CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102345_m2_s0_p7 (2502)

Formula C₂₂H₃₁N₅OS

MW 413.58

InChIKey ZQBIZNIEVSXBPJ-MFKBDIIHNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 4.8882

PSA 108.27

MR 132.383

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 339.81261

PM7_Total_Energy_ev -4509.49862

PM7_Electronic_Energy_ev -40909.39435

PM7_Dipole_Debye 11.96418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.766

PM7_LUMO_Energy_ev -6.226

PM7_COSMO_Area_square_ang 425.7

PM7_COSMO_Volue_cubic_ang 510.54

PM7_Electron_Affinity_ev 6.226

PM7_Ionization_Energy_ev 13.766

PM7_Energy_Gap_ev 7.54

PM7_Global_Hardness_ev 3.77

PM7_Global_Softness_ev 0.26525198938992045

PM7_Chemical_Potential_ev -9.996

PM7_Electronigativity_ev 9.996

PM7_Back_Donation_Energy_ev -0.9425

PM7_Electrophilicity_ev 13.251991511936339

OPENEYE_Name [amino-[3-[2-oxo-3-[1-(2-thienylmethyl)piperidin-1-ium-4-yl]-1,3-diazepan-1-yl]phenyl]methylene]ammonium

SMILES c1cc(cc(c1)N2C(=O)N(CCCC2)C3CC[NH+](CC3)Cc4cccs4)C(=[NH2+])N

Canonical_SMILES O=C1N(CCCCN1c1cccc(c1)C(=[NH2])N)[C@@H]1CC[N@H+](CC1)Cc1cccs1

InChI 1/C22H29N5OS/c23-21(24)17-5-3-6-19(15-17)27-11-2-1-10-26(22(27)28)18-8-12-25(13-9-18)16-20-7-4-14-29-20/h3-7,14-15,18H,1-2,8-13,16H2,(H3,23,24)/p+2/fC22H31N5OS/h25H,23-24H2/q+2

InChI_3D 1S/C22H30N5OS/c23-21(24)17-5-3-6-19(15-17)27-11-2-1-10-26(22(27)28)18-8-12-25(13-9-18)16-20-7-4-14-29-20/h3-7,14-15,18H,1-2,8-13,16,23-24H2/p+1

AuxInfo 1/1/N:14,13,1,2,3,4,5,15,16,18,17,19,20,7,6,22,8,21,9,10,12,11,23,27,26,25,24,28,29/E:(8,9)(12,13)(23,24)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCN+NNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;;d2;s3d6;d4s6;d5;;s8;;s13;;;s13;s14;s15;s16;s15s16;s10;d12;s9s11s17;s11s18s21;s19s20s22;s12;d11;s7s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s27;s27;s23;s26;/rC:4.2667,1.0888,0;1.2302,9.7864,0;4.5627,.1336,0;3.2858,1.3084,0;.929,8.8312,0;2.9068,-.3847,0;2.2301,9.7925,0;3.8878,-.6043,0;2.6009,.5727,0;1.743,8.2477,0;1.3964,1.7712,0;4.1879,-1.5582,0;;-.6316,.7845,0;.1294,4.8877,0;1.4644,3.7795,0;1,.0014,0;-.4166,1.7644,0;.7714,5.6611,0;2.1064,4.553,0;.4791,3.9508,0;1.7503,7.2477,0;3.5119,-2.2951,0;1.625,.7911,0;.4868,2.2008,0;1.7631,5.4977,0;5.1641,-1.7752,0;2.1744,2.3995,0;2.5508,8.8449,0;4.6058,1.4563,0;.9333,10.1887,0;5.0507,.0244,0;3.1378,1.786,0;.4547,8.6732,0;2.5694,-.7537,0;2.5203,10.1997,0;.1125,-.4872,0;-.4497,-.2185,0;-.941,.3918,0;-1.0836,.9982,0;-.3018,4.6345,0;-.1945,5.2686,0;1.8985,3.5314,0;1.295,3.3091,0;1.4511,-.2142,0;.8898,-.4863,0;-.9166,1.7614,0;-.5296,2.2515,0;.3365,5.9079,0;.938,6.1325,0;2.539,4.8036,0;2.4291,4.1711,0;-.0127,3.8608,0;2.2503,7.2513,0;1.2503,7.244,0;3.662,-2.772,0;5.5021,-1.4067,0;5.3142,-2.2521,0;3.0239,-2.1866,0;2.2552,5.5862,0;

Duplicates CHEMBL102345_m2_s0_p7;CHEMBL1179838_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102345_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102345_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102345_m2_s0_p7.sdf

