CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105569_s0_p7 (5768)

Formula C₃₅H₃₄N₅O₄S

MW 620.74

InChIKey GFEYXHFPPRVVOS-UBQOKWHJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 84

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 3.2

logP 6.513

PSA 147.21

MR 184.329

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.49383

PM7_Total_Energy_ev -7039.81959

PM7_Electronic_Energy_ev -76833.01291

PM7_Dipole_Debye 29.82184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.327

PM7_LUMO_Energy_ev -4.744

PM7_COSMO_Area_square_ang 558.46

PM7_COSMO_Volue_cubic_ang 737.43

PM7_Electron_Affinity_ev 4.744

PM7_Ionization_Energy_ev 10.327

PM7_Energy_Gap_ev 5.583

PM7_Global_Hardness_ev 2.7915

PM7_Global_Softness_ev 0.35823034210997673

PM7_Chemical_Potential_ev -7.5355

PM7_Electronigativity_ev 7.5355

PM7_Back_Donation_Energy_ev -0.697875

PM7_Electrophilicity_ev 10.170832930324199

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

SMILES c1ccc2cc(ccc2c1)C(=O)N3CCN(CC3)C(=O)C(Cc4cccc(c4)C(=[NH2+])N)NS(=O)(=O)c5ccc6ccccc6c5

Canonical_SMILES O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=[NH2])N)N1CCN(CC1)C(=O)c1ccc2c(c1)cccc2

InChI 1/C35H33N5O4S/c36-33(37)29-11-5-6-24(20-29)21-32(38-45(43,44)31-15-14-26-8-2-4-10-28(26)23-31)35(42)40-18-16-39(17-19-40)34(41)30-13-12-25-7-1-3-9-27(25)22-30/h1-15,20,22-23,32,38H,16-19,21H2,(H3,36,37)/p+1/fC35H34N5O4S/h36-37H2/q+1

InChI_3D 1S/C35H34N5O4S/c36-33(37)29-11-5-6-24(20-29)21-32(38-45(43,44)31-15-14-26-8-2-4-10-28(26)23-31)35(42)40-18-16-39(17-19-40)34(41)30-13-12-25-7-1-3-9-27(25)22-30/h1-15,20,22-23,32,38H,16-19,21,36-37H2/t32-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,14,6,7,8,9,12,10,13,11,15,30,31,32,33,18,34,16,17,25,19,20,21,22,24,23,26,35,27,28,29,36,39,40,37,38,41,42,43,44,45/E:(16,17)(18,19)(36,37)(43,44)/F:m/E:m/CRV:45.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;s4;;;d5;d10;s5;d11;;;;d6s10;d7s11;d8s16s19;d9s17s20;s13d16;s12d18;d14s18;s15d17;s24;s23;;;;s30;s31;s25;s29s34;d27;s28s30s31;s29s32s33;s27;s35;d28;d29;;;s26s40d43d44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s39;s39;s40;s36;/rC:-4.1219,-3.3796,0;-4.2784,4.7435,0;-4.1216,-2.3739,0;-3.7753,5.6143,0;4.3419,5.5203,0;-3.2542,-3.8776,0;-3.7759,3.8783,0;-3.2536,-1.8663,0;-2.7698,5.6198,0;-1.5183,-3.8792,0;-2.2734,3.009,0;5.2065,5.0178,0;-.6471,-3.3783,0;3.4714,5.0177,0;-1.2685,3.0071,0;-1.5203,-1.8679,0;-1.2695,4.7518,0;4.3389,3.5152,0;-2.3848,-3.38,0;-2.7743,3.8745,0;-2.3858,-2.3743,0;-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;-4.5546,-3.6301,0;-4.7784,4.7429,0;-4.5553,-2.125,0;-4.0265,6.0466,0;4.3427,6.0203,0;-3.2544,-4.3776,0;-4.0262,3.4454,0;-3.2535,-1.3663,0;-2.5197,6.0528,0;-1.5184,-4.3792,0;-2.5236,2.576,0;5.6395,5.2678,0;-.2142,-3.6285,0;3.0391,5.269,0;-1.0187,2.574,0;-1.5215,-1.3679,0;-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 CHEMBL105569_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105569_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105569_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105569_s0_p7.sdf

