CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188685 (102990)

Formula C₂₃H₃₂N₂O₃S

MW 416.58

InChIKey MHDDZDPNIDVLNK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 4.0933

PSA 80.57

MR 114.49

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.98984

PM7_Total_Energy_ev -4691.09307

PM7_Electronic_Energy_ev -43531.08525

PM7_Dipole_Debye 4.24529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.525

PM7_LUMO_Energy_ev -0.01

PM7_COSMO_Area_square_ang 404.28

PM7_COSMO_Volue_cubic_ang 505.65

PM7_Electron_Affinity_ev 0.01

PM7_Ionization_Energy_ev 9.525

PM7_Energy_Gap_ev 9.515

PM7_Global_Hardness_ev 4.7575

PM7_Global_Softness_ev 0.21019442984760903

PM7_Chemical_Potential_ev -4.7675

PM7_Electronigativity_ev 4.7675

PM7_Back_Donation_Energy_ev -1.189375

PM7_Electrophilicity_ev 2.3887605097214926

OPENEYE_Name (1~{S},2~{S},10~{S},13~{R},14~{S},17~{R},18~{S})-17-ethynyl-2,18-dimethyl-6-methylsulfonyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4,7-dien-17-ol

SMILES C#CC1(CCC2C1(CCC3C2CCC4C3(Cc5cn(nc5C4)S(=O)(=O)C)C)C)O

Canonical_SMILES C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)Cc1cn(nc1C2)S(=O)(=O)C

InChI 1/C23H32N2O3S/c1-5-23(26)11-9-19-17-7-6-16-12-20-15(14-25(24-20)29(4,27)28)13-21(16,2)18(17)8-10-22(19,23)3/h1,14,16-19,26H,6-13H2,2-4H3

InChI_3D 1S/C23H32N2O3S/c1-5-23(26)11-9-19-17-7-6-16-12-20-15(14-25(24-20)29(4,27)28)13-21(16,2)18(17)8-10-22(19,23)3/h1,14,16-19,26H,6-13H2,2-4H3/t16-,17+,18-,19-,21-,22-,23-/m0/s1

AuxInfo 1/0/N:1,21,22,23,2,8,9,11,10,13,12,7,6,3,4,14,15,17,16,5,19,20,18,24,25,28,26,27,29/E:(27,28)/CRV:29.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s4;s4;s5;;s8;;;s10;s11;s7s8;s9;s10s15;s11s15;s2s12;s6s14s17;s13s16s18;s19;s20;;d5;s3s24;;;s18;s23s25d26d27;s1;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;/rC:-2.6464,2.6144,0;-2.0019,1.8498,0;-7.84,-1.5052,0;-6.0928,-1.5052,0;-6.0928,-2.5163,0;-5.2249,-1.0027,0;-5.2249,-3.0139,0;-3.489,-3.0152,0;-2.618,-2.5139,0;-.0013,-1.0102,0;-3.4961,.0034,0;;-2.6185,.5074,0;-4.3557,-2.5163,0;-2.6169,-1.5092,0;-1.7451,-1.0078,0;-3.4916,-1.0039,0;-.8741,.5117,0;-4.357,-1.5106,0;-1.7438,.0022,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-9.5731,-3.5145,0;-6.9636,-3.0247,0;-7.84,-2.5163,0;-9.2056,-2.1489,0;-8.2074,-3.8819,0;.2533,1.8501,0;-8.7065,-3.0154,0;-2.9687,2.9967,0;-8.1936,-1.1516,0;-5.5459,-.6193,0;-4.9022,-.6208,0;-4.9041,-3.3974,0;-5.546,-3.3972,0;-3.1678,-3.3984,0;-3.8102,-3.3984,0;-2.1255,-2.4277,0;-2.4476,-2.984,0;.4987,-1.0109,0;-.002,-1.5102,0;-3.9883,-.0845,0;-3.6671,.4733,0;.1731,.4691,0;.4922,-.0882,0;-2.9393,.8909,0;-2.2968,.8901,0;-3.923,-2.2657,0;-3.0501,-1.7589,0;-2.1777,-.7572,0;-3.0591,-.753,0;-4.9752,-2.4422,0;-5.4732,-1.575,0;-5.6578,-2.2576,0;-.6276,-.062,0;-.4429,-.7445,0;-1.1254,-.9293,0;-9.3235,-3.9478,0;-9.8226,-3.0812,0;-10.0064,-3.7641,0;.0832,2.3203,0;

Duplicates ChEBI188685

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188685.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188685.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188685.sdf

