CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104426_s0_p7 (4599)

Formula C₃₁H₃₂N₅O₄S

MW 570.69

InChIKey NSIJMHQWAMLPSA-JFANNEILNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.15

logP 5.3598

PSA 147.21

MR 166.823

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.98084

PM7_Total_Energy_ev -6521.62081

PM7_Electronic_Energy_ev -68092.38195

PM7_Dipole_Debye 27.62036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.074

PM7_LUMO_Energy_ev -4.738

PM7_COSMO_Area_square_ang 517.14

PM7_COSMO_Volue_cubic_ang 679.95

PM7_Electron_Affinity_ev 4.738

PM7_Ionization_Energy_ev 11.074

PM7_Energy_Gap_ev 6.336

PM7_Global_Hardness_ev 3.168

PM7_Global_Softness_ev 0.31565656565656564

PM7_Chemical_Potential_ev -7.906

PM7_Electronigativity_ev 7.906

PM7_Back_Donation_Energy_ev -0.792

PM7_Electrophilicity_ev 9.865030934343434

OPENEYE_Name [amino-[3-[(2~{R})-3-(4-benzoylpiperazin-1-yl)-2-(2-naphthylsulfonylamino)-3-oxo-propyl]phenyl]methylene]ammonium

SMILES c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)C(Cc3cccc(c3)C(=[NH2+])N)NS(=O)(=O)c4ccc5ccccc5c4

Canonical_SMILES O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=[NH2])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)/p+1/fC31H32N5O4S/h32-33H2/q+1

InChI_3D 1S/C31H32N5O4S/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,15-18,20,32-33H2/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:m/CRV:41.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;;s4;d5;d6;s6;d9;;;d7s9;d8s15s17;d10s11;s12d16;d13s16;s14d15;s20;s19;;;;s26;s27;s21;s25s30;d23;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;s32;/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;4.3419,5.5203,0;-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;3.4714,5.0177,0;-1.2685,3.0071,0;-1.2695,4.7518,0;4.3389,3.5152,0;-2.7743,3.8745,0;-2.2723,4.746,0;-.6481,-2.3726,0;5.2094,4.0178,0;3.4655,4.0126,0;-.7666,3.8786,0;6.0762,3.519,0;.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;6.9415,4.0203,0;.8674,-.4976,0;.8674,1.5126,0;6.0776,2.519,0;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;4.3427,6.0203,0;-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;3.0391,5.269,0;-1.0187,2.574,0;-1.0206,5.1854,0;4.3404,3.0152,0;-.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;7.3749,3.7709,0;5.645,2.2684,0;6.511,2.2697,0;1.4834,4.3116,0;6.9408,4.5203,0;

Duplicates CHEMBL104426_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104426_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104426_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104426_s0_p7.sdf

Formula	C₃₁H₃₂N₅O₄S
MW	570.69
InChIKey	NSIJMHQWAMLPSA-JFANNEILNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.15
logP	5.3598
PSA	147.21
MR	166.823
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.98084
PM7_Total_Energy_ev	-6521.62081
PM7_Electronic_Energy_ev	-68092.38195
PM7_Dipole_Debye	27.62036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.074
PM7_LUMO_Energy_ev	-4.738
PM7_COSMO_Area_square_ang	517.14
PM7_COSMO_Volue_cubic_ang	679.95
PM7_Electron_Affinity_ev	4.738
PM7_Ionization_Energy_ev	11.074
PM7_Energy_Gap_ev	6.336
PM7_Global_Hardness_ev	3.168
PM7_Global_Softness_ev	0.31565656565656564
PM7_Chemical_Potential_ev	-7.906
PM7_Electronigativity_ev	7.906
PM7_Back_Donation_Energy_ev	-0.792
PM7_Electrophilicity_ev	9.865030934343434
OPENEYE_Name	[amino-[3-[(2~{R})-3-(4-benzoylpiperazin-1-yl)-2-(2-naphthylsulfonylamino)-3-oxo-propyl]phenyl]methylene]ammonium
SMILES	c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)C(Cc3cccc(c3)C(=[NH2+])N)NS(=O)(=O)c4ccc5ccccc5c4
Canonical_SMILES	O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=[NH2])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)/p+1/fC31H32N5O4S/h32-33H2/q+1
InChI_3D	1S/C31H32N5O4S/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,15-18,20,32-33H2/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:m/CRV:41.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;;s4;d5;d6;s6;d9;;;d7s9;d8s15s17;d10s11;s12d16;d13s16;s14d15;s20;s19;;;;s26;s27;s21;s25s30;d23;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;s32;/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;4.3419,5.5203,0;-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;3.4714,5.0177,0;-1.2685,3.0071,0;-1.2695,4.7518,0;4.3389,3.5152,0;-2.7743,3.8745,0;-2.2723,4.746,0;-.6481,-2.3726,0;5.2094,4.0178,0;3.4655,4.0126,0;-.7666,3.8786,0;6.0762,3.519,0;.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;6.9415,4.0203,0;.8674,-.4976,0;.8674,1.5126,0;6.0776,2.519,0;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;4.3427,6.0203,0;-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;3.0391,5.269,0;-1.0187,2.574,0;-1.0206,5.1854,0;4.3404,3.0152,0;-.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;7.3749,3.7709,0;5.645,2.2684,0;6.511,2.2697,0;1.4834,4.3116,0;6.9408,4.5203,0;
Duplicates	CHEMBL104426_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104426_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104426_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104426_s0_p7.sdf