CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104426_s0_p0 (4598)

Formula C₃₁H₃₁N₅O₄S

MW 569.68

InChIKey NSIJMHQWAMLPSA-BMUWRBRQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.15

logP 5.1456

PSA 145.04

MR 165.86

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.85718

PM7_Total_Energy_ev -6514.09326

PM7_Electronic_Energy_ev -68010.15862

PM7_Dipole_Debye 9.74135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev -1.143

PM7_COSMO_Area_square_ang 503.7

PM7_COSMO_Volue_cubic_ang 679.63

PM7_Electron_Affinity_ev 1.143

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -5.109

PM7_Electronigativity_ev 5.109

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 3.2907061270801816

OPENEYE_Name 3-[(2~{R})-3-(4-benzoylpiperazin-1-yl)-2-(2-naphthylsulfonylamino)-3-oxo-propyl]benzamidine

SMILES c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)C(Cc3cccc(c3)C(=N)N)NS(=O)(=O)c4ccc5ccccc5c4

Canonical_SMILES O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N)N1CCN(CC1)C(=O)c1ccccc1

InChI 1/C31H31N5O4S/c32-29(33)26-12-6-7-22(19-26)20-28(34-41(39,40)27-14-13-23-8-4-5-11-25(23)21-27)31(38)36-17-15-35(16-18-36)30(37)24-9-2-1-3-10-24/h1-14,19,21,28,34H,15-18,20H2,(H3,32,33)/f/h32H,33H2

InChI_3D 1S/C31H31N5O4S/c32-29(33)26-12-6-7-22(19-26)20-28(34-41(39,40)27-14-13-23-8-4-5-11-25(23)21-27)31(38)36-17-15-35(16-18-36)30(37)24-9-2-1-3-10-24/h1-14,19,21,28,34H,15-18,20H2,(H3,32,33)/t28-/m1/s1

AuxInfo 1/1/N:1,4,5,2,3,6,13,7,10,11,8,12,9,14,26,27,28,29,16,30,15,21,17,19,18,20,22,31,23,24,25,32,35,36,33,34,37,38,39,40,41/E:(2,3)(9,10)(15,16)(17,18)(32,33)(39,40)/F:m/E:(2,3)(9,10)(15,16)(17,18)(39,40)/CRV:41.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;;s4;d5;d6;s6;d9;;;d7s9;d8s15s17;d10s11;s12d16;d13s16;s14d15;s20;s19;;;;s26;s27;s21;s25s30;w23;s24s26s27;s25s28s29;s23;s31;d24;d25;;;s22s36d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s35;s35;s36;/rC:-2.3892,-3.3778,0;-4.2784,4.7435,0;-3.7753,5.6143,0;-2.3921,-2.3778,0;-1.5246,-3.8803,0;5.2094,4.0178,0;-3.7759,3.8783,0;-2.7698,5.6198,0;-2.2734,3.009,0;-1.5216,-1.8752,0;-.6541,-3.3777,0;5.2065,5.0178,0;4.3389,3.5152,0;-1.2685,3.0071,0;-1.2695,4.7518,0;3.4714,5.0177,0;-2.7743,3.8745,0;-2.2723,4.746,0;-.6481,-2.3726,0;4.3419,5.5203,0;3.4655,4.0126,0;-.7666,3.8786,0;4.3434,6.5203,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.5995,3.5126,0;1.7334,3.0126,0;5.2101,7.0191,0;.8674,-.4976,0;.8674,1.5126,0;3.4781,7.0216,0;1.2334,3.8786,0;1.7334,-1.9976,0;.0014,3.0126,0;.2334,4.8786,0;.2334,2.8786,0;.2334,3.8786,0;-2.8222,-3.6278,0;-4.7784,4.7429,0;-4.0265,6.0466,0;-2.8255,-2.1284,0;-1.5253,-4.3803,0;5.6428,3.7684,0;-4.0262,3.4454,0;-2.5197,6.0528,0;-2.5236,2.576,0;-1.5231,-1.3752,0;-.2218,-3.629,0;5.6395,5.2678,0;4.3404,3.0152,0;-1.0187,2.574,0;-1.0206,5.1854,0;3.0391,5.269,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.8495,3.0796,0;2.3495,3.9456,0;1.9834,2.5796,0;5.2109,7.5191,0;3.0447,6.7722,0;3.4788,7.5216,0;1.4834,4.3116,0;

Duplicates CHEMBL104426_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104426_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104426_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104426_s0_p0.sdf

