Electronigativity_ev 4.903

PM7_Back_Donation_Energy_ev -0.903

PM7_Electrophilicity_ev 3.3277144241417496

OPENEYE_Name ~{N}-[(5~{R})-4-(2,2-dimethylpropanoyl)-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-propanamide

SMILES c1ccc(cc1)C2(N(N=C(S2)NC(=O)C(C)(C)C)C(=O)C(C)(C)C)CNS(=O)(=O)CCNCC

Canonical_SMILES CCNCCS(=O)(=O)NC[C@]1(SC(=NN1C(=O)C(C)(C)C)NC(=O)C(C)(C)C)c1ccccc1

InChI 1/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)/f/h26H

InChI_3D 1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)/t23-/m0/s1

AuxInfo 1/1/N:11,15,16,17,12,13,14,19,1,2,3,4,5,20,21,18,6,9,8,7,23,22,10,28,27,26,24,25,30,29,31,32,33,34/E:(2,3,4)(5,6,7)(10,11)(12,13)(31,32)/F:m/E:m/CRV:34.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;;;;;;;;s10;s11;;s20;s8s12s13s14;s9s15s16s17;d7;s8s10s24;s7s9;s18;s19s20;d8;d9;;;s7s10;s21s27d31d32;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;s28;/rC:3.5035,3.2546,0;4.0051,2.3895,0;2.5034,3.2586,0;3.5015,1.5195,0;1.9999,2.3886,0;2.4964,1.5146,0;;2.3349,-2.3688,0;-1.1595,1.2867,0;1.6198,0,0;7.1647,3.212,0;2.8401,-3.6897,0;1.014,-2.874,0;1.5192,-4.1949,0;-1.8021,2.5465,0;-2.4193,.6441,0;-3.0619,1.9039,0;3.2173,-.7146,0;7.2675,2.2173,0;6.5602,.6362,0;5.7502,.0499,0;1.9271,-3.2819,0;-2.1107,1.5953,0;.3065,-.9518,0;1.308,-.9518,0;-.9512,.3086,0;4.1301,-1.1229,0;7.3703,1.2226,0;3.3296,-2.2655,0;-.4166,1.9561,0;5.5265,-1.3466,0;4.3538,.2735,0;.8073,.5908,0;4.9401,-.5365,0;3.7539,3.6873,0;4.5051,2.3897,0;2.2545,3.6922,0;3.7524,1.0869,0;1.4999,2.3906,0;7.662,3.2634,0;6.6673,3.1606,0;7.1133,3.7094,0;3.044,-3.2332,0;2.6362,-4.1462,0;3.2967,-3.8936,0;.8101,-3.3306,0;1.2179,-2.4175,0;.5575,-2.6701,0;1.0627,-3.991,0;1.9758,-4.3988,0;1.3153,-4.6515,0;-1.3265,2.3922,0;-2.2776,2.7008,0;-1.6477,3.0221,0;-2.8949,.7984,0;-1.9437,.4898,0;-2.5736,.1685,0;-2.9076,2.3795,0;-3.2162,1.4283,0;-3.5375,2.0583,0;3.4214,-.2581,0;3.0131,-1.171,0;6.7701,2.1659,0;7.7648,2.2687,0;6.267,1.0413,0;6.8534,.2312,0;6.0434,-.3552,0;5.457,.4549,0;-1.3226,-.0261,0;4.1815,-1.6202,0;7.8267,1.0185,0;

Duplicates DB11861_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11861_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11861_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11861_p0.sdf