Formula	C₃₅H₃₄N₅O₄S
MW	620.74
InChIKey	GFEYXHFPPRVVOS-UBQOKWHJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	84
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	3.2
logP	6.513
PSA	147.21
MR	184.329
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.49383
PM7_Total_Energy_ev	-7039.81959
PM7_Electronic_Energy_ev	-76833.01291
PM7_Dipole_Debye	29.82184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.327
PM7_LUMO_Energy_ev	-4.744
PM7_COSMO_Area_square_ang	558.46
PM7_COSMO_Volue_cubic_ang	737.43
PM7_Electron_Affinity_ev	4.744
PM7_Ionization_Energy_ev	10.327
PM7_Energy_Gap_ev	5.583
PM7_Global_Hardness_ev	2.7915
PM7_Global_Softness_ev	0.35823034210997673
PM7_Chemical_Potential_ev	-7.5355
PM7_Electronigativity_ev	7.5355
PM7_Back_Donation_Energy_ev	-0.697875
PM7_Electrophilicity_ev	10.170832930324199
OPENEYE_Name	[amino-[3-[(2~{R})-3-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-2-(2-naphthylsulfonylamino)-3-oxo-propyl]phenyl]methylene]ammonium
SMILES	c1ccc2cc(ccc2c1)C(=O)N3CCN(CC3)C(=O)C(Cc4cccc(c4)C(=[NH2+])N)NS(=O)(=O)c5ccc6ccccc6c5
Canonical_SMILES	O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=[NH2])N)N1CCN(CC1)C(=O)c1ccc2c(c1)cccc2
InChI	1/C35H33N5O4S/c36-33(37)29-11-5-6-24(20-29)21-32(38-45(43,44)31-15-14-26-8-2-4-10-28(26)23-31)35(42)40-18-16-39(17-19-40)34(41)30-13-12-25-7-1-3-9-27(25)22-30/h1-15,20,22-23,32,38H,16-19,21H2,(H3,36,37)/p+1/fC35H34N5O4S/h36-37H2/q+1
InChI_3D	1S/C35H34N5O4S/c36-33(37)29-11-5-6-24(20-29)21-32(38-45(43,44)31-15-14-26-8-2-4-10-28(26)23-31)35(42)40-18-16-39(17-19-40)34(41)30-13-12-25-7-1-3-9-27(25)22-30/h1-15,20,22-23,32,38H,16-19,21,36-37H2/t32-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,14,6,7,8,9,12,10,13,11,15,30,31,32,33,18,34,16,17,25,19,20,21,22,24,23,26,35,27,28,29,36,39,40,37,38,41,42,43,44,45/E:(16,17)(18,19)(36,37)(43,44)/F:m/E:m/CRV:45.6/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;s3;s4;;;d5;d10;s5;d11;;;;d6s10;d7s11;d8s16s19;d9s17s20;s13d16;s12d18;d14s18;s15d17;s24;s23;;;;s30;s31;s25;s29s34;d27;s28s30s31;s29s32s33;s27;s35;d28;d29;;;s26s40d43d44;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s39;s39;s40;s36;/rC:-4.1219,-3.3796,0;-4.2784,4.7435,0;-4.1216,-2.3739,0;-3.7753,5.6143,0;4.3419,5.5203,0;-3.2542,-3.8776,0;-3.7759,3.8783,0;-3.2536,-1.8663,0;-2.7698,5.6198,0;-1.5183,-3.8792,0;-2.2734,3.009,0;5.2065,5.0178,0;-.6471,-3.3783,0;3.4714,5.0177,0;-1.2685,3.0071,0;-1.5203,-1.8679,0;-1.2695,4.7518,0;4.3389,3.5152,0;-2.3848,-3.38,0;-2.7743,3.8745,0;-2.3858,-2.3743,0;-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;-4.5546,-3.6301,0;-4.7784,4.7429,0;-4.5553,-2.125,0;-4.0265,6.0466,0;4.3427,6.0203,0;-3.2544,-4.3776,0;-4.0262,3.4454,0;-3.2535,-1.3663,0;-2.5197,6.0528,0;-1.5184,-4.3792,0;-2.5236,2.576,0;5.6395,5.2678,0;-.2142,-3.6285,0;3.0391,5.269,0;-1.0187,2.574,0;-1.5215,-1.3679,0;-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	CHEMBL105569_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105569_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105569_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105569_s0_p7.sdf