CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194068_m2 (2536640)

Formula C₂₄H₂₄N₃O₂S

MW 418.53

InChIKey BAFPDMAUYANXEO-MHSBAOSXNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 6.00158

PSA 102.52

MR 123.238

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.33002

PM7_Total_Energy_ev -4598.3899

PM7_Electronic_Energy_ev -39816.16858

PM7_Dipole_Debye 35.17749

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.305

PM7_LUMO_Energy_ev 0.113

PM7_COSMO_Area_square_ang 420.95

PM7_COSMO_Volue_cubic_ang 526.23

PM7_Electron_Affinity_ev -0.113

PM7_Ionization_Energy_ev 4.305

PM7_Energy_Gap_ev 4.418

PM7_Global_Hardness_ev 2.209

PM7_Global_Softness_ev 0.4526935264825713

PM7_Chemical_Potential_ev -2.096

PM7_Electronigativity_ev 2.096

PM7_Back_Donation_Energy_ev -0.55225

PM7_Electrophilicity_ev 0.994390221819828

OPENEYE_Name 7-[[3-[(4-cyano-1-naphthyl)-methyl-amino]-4-pyridyl]sulfanyl]heptanoate

SMILES C(#N)c1ccc(c2c1cccc2)N(c3cnccc3SCCCCCCC(=O)[O-])C

Canonical_SMILES N#Cc1ccc(c2c1cccc2)N(c1cnccc1SCCCCCCC(=O)O)C

InChI 1/C24H25N3O2S/c1-27(21-12-11-18(16-25)19-8-5-6-9-20(19)21)22-17-26-14-13-23(22)30-15-7-3-2-4-10-24(28)29/h5-6,8-9,11-14,17H,2-4,7,10,15H2,1H3,(H,28,29)/p-1/fC24H24N3O2S/q-1

InChI_3D 1S/C24H25N3O2S/c1-27(21-12-11-18(16-25)19-8-5-6-9-20(19)21)22-17-26-14-13-23(22)30-15-7-3-2-4-10-24(28)29/h5-6,8-9,11-14,17H,2-4,7,10,15H2,1H3,(H,28,29)

AuxInfo 1/1/N:18,21,22,20,2,3,23,5,6,19,4,7,8,9,24,1,10,11,12,13,14,15,16,17,25,26,27,28,29,30/E:(28,29)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNO-OSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;;d8;;s1d4;d5s11;d6s12;d7s13;s10;s8d15;;;s17;s19;s20;s21;s22;s23;t1;s9d10;s14s15s18;s17;d17;s16s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:5.8624,2.3661,0;5.8538,-.6382,0;4.9808,-1.1375,0;4.1269,2.3771,0;5.8551,.3623,0;4.1091,-.6361,0;3.2545,1.8767,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.9943,1.8698,0;4.9915,.8697,0;4.1191,.3693,0;3.2496,.869,0;.8675,.4975,0;;-6.0622,-4.5,0;1.7313,-1.0038,0;-5.1962,-4,0;-4.3301,-3.5,0;-3.4641,-3,0;-2.5981,-2.5,0;-1.7321,-2,0;-.866,-1.5,0;6.7306,2.8624,0;0,2.0104,0;1.7328,-.0038,0;-6.9282,-4,0;-6.0622,-5.5,0;0,-1,0;6.2861,-.8894,0;4.9802,-1.6375,0;4.129,2.8771,0;6.2892,.6104,0;3.6751,-.8844,0;2.8225,2.1284,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2313,-1.003,0;1.7306,-1.5038,0;2.2313,-1.0045,0;-4.9462,-4.433,0;-5.4462,-3.567,0;-4.0801,-3.933,0;-4.5801,-3.067,0;-3.2141,-3.433,0;-3.7141,-2.567,0;-2.3481,-2.933,0;-2.8481,-2.067,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-.616,-1.933,0;-1.116,-1.067,0;

Duplicates CHEMBL5194068_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194068_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194068_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194068_m2.sdf