Formula	C₃₁H₃₁N₅O₄S
MW	569.68
InChIKey	NSIJMHQWAMLPSA-BMUWRBRQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.15
logP	5.1456
PSA	145.04
MR	165.86
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.85718
PM7_Total_Energy_ev	-6514.09326
PM7_Electronic_Energy_ev	-68010.15862
PM7_Dipole_Debye	9.74135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	-1.143
PM7_COSMO_Area_square_ang	503.7
PM7_COSMO_Volue_cubic_ang	679.63
PM7_Electron_Affinity_ev	1.143
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-5.109
PM7_Electronigativity_ev	5.109
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	3.2907061270801816
OPENEYE_Name	3-[(2~{R})-3-(4-benzoylpiperazin-1-yl)-2-(2-naphthylsulfonylamino)-3-oxo-propyl]benzamidine
SMILES	c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)C(Cc3cccc(c3)C(=N)N)NS(=O)(=O)c4ccc5ccccc5c4
Canonical_SMILES	O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N)N1CCN(CC1)C(=O)c1ccccc1
InChI	1/C31H31N5O4S/c32-29(33)26-12-6-7-22(19-26)20-28(34-41(39,40)27-14-13-23-8-4-5-11-25(23)21-27)31(38)36-17-15-35(16-18-36)30(37)24-9-2-1-3-10-24/h1-14,19,21,28,34H,15-18,20H2,(H3,32,33)/f/h32H,33H2
InChI_3D	1S/C31H31N5O4S/c32-29(33)26-12-6-7-22(19-26)20-28(34-41(39,40)27-14-13-23-8-4-5-11-25(23)21-27)31(38)36-17-15-35(16-18-36)30(37)24-9-2-1-3-10-24/h1-14,19,21,28,34H,15-18,20H2,(H3,32,33)/t28-/m1/s1
AuxInfo	1/1/N:1,4,5,2,3,6,13,7,10,11,8,12,9,14,26,27,28,29,16,30,15,21,17,19,18,20,22,31,23,24,25,32,35,36,33,34,37,38,39,40,41/E:(2,3)(9,10)(15,16)(17,18)(32,33)(39,40)/F:m/E:(2,3)(9,10)(15,16)(17,18)(39,40)/CRV:41.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;;s4;d5;d6;s6;d9;;;d7s9;d8s15s17;d10s11;s12d16;d13s16;s14d15;s20;s19;;;;s26;s27;s21;s25s30;w23;s24s26s27;s25s28s29;s23;s31;d24;d25;;;s22s36d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s35;s35;s36;/rC:-2.3892,-3.3778,0;-4.2784,4.7435,0;-3.7753,5.6143,0;-2.3921,-2.3778,0;-1.5246,-3.8803,0;5.2094,4.0178,0;-3.7759,3.8783,0;-2.7698,5.6198,0;-2.2734,3.009,0;-1.5216,-1.8752,0;-.6541,-3.3777,0;5.2065,5.0178,0;4.3389,3.5152,0;-1.2685,3.0071,0;-1.2695,4.7518,0;3.4714,5.0177,0;-2.7743,3.8745,0;-2.2723,4.746,0;-.6481,-2.3726,0;4.3419,5.5203,0;3.4655,4.0126,0;-.7666,3.8786,0;4.3434,6.5203,0;.8674,-1.4976,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.5995,3.5126,0;1.7334,3.0126,0;5.2101,7.0191,0;.8674,-.4976,0;.8674,1.5126,0;3.4781,7.0216,0;1.2334,3.8786,0;1.7334,-1.9976,0;.0014,3.0126,0;.2334,4.8786,0;.2334,2.8786,0;.2334,3.8786,0;-2.8222,-3.6278,0;-4.7784,4.7429,0;-4.0265,6.0466,0;-2.8255,-2.1284,0;-1.5253,-4.3803,0;5.6428,3.7684,0;-4.0262,3.4454,0;-2.5197,6.0528,0;-2.5236,2.576,0;-1.5231,-1.3752,0;-.2218,-3.629,0;5.6395,5.2678,0;4.3404,3.0152,0;-1.0187,2.574,0;-1.0206,5.1854,0;3.0391,5.269,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.8495,3.0796,0;2.3495,3.9456,0;1.9834,2.5796,0;5.2109,7.5191,0;3.0447,6.7722,0;3.4788,7.5216,0;1.4834,4.3116,0;
Duplicates	CHEMBL104426_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104426_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104426_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104426_s0_p0.sdf