Formula	C₂₂H₃₁N₅OS
MW	413.58
InChIKey	ZQBIZNIEVSXBPJ-MFKBDIIHNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	4.8882
PSA	108.27
MR	132.383
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	339.81261
PM7_Total_Energy_ev	-4509.49862
PM7_Electronic_Energy_ev	-40909.39435
PM7_Dipole_Debye	11.96418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.766
PM7_LUMO_Energy_ev	-6.226
PM7_COSMO_Area_square_ang	425.7
PM7_COSMO_Volue_cubic_ang	510.54
PM7_Electron_Affinity_ev	6.226
PM7_Ionization_Energy_ev	13.766
PM7_Energy_Gap_ev	7.54
PM7_Global_Hardness_ev	3.77
PM7_Global_Softness_ev	0.26525198938992045
PM7_Chemical_Potential_ev	-9.996
PM7_Electronigativity_ev	9.996
PM7_Back_Donation_Energy_ev	-0.9425
PM7_Electrophilicity_ev	13.251991511936339
OPENEYE_Name	[amino-[3-[2-oxo-3-[1-(2-thienylmethyl)piperidin-1-ium-4-yl]-1,3-diazepan-1-yl]phenyl]methylene]ammonium
SMILES	c1cc(cc(c1)N2C(=O)N(CCCC2)C3CC[NH+](CC3)Cc4cccs4)C(=[NH2+])N
Canonical_SMILES	O=C1N(CCCCN1c1cccc(c1)C(=[NH2])N)[C@@H]1CC[N@H+](CC1)Cc1cccs1
InChI	1/C22H29N5OS/c23-21(24)17-5-3-6-19(15-17)27-11-2-1-10-26(22(27)28)18-8-12-25(13-9-18)16-20-7-4-14-29-20/h3-7,14-15,18H,1-2,8-13,16H2,(H3,23,24)/p+2/fC22H31N5OS/h25H,23-24H2/q+2
InChI_3D	1S/C22H30N5OS/c23-21(24)17-5-3-6-19(15-17)27-11-2-1-10-26(22(27)28)18-8-12-25(13-9-18)16-20-7-4-14-29-20/h3-7,14-15,18H,1-2,8-13,16,23-24H2/p+1
AuxInfo	1/1/N:14,13,1,2,3,4,5,15,16,18,17,19,20,7,6,22,8,21,9,10,12,11,23,27,26,25,24,28,29/E:(8,9)(12,13)(23,24)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCN+NNN+NOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;;d2;s3d6;d4s6;d5;;s8;;s13;;;s13;s14;s15;s16;s15s16;s10;d12;s9s11s17;s11s18s21;s19s20s22;s12;d11;s7s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s27;s27;s23;s26;/rC:4.2667,1.0888,0;1.2302,9.7864,0;4.5627,.1336,0;3.2858,1.3084,0;.929,8.8312,0;2.9068,-.3847,0;2.2301,9.7925,0;3.8878,-.6043,0;2.6009,.5727,0;1.743,8.2477,0;1.3964,1.7712,0;4.1879,-1.5582,0;;-.6316,.7845,0;.1294,4.8877,0;1.4644,3.7795,0;1,.0014,0;-.4166,1.7644,0;.7714,5.6611,0;2.1064,4.553,0;.4791,3.9508,0;1.7503,7.2477,0;3.5119,-2.2951,0;1.625,.7911,0;.4868,2.2008,0;1.7631,5.4977,0;5.1641,-1.7752,0;2.1744,2.3995,0;2.5508,8.8449,0;4.6058,1.4563,0;.9333,10.1887,0;5.0507,.0244,0;3.1378,1.786,0;.4547,8.6732,0;2.5694,-.7537,0;2.5203,10.1997,0;.1125,-.4872,0;-.4497,-.2185,0;-.941,.3918,0;-1.0836,.9982,0;-.3018,4.6345,0;-.1945,5.2686,0;1.8985,3.5314,0;1.295,3.3091,0;1.4511,-.2142,0;.8898,-.4863,0;-.9166,1.7614,0;-.5296,2.2515,0;.3365,5.9079,0;.938,6.1325,0;2.539,4.8036,0;2.4291,4.1711,0;-.0127,3.8608,0;2.2503,7.2513,0;1.2503,7.244,0;3.662,-2.772,0;5.5021,-1.4067,0;5.3142,-2.2521,0;3.0239,-2.1866,0;2.2552,5.5862,0;
Duplicates	CHEMBL102345_m2_s0_p7;CHEMBL1179838_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102345_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102345_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102345_m2_s0_p7.sdf