Formula	C₂₃H₃₇N₅O₄S₂
MW	511.7
InChIKey	YVAFBXLHPINSIK-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	72
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.59
logP	4.0501
PSA	153.65
MR	144.751
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.98918
PM7_Total_Energy_ev	-5789.87272
PM7_Electronic_Energy_ev	-57987.02704
PM7_Dipole_Debye	7.43697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.515
PM7_LUMO_Energy_ev	-1.291
PM7_COSMO_Area_square_ang	499.01
PM7_COSMO_Volue_cubic_ang	620.02
PM7_Electron_Affinity_ev	1.291
PM7_Ionization_Energy_ev	8.515
PM7_Energy_Gap_ev	7.224
PM7_Global_Hardness_ev	3.612
PM7_Global_Softness_ev	0.2768549280177187
PM7_Chemical_Potential_ev	-4.903
PM7_Electronigativity_ev	4.903
PM7_Back_Donation_Energy_ev	-0.903
PM7_Electrophilicity_ev	3.3277144241417496
OPENEYE_Name	~{N}-[(5~{R})-4-(2,2-dimethylpropanoyl)-5-[[2-(ethylamino)ethylsulfonylamino]methyl]-5-phenyl-1,3,4-thiadiazol-2-yl]-2,2-dimethyl-propanamide
SMILES	c1ccc(cc1)C2(N(N=C(S2)NC(=O)C(C)(C)C)C(=O)C(C)(C)C)CNS(=O)(=O)CCNCC
Canonical_SMILES	CCNCCS(=O)(=O)NC[C@]1(SC(=NN1C(=O)C(C)(C)C)NC(=O)C(C)(C)C)c1ccccc1
InChI	1/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)/f/h26H
InChI_3D	1S/C23H37N5O4S2/c1-8-24-14-15-34(31,32)25-16-23(17-12-10-9-11-13-17)28(19(30)22(5,6)7)27-20(33-23)26-18(29)21(2,3)4/h9-13,24-25H,8,14-16H2,1-7H3,(H,26,27,29)/t23-/m0/s1
AuxInfo	1/1/N:11,15,16,17,12,13,14,19,1,2,3,4,5,20,21,18,6,9,8,7,23,22,10,28,27,26,24,25,30,29,31,32,33,34/E:(2,3,4)(5,6,7)(10,11)(12,13)(31,32)/F:m/E:m/CRV:34.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;;;;;;;;s10;s11;;s20;s8s12s13s14;s9s15s16s17;d7;s8s10s24;s7s9;s18;s19s20;d8;d9;;;s7s10;s21s27d31d32;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;s27;s28;/rC:3.5035,3.2546,0;4.0051,2.3895,0;2.5034,3.2586,0;3.5015,1.5195,0;1.9999,2.3886,0;2.4964,1.5146,0;;2.3349,-2.3688,0;-1.1595,1.2867,0;1.6198,0,0;7.1647,3.212,0;2.8401,-3.6897,0;1.014,-2.874,0;1.5192,-4.1949,0;-1.8021,2.5465,0;-2.4193,.6441,0;-3.0619,1.9039,0;3.2173,-.7146,0;7.2675,2.2173,0;6.5602,.6362,0;5.7502,.0499,0;1.9271,-3.2819,0;-2.1107,1.5953,0;.3065,-.9518,0;1.308,-.9518,0;-.9512,.3086,0;4.1301,-1.1229,0;7.3703,1.2226,0;3.3296,-2.2655,0;-.4166,1.9561,0;5.5265,-1.3466,0;4.3538,.2735,0;.8073,.5908,0;4.9401,-.5365,0;3.7539,3.6873,0;4.5051,2.3897,0;2.2545,3.6922,0;3.7524,1.0869,0;1.4999,2.3906,0;7.662,3.2634,0;6.6673,3.1606,0;7.1133,3.7094,0;3.044,-3.2332,0;2.6362,-4.1462,0;3.2967,-3.8936,0;.8101,-3.3306,0;1.2179,-2.4175,0;.5575,-2.6701,0;1.0627,-3.991,0;1.9758,-4.3988,0;1.3153,-4.6515,0;-1.3265,2.3922,0;-2.2776,2.7008,0;-1.6477,3.0221,0;-2.8949,.7984,0;-1.9437,.4898,0;-2.5736,.1685,0;-2.9076,2.3795,0;-3.2162,1.4283,0;-3.5375,2.0583,0;3.4214,-.2581,0;3.0131,-1.171,0;6.7701,2.1659,0;7.7648,2.2687,0;6.267,1.0413,0;6.8534,.2312,0;6.0434,-.3552,0;5.457,.4549,0;-1.3226,-.0261,0;4.1815,-1.6202,0;7.8267,1.0185,0;
Duplicates	DB11861_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11861_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11861_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11861_p0.sdf