CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190540_p0_t0 (2532777)

Formula C₂₈H₂₅N₃O₇S

MW 547.58

InChIKey KUVVNTNJYXEXSN-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.08

logP 4.5571

PSA 156.12

MR 142.155

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.98953

PM7_Total_Energy_ev -6578.16925

PM7_Electronic_Energy_ev -55544.89648

PM7_Dipole_Debye 6.24186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -1.551

PM7_COSMO_Area_square_ang 546.9

PM7_COSMO_Volue_cubic_ang 614.47

PM7_Electron_Affinity_ev 1.551

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 7.366

PM7_Global_Hardness_ev 3.683

PM7_Global_Softness_ev 0.27151778441487917

PM7_Chemical_Potential_ev -5.234

PM7_Electronigativity_ev 5.234

PM7_Back_Donation_Energy_ev -0.92075

PM7_Electrophilicity_ev 3.719081726853109

OPENEYE_Name [2-[4-[2-[(1,4-dioxo-2-naphthyl)amino]ethylcarbamoyl]anilino]-2-oxo-ethyl] 4-methylbenzenesulfonate

SMILES c1ccc2c(c1)C(=O)C=C(C2=O)NCCNC(=O)c3ccc(cc3)NC(=O)COS(=O)(=O)c4ccc(cc4)C

Canonical_SMILES O=C(Nc1ccc(cc1)C(=O)NCCNC1=CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc(cc1)C

InChI 1/C28H25N3O7S/c1-18-6-12-21(13-7-18)39(36,37)38-17-26(33)31-20-10-8-19(9-11-20)28(35)30-15-14-29-24-16-25(32)22-4-2-3-5-23(22)27(24)34/h2-13,16,29H,14-15,17H2,1H3,(H,30,35)(H,31,33)/f/h30-31H

InChI_3D 1S/C28H25N3O7S/c1-18-6-12-21(13-7-18)39(36,37)38-17-26(33)31-20-10-8-19(9-11-20)28(35)30-15-14-29-24-16-25(32)22-4-2-3-5-23(22)27(24)34/h2-13,16,29H,14-15,17H2,1H3,(H,30,35)(H,31,33)

AuxInfo 1/1/N:25,1,2,3,4,7,8,5,6,9,10,11,12,27,28,19,26,16,15,17,18,13,14,22,20,24,21,23,30,31,29,32,35,33,34,36,37,38,39/E:(6,7)(8,9)(10,11)(12,13)(36,37)/F:m/E:m/CRV:39.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s5d6;s7d8;s9d10;s11d12;;s13s19;s14;d19s21;s15;;s16;s24;;s27;s17s24;s22s27;s23s28;d20;d21;d23;d24;;;s26;s18d36d37s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6045,6.5052,0;4.3395,6.5056,0;-1.7346,6.7592,0;-2.6025,8.2615,0;2.6042,7.5104,0;4.3392,7.5108,0;-.8642,7.262,0;-1.7321,8.7643,0;1.7371,0,0;1.7358,1.0057,0;3.4722,6.0079,0;-2.5994,7.2615,0;3.4716,8.0183,0;-.8586,8.2671,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;3.4724,5.0079,0;2.605,10.2681,0;-3.4653,6.7612,0;1.7391,9.7678,0;4.3391,2.5081,0;4.3389,3.5081,0;3.4711,9.7683,0;4.3394,1.5081,0;4.3386,4.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;2.6065,4.5077,0;2.6047,11.2681,0;.5075,7.9015,0;-.4929,9.6333,0;.8732,9.2676,0;.0073,8.7674,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.1719,6.2544,0;4.7722,6.2551,0;-1.7352,6.2592,0;-3.036,8.5107,0;2.1704,7.759,0;4.7729,7.7597,0;-.4319,7.0108,0;-1.7338,9.2643,0;3.9078,-.2479,0;-3.7154,7.1942,0;-3.2151,6.3283,0;-3.8982,6.5111,0;1.489,10.2008,0;1.9892,9.3349,0;4.8391,2.5083,0;3.8391,2.508,0;3.8389,3.508,0;4.8389,3.5083,0;3.9041,10.0184,0;4.7725,1.2583,0;4.7715,4.7583,0;

Duplicates CHEMBL5190540_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190540_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190540_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190540_p0_t0.sdf

