CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104970_s0_p0 (5161)

Formula C₃₀H₃₁N₅O₃S

MW 541.67

InChIKey FVLGQHJQXSNNFU-PRXRJXLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.76

logP 5.6369

PSA 127.97

MR 161.19

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.54856

PM7_Total_Energy_ev -6095.56372

PM7_Electronic_Energy_ev -62900.983

PM7_Dipole_Debye 6.94721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.087

PM7_LUMO_Energy_ev -1.132

PM7_COSMO_Area_square_ang 486.91

PM7_COSMO_Volue_cubic_ang 650.29

PM7_Electron_Affinity_ev 1.132

PM7_Ionization_Energy_ev 8.087

PM7_Energy_Gap_ev 6.955

PM7_Global_Hardness_ev 3.4775

PM7_Global_Softness_ev 0.2875629043853343

PM7_Chemical_Potential_ev -4.6095

PM7_Electronigativity_ev 4.6095

PM7_Back_Donation_Energy_ev -0.869375

PM7_Electrophilicity_ev 3.054995003594536

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

SMILES c1ccc(cc1)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)c1ccccc1

InChI 1/C30H31N5O3S/c31-29(32)25-10-6-7-22(19-25)20-28(30(36)35-17-15-34(16-18-35)26-11-2-1-3-12-26)33-39(37,38)27-14-13-23-8-4-5-9-24(23)21-27/h1-14,19,21,28,33H,15-18,20H2,(H3,31,32)/f/h31H,32H2

InChI_3D 1S/C30H31N5O3S/c31-29(32)25-10-6-7-22(19-25)20-28(30(36)35-17-15-34(16-18-35)26-11-2-1-3-12-26)33-39(37,38)27-14-13-23-8-4-5-9-24(23)21-27/h1-14,19,21,28,33H,15-18,20H2,(H3,31,32)/t28-/m1/s1

AuxInfo 1/1/N:1,4,5,2,3,6,11,7,8,10,12,13,9,14,25,26,27,28,16,29,15,20,17,18,19,21,22,30,23,24,31,34,35,32,33,36,37,38,39/E:(2,3)(11,12)(15,16)(17,18)(31,32)(37,38)/F:m/E:(2,3)(11,12)(15,16)(17,18)(37,38)/CRV:39.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;;d6;s6;s4;d5;d9;;;d7s9;d8s15s17;s10d16;d11s16;d12s13;s14d15;s19;;;;s25;s26;s20;s24s29;w23;s21s25s26;s24s27s28;s23;s30;d24;;;s22s35d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s34;s34;s35;/rC:.8674,-3.508,0;-4.2784,4.7435,0;-3.7753,5.6143,0;-.0001,-3.0105,0;1.7349,-3.0105,0;5.2094,4.0178,0;-3.7759,3.8783,0;-2.7698,5.6198,0;-2.2734,3.009,0;5.2065,5.0178,0;4.3389,3.5152,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-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;4.3419,5.5203,0;3.4655,4.0126,0;.8674,-1.4976,0;-.7666,3.8786,0;4.3434,6.5203,0;.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;.0014,3.0126,0;.2334,4.8786,0;.2334,2.8786,0;.2334,3.8786,0;.8674,-4.008,0;-4.7784,4.7429,0;-4.0265,6.0466,0;-.4328,-3.2611,0;2.1675,-3.2611,0;5.6428,3.7684,0;-4.0262,3.4454,0;-2.5197,6.0528,0;-2.5236,2.576,0;5.6395,5.2678,0;4.3404,3.0152,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-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 CHEMBL104970_s0_p0;CHEMBL356792_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104970_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104970_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104970_s0_p0.sdf

Formula	C₃₀H₃₁N₅O₃S
MW	541.67
InChIKey	FVLGQHJQXSNNFU-PRXRJXLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.76
logP	5.6369
PSA	127.97
MR	161.19
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.54856
PM7_Total_Energy_ev	-6095.56372
PM7_Electronic_Energy_ev	-62900.983
PM7_Dipole_Debye	6.94721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.087
PM7_LUMO_Energy_ev	-1.132
PM7_COSMO_Area_square_ang	486.91
PM7_COSMO_Volue_cubic_ang	650.29
PM7_Electron_Affinity_ev	1.132
PM7_Ionization_Energy_ev	8.087
PM7_Energy_Gap_ev	6.955
PM7_Global_Hardness_ev	3.4775
PM7_Global_Softness_ev	0.2875629043853343
PM7_Chemical_Potential_ev	-4.6095
PM7_Electronigativity_ev	4.6095
PM7_Back_Donation_Energy_ev	-0.869375
PM7_Electrophilicity_ev	3.054995003594536
OPENEYE_Name	3-[(2~{R})-2-(2-naphthylsulfonylamino)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzamidine
SMILES	c1ccc(cc1)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)c1ccccc1
InChI	1/C30H31N5O3S/c31-29(32)25-10-6-7-22(19-25)20-28(30(36)35-17-15-34(16-18-35)26-11-2-1-3-12-26)33-39(37,38)27-14-13-23-8-4-5-9-24(23)21-27/h1-14,19,21,28,33H,15-18,20H2,(H3,31,32)/f/h31H,32H2
InChI_3D	1S/C30H31N5O3S/c31-29(32)25-10-6-7-22(19-25)20-28(30(36)35-17-15-34(16-18-35)26-11-2-1-3-12-26)33-39(37,38)27-14-13-23-8-4-5-9-24(23)21-27/h1-14,19,21,28,33H,15-18,20H2,(H3,31,32)/t28-/m1/s1
AuxInfo	1/1/N:1,4,5,2,3,6,11,7,8,10,12,13,9,14,25,26,27,28,16,29,15,20,17,18,19,21,22,30,23,24,31,34,35,32,33,36,37,38,39/E:(2,3)(11,12)(15,16)(17,18)(31,32)(37,38)/F:m/E:(2,3)(11,12)(15,16)(17,18)(37,38)/CRV:39.6/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;;d6;s6;s4;d5;d9;;;d7s9;d8s15s17;s10d16;d11s16;d12s13;s14d15;s19;;;;s25;s26;s20;s24s29;w23;s21s25s26;s24s27s28;s23;s30;d24;;;s22s35d37d38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s34;s34;s35;/rC:.8674,-3.508,0;-4.2784,4.7435,0;-3.7753,5.6143,0;-.0001,-3.0105,0;1.7349,-3.0105,0;5.2094,4.0178,0;-3.7759,3.8783,0;-2.7698,5.6198,0;-2.2734,3.009,0;5.2065,5.0178,0;4.3389,3.5152,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-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;4.3419,5.5203,0;3.4655,4.0126,0;.8674,-1.4976,0;-.7666,3.8786,0;4.3434,6.5203,0;.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;.0014,3.0126,0;.2334,4.8786,0;.2334,2.8786,0;.2334,3.8786,0;.8674,-4.008,0;-4.7784,4.7429,0;-4.0265,6.0466,0;-.4328,-3.2611,0;2.1675,-3.2611,0;5.6428,3.7684,0;-4.0262,3.4454,0;-2.5197,6.0528,0;-2.5236,2.576,0;5.6395,5.2678,0;4.3404,3.0152,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-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	CHEMBL104970_s0_p0;CHEMBL356792_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104970_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104970_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104970_s0_p0.sdf