CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104241_s0_p0 (4394)

Formula C₂₅H₂₈N₄O₃S

MW 464.58

InChIKey AVOGZFCXVGYVQZ-ITQUXBLFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 5.2356

PSA 124.73

MR 134.141

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.00886

PM7_Total_Energy_ev -5255.79433

PM7_Electronic_Energy_ev -51538.80061

PM7_Dipole_Debye 6.27969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.986

PM7_LUMO_Energy_ev -1.052

PM7_COSMO_Area_square_ang 406.75

PM7_COSMO_Volue_cubic_ang 554.58

PM7_Electron_Affinity_ev 1.052

PM7_Ionization_Energy_ev 8.986

PM7_Energy_Gap_ev 7.934

PM7_Global_Hardness_ev 3.967

PM7_Global_Softness_ev 0.25207965717166625

PM7_Chemical_Potential_ev -5.019

PM7_Electronigativity_ev 5.019

PM7_Back_Donation_Energy_ev -0.99175

PM7_Electrophilicity_ev 3.174988782455256

OPENEYE_Name 3-[(2~{R})-2-(2-naphthylsulfonylamino)-3-oxo-3-(1-piperidyl)propyl]benzamidine

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCCCC3)Cc4cccc(c4)C(=N)N

Canonical_SMILES O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N)N1CCCCC1

InChI 1/C25H28N4O3S/c26-24(27)21-10-6-7-18(15-21)16-23(25(30)29-13-4-1-5-14-29)28-33(31,32)22-12-11-19-8-2-3-9-20(19)17-22/h2-3,6-12,15,17,23,28H,1,4-5,13-14,16H2,(H3,26,27)/f/h26H,27H2

InChI_3D 1S/C25H28N4O3S/c26-24(27)21-10-6-7-18(15-21)16-23(25(30)29-13-4-1-5-14-29)28-33(31,32)22-12-11-19-8-2-3-9-20(19)17-22/h2-3,6-12,15,17,23,28H,1,4-5,13-14,16H2,(H3,26,27)/t23-/m1/s1

AuxInfo 1/1/N:19,1,2,20,21,3,8,4,5,7,6,9,22,23,11,24,10,15,12,13,14,16,25,17,18,26,28,29,27,30,31,32,33/E:(4,5)(13,14)(26,27)(31,32)/F:m/E:(4,5)(13,14)(31,32)/CRV:33.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;s19;s19;s20;s21;s15;s18s24;w17;s18s22s23;s17;s25;d18;;;s16s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s28;s29;/rC:-5.1458,5.2413,0;-4.6427,6.1121,0;3.4745,6.0181,0;-4.6433,4.3761,0;-3.6372,6.1176,0;-3.1408,3.5068,0;4.3391,5.5156,0;2.604,5.5155,0;-2.1359,3.5049,0;-2.1369,5.2496,0;3.4715,4.013,0;-3.6417,4.3723,0;-3.1397,5.2438,0;4.342,4.5156,0;2.5981,4.5104,0;-1.634,4.3764,0;5.2088,4.0168,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7321,4.0104,0;.866,3.5104,0;6.0741,4.5181,0;0,2.0104,0;5.2102,3.0168,0;.366,4.3764,0;-.866,3.5104,0;-.634,5.3764,0;-.634,3.3764,0;-.634,4.3764,0;-5.6458,5.2407,0;-4.8939,6.5444,0;3.4753,6.5181,0;-4.8936,3.9432,0;-3.3871,6.5506,0;-3.391,3.0738,0;4.7721,5.7656,0;2.1717,5.7668,0;-1.8861,3.0718,0;-1.888,5.6832,0;3.473,3.513,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9821,3.5774,0;1.4821,4.4434,0;1.116,3.0774,0;6.5075,4.2687,0;4.7776,2.7662,0;5.6436,2.7675,0;.616,4.8094,0;

Duplicates CHEMBL104241_s0_p0;CHEMBL145504_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104241_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104241_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104241_s0_p0.sdf