Formula	C₂₈H₂₅N₃O₇S
MW	547.58
InChIKey	KUVVNTNJYXEXSN-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.08
logP	4.5571
PSA	156.12
MR	142.155
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.98953
PM7_Total_Energy_ev	-6578.16925
PM7_Electronic_Energy_ev	-55544.89648
PM7_Dipole_Debye	6.24186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-1.551
PM7_COSMO_Area_square_ang	546.9
PM7_COSMO_Volue_cubic_ang	614.47
PM7_Electron_Affinity_ev	1.551
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	7.366
PM7_Global_Hardness_ev	3.683
PM7_Global_Softness_ev	0.27151778441487917
PM7_Chemical_Potential_ev	-5.234
PM7_Electronigativity_ev	5.234
PM7_Back_Donation_Energy_ev	-0.92075
PM7_Electrophilicity_ev	3.719081726853109
OPENEYE_Name	[2-[4-[2-[(1,4-dioxo-2-naphthyl)amino]ethylcarbamoyl]anilino]-2-oxo-ethyl] 4-methylbenzenesulfonate
SMILES	c1ccc2c(c1)C(=O)C=C(C2=O)NCCNC(=O)c3ccc(cc3)NC(=O)COS(=O)(=O)c4ccc(cc4)C
Canonical_SMILES	O=C(Nc1ccc(cc1)C(=O)NCCNC1=CC(=O)c2c(C1=O)cccc2)COS(=O)(=O)c1ccc(cc1)C
InChI	1/C28H25N3O7S/c1-18-6-12-21(13-7-18)39(36,37)38-17-26(33)31-20-10-8-19(9-11-20)28(35)30-15-14-29-24-16-25(32)22-4-2-3-5-23(22)27(24)34/h2-13,16,29H,14-15,17H2,1H3,(H,30,35)(H,31,33)/f/h30-31H
InChI_3D	1S/C28H25N3O7S/c1-18-6-12-21(13-7-18)39(36,37)38-17-26(33)31-20-10-8-19(9-11-20)28(35)30-15-14-29-24-16-25(32)22-4-2-3-5-23(22)27(24)34/h2-13,16,29H,14-15,17H2,1H3,(H,30,35)(H,31,33)
AuxInfo	1/1/N:25,1,2,3,4,7,8,5,6,9,10,11,12,27,28,19,26,16,15,17,18,13,14,22,20,24,21,23,30,31,29,32,35,33,34,36,37,38,39/E:(6,7)(8,9)(10,11)(12,13)(36,37)/F:m/E:m/CRV:39.6/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;d5;s6;d7;s8;d3;d4s13;s5d6;s7d8;s9d10;s11d12;;s13s19;s14;d19s21;s15;;s16;s24;;s27;s17s24;s22s27;s23s28;d20;d21;d23;d24;;;s26;s18d36d37s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6045,6.5052,0;4.3395,6.5056,0;-1.7346,6.7592,0;-2.6025,8.2615,0;2.6042,7.5104,0;4.3392,7.5108,0;-.8642,7.262,0;-1.7321,8.7643,0;1.7371,0,0;1.7358,1.0057,0;3.4722,6.0079,0;-2.5994,7.2615,0;3.4716,8.0183,0;-.8586,8.2671,0;3.4748,.0022,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4735,1.0079,0;3.4724,5.0079,0;2.605,10.2681,0;-3.4653,6.7612,0;1.7391,9.7678,0;4.3391,2.5081,0;4.3389,3.5081,0;3.4711,9.7683,0;4.3394,1.5081,0;4.3386,4.5081,0;2.6037,-1.4989,0;2.5985,2.5124,0;2.6065,4.5077,0;2.6047,11.2681,0;.5075,7.9015,0;-.4929,9.6333,0;.8732,9.2676,0;.0073,8.7674,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.1719,6.2544,0;4.7722,6.2551,0;-1.7352,6.2592,0;-3.036,8.5107,0;2.1704,7.759,0;4.7729,7.7597,0;-.4319,7.0108,0;-1.7338,9.2643,0;3.9078,-.2479,0;-3.7154,7.1942,0;-3.2151,6.3283,0;-3.8982,6.5111,0;1.489,10.2008,0;1.9892,9.3349,0;4.8391,2.5083,0;3.8391,2.508,0;3.8389,3.508,0;4.8389,3.5083,0;3.9041,10.0184,0;4.7725,1.2583,0;4.7715,4.7583,0;
Duplicates	CHEMBL5190540_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190540_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190540_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190540_p0_t0.sdf