Formula	C₂₃H₃₂N₂O₃S
MW	416.58
InChIKey	MHDDZDPNIDVLNK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	4.0933
PSA	80.57
MR	114.49
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.98984
PM7_Total_Energy_ev	-4691.09307
PM7_Electronic_Energy_ev	-43531.08525
PM7_Dipole_Debye	4.24529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.525
PM7_LUMO_Energy_ev	-0.01
PM7_COSMO_Area_square_ang	404.28
PM7_COSMO_Volue_cubic_ang	505.65
PM7_Electron_Affinity_ev	0.01
PM7_Ionization_Energy_ev	9.525
PM7_Energy_Gap_ev	9.515
PM7_Global_Hardness_ev	4.7575
PM7_Global_Softness_ev	0.21019442984760903
PM7_Chemical_Potential_ev	-4.7675
PM7_Electronigativity_ev	4.7675
PM7_Back_Donation_Energy_ev	-1.189375
PM7_Electrophilicity_ev	2.3887605097214926
OPENEYE_Name	(1~{S},2~{S},10~{S},13~{R},14~{S},17~{R},18~{S})-17-ethynyl-2,18-dimethyl-6-methylsulfonyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4,7-dien-17-ol
SMILES	C#CC1(CCC2C1(CCC3C2CCC4C3(Cc5cn(nc5C4)S(=O)(=O)C)C)C)O
Canonical_SMILES	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)Cc1cn(nc1C2)S(=O)(=O)C
InChI	1/C23H32N2O3S/c1-5-23(26)11-9-19-17-7-6-16-12-20-15(14-25(24-20)29(4,27)28)13-21(16,2)18(17)8-10-22(19,23)3/h1,14,16-19,26H,6-13H2,2-4H3
InChI_3D	1S/C23H32N2O3S/c1-5-23(26)11-9-19-17-7-6-16-12-20-15(14-25(24-20)29(4,27)28)13-21(16,2)18(17)8-10-22(19,23)3/h1,14,16-19,26H,6-13H2,2-4H3/t16-,17+,18-,19-,21-,22-,23-/m0/s1
AuxInfo	1/0/N:1,21,22,23,2,8,9,11,10,13,12,7,6,3,4,14,15,17,16,5,19,20,18,24,25,28,26,27,29/E:(27,28)/CRV:29.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s4;s4;s5;;s8;;;s10;s11;s7s8;s9;s10s15;s11s15;s2s12;s6s14s17;s13s16s18;s19;s20;;d5;s3s24;;;s18;s23s25d26d27;s1;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;/rC:-2.6464,2.6144,0;-2.0019,1.8498,0;-7.84,-1.5052,0;-6.0928,-1.5052,0;-6.0928,-2.5163,0;-5.2249,-1.0027,0;-5.2249,-3.0139,0;-3.489,-3.0152,0;-2.618,-2.5139,0;-.0013,-1.0102,0;-3.4961,.0034,0;;-2.6185,.5074,0;-4.3557,-2.5163,0;-2.6169,-1.5092,0;-1.7451,-1.0078,0;-3.4916,-1.0039,0;-.8741,.5117,0;-4.357,-1.5106,0;-1.7438,.0022,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-9.5731,-3.5145,0;-6.9636,-3.0247,0;-7.84,-2.5163,0;-9.2056,-2.1489,0;-8.2074,-3.8819,0;.2533,1.8501,0;-8.7065,-3.0154,0;-2.9687,2.9967,0;-8.1936,-1.1516,0;-5.5459,-.6193,0;-4.9022,-.6208,0;-4.9041,-3.3974,0;-5.546,-3.3972,0;-3.1678,-3.3984,0;-3.8102,-3.3984,0;-2.1255,-2.4277,0;-2.4476,-2.984,0;.4987,-1.0109,0;-.002,-1.5102,0;-3.9883,-.0845,0;-3.6671,.4733,0;.1731,.4691,0;.4922,-.0882,0;-2.9393,.8909,0;-2.2968,.8901,0;-3.923,-2.2657,0;-3.0501,-1.7589,0;-2.1777,-.7572,0;-3.0591,-.753,0;-4.9752,-2.4422,0;-5.4732,-1.575,0;-5.6578,-2.2576,0;-.6276,-.062,0;-.4429,-.7445,0;-1.1254,-.9293,0;-9.3235,-3.9478,0;-9.8226,-3.0812,0;-10.0064,-3.7641,0;.0832,2.3203,0;
Duplicates	ChEBI188685
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188685.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188685.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188685.sdf