Formula	C₂₅H₂₈N₄O₃S
MW	464.58
InChIKey	AVOGZFCXVGYVQZ-ITQUXBLFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	5.2356
PSA	124.73
MR	134.141
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.00886
PM7_Total_Energy_ev	-5255.79433
PM7_Electronic_Energy_ev	-51538.80061
PM7_Dipole_Debye	6.27969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.986
PM7_LUMO_Energy_ev	-1.052
PM7_COSMO_Area_square_ang	406.75
PM7_COSMO_Volue_cubic_ang	554.58
PM7_Electron_Affinity_ev	1.052
PM7_Ionization_Energy_ev	8.986
PM7_Energy_Gap_ev	7.934
PM7_Global_Hardness_ev	3.967
PM7_Global_Softness_ev	0.25207965717166625
PM7_Chemical_Potential_ev	-5.019
PM7_Electronigativity_ev	5.019
PM7_Back_Donation_Energy_ev	-0.99175
PM7_Electrophilicity_ev	3.174988782455256
OPENEYE_Name	3-[(2~{R})-2-(2-naphthylsulfonylamino)-3-oxo-3-(1-piperidyl)propyl]benzamidine
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCCCC3)Cc4cccc(c4)C(=N)N
Canonical_SMILES	O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N)N1CCCCC1
InChI	1/C25H28N4O3S/c26-24(27)21-10-6-7-18(15-21)16-23(25(30)29-13-4-1-5-14-29)28-33(31,32)22-12-11-19-8-2-3-9-20(19)17-22/h2-3,6-12,15,17,23,28H,1,4-5,13-14,16H2,(H3,26,27)/f/h26H,27H2
InChI_3D	1S/C25H28N4O3S/c26-24(27)21-10-6-7-18(15-21)16-23(25(30)29-13-4-1-5-14-29)28-33(31,32)22-12-11-19-8-2-3-9-20(19)17-22/h2-3,6-12,15,17,23,28H,1,4-5,13-14,16H2,(H3,26,27)/t23-/m1/s1
AuxInfo	1/1/N:19,1,2,20,21,3,8,4,5,7,6,9,22,23,11,24,10,15,12,13,14,16,25,17,18,26,28,29,27,30,31,32,33/E:(4,5)(13,14)(26,27)(31,32)/F:m/E:(4,5)(13,14)(31,32)/CRV:33.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;s19;s19;s20;s21;s15;s18s24;w17;s18s22s23;s17;s25;d18;;;s16s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s28;s29;/rC:-5.1458,5.2413,0;-4.6427,6.1121,0;3.4745,6.0181,0;-4.6433,4.3761,0;-3.6372,6.1176,0;-3.1408,3.5068,0;4.3391,5.5156,0;2.604,5.5155,0;-2.1359,3.5049,0;-2.1369,5.2496,0;3.4715,4.013,0;-3.6417,4.3723,0;-3.1397,5.2438,0;4.342,4.5156,0;2.5981,4.5104,0;-1.634,4.3764,0;5.2088,4.0168,0;0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7321,4.0104,0;.866,3.5104,0;6.0741,4.5181,0;0,2.0104,0;5.2102,3.0168,0;.366,4.3764,0;-.866,3.5104,0;-.634,5.3764,0;-.634,3.3764,0;-.634,4.3764,0;-5.6458,5.2407,0;-4.8939,6.5444,0;3.4753,6.5181,0;-4.8936,3.9432,0;-3.3871,6.5506,0;-3.391,3.0738,0;4.7721,5.7656,0;2.1717,5.7668,0;-1.8861,3.0718,0;-1.888,5.6832,0;3.473,3.513,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.9821,3.5774,0;1.4821,4.4434,0;1.116,3.0774,0;6.5075,4.2687,0;4.7776,2.7662,0;5.6436,2.7675,0;.616,4.8094,0;
Duplicates	CHEMBL104241_s0_p0;CHEMBL145504_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104241_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104241_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104241_s0_p0.sdf