Formula	C₂₄H₂₄N₃O₂S
MW	418.53
InChIKey	BAFPDMAUYANXEO-MHSBAOSXNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	6.00158
PSA	102.52
MR	123.238
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.33002
PM7_Total_Energy_ev	-4598.3899
PM7_Electronic_Energy_ev	-39816.16858
PM7_Dipole_Debye	35.17749
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.305
PM7_LUMO_Energy_ev	0.113
PM7_COSMO_Area_square_ang	420.95
PM7_COSMO_Volue_cubic_ang	526.23
PM7_Electron_Affinity_ev	-0.113
PM7_Ionization_Energy_ev	4.305
PM7_Energy_Gap_ev	4.418
PM7_Global_Hardness_ev	2.209
PM7_Global_Softness_ev	0.4526935264825713
PM7_Chemical_Potential_ev	-2.096
PM7_Electronigativity_ev	2.096
PM7_Back_Donation_Energy_ev	-0.55225
PM7_Electrophilicity_ev	0.994390221819828
OPENEYE_Name	7-[[3-[(4-cyano-1-naphthyl)-methyl-amino]-4-pyridyl]sulfanyl]heptanoate
SMILES	C(#N)c1ccc(c2c1cccc2)N(c3cnccc3SCCCCCCC(=O)[O-])C
Canonical_SMILES	N#Cc1ccc(c2c1cccc2)N(c1cnccc1SCCCCCCC(=O)O)C
InChI	1/C24H25N3O2S/c1-27(21-12-11-18(16-25)19-8-5-6-9-20(19)21)22-17-26-14-13-23(22)30-15-7-3-2-4-10-24(28)29/h5-6,8-9,11-14,17H,2-4,7,10,15H2,1H3,(H,28,29)/p-1/fC24H24N3O2S/q-1
InChI_3D	1S/C24H25N3O2S/c1-27(21-12-11-18(16-25)19-8-5-6-9-20(19)21)22-17-26-14-13-23(22)30-15-7-3-2-4-10-24(28)29/h5-6,8-9,11-14,17H,2-4,7,10,15H2,1H3,(H,28,29)
AuxInfo	1/1/N:18,21,22,20,2,3,23,5,6,19,4,7,8,9,24,1,10,11,12,13,14,15,16,17,25,26,27,28,29,30/E:(28,29)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNO-OSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;;d8;;s1d4;d5s11;d6s12;d7s13;s10;s8d15;;;s17;s19;s20;s21;s22;s23;t1;s9d10;s14s15s18;s17;d17;s16s24;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:5.8624,2.3661,0;5.8538,-.6382,0;4.9808,-1.1375,0;4.1269,2.3771,0;5.8551,.3623,0;4.1091,-.6361,0;3.2545,1.8767,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.9943,1.8698,0;4.9915,.8697,0;4.1191,.3693,0;3.2496,.869,0;.8675,.4975,0;;-6.0622,-4.5,0;1.7313,-1.0038,0;-5.1962,-4,0;-4.3301,-3.5,0;-3.4641,-3,0;-2.5981,-2.5,0;-1.7321,-2,0;-.866,-1.5,0;6.7306,2.8624,0;0,2.0104,0;1.7328,-.0038,0;-6.9282,-4,0;-6.0622,-5.5,0;0,-1,0;6.2861,-.8894,0;4.9802,-1.6375,0;4.129,2.8771,0;6.2892,.6104,0;3.6751,-.8844,0;2.8225,2.1284,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2313,-1.003,0;1.7306,-1.5038,0;2.2313,-1.0045,0;-4.9462,-4.433,0;-5.4462,-3.567,0;-4.0801,-3.933,0;-4.5801,-3.067,0;-3.2141,-3.433,0;-3.7141,-2.567,0;-2.3481,-2.933,0;-2.8481,-2.067,0;-1.4821,-2.433,0;-1.9821,-1.567,0;-.616,-1.933,0;-1.116,-1.067,0;
Duplicates	CHEMBL5194068_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194068_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194068_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194068_m2.sdf