CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191270_p0_t1 (2533564)

Formula C₃₂H₃₁N₃O₈S

MW 617.67

InChIKey YHQBFICMNSFFIB-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.18

logP 4.9542

PSA 156.89

MR 166.32

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.01303

PM7_Total_Energy_ev -7445.48432

PM7_Electronic_Energy_ev -69090.2205

PM7_Dipole_Debye 4.63469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -1.416

PM7_COSMO_Area_square_ang 599.07

PM7_COSMO_Volue_cubic_ang 696.49

PM7_Electron_Affinity_ev 1.416

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 7.505

PM7_Global_Hardness_ev 3.7525

PM7_Global_Softness_ev 0.2664890073284477

PM7_Chemical_Potential_ev -5.1685

PM7_Electronigativity_ev 5.1685

PM7_Back_Donation_Energy_ev -0.938125

PM7_Electrophilicity_ev 3.559412691538974

OPENEYE_Name [2-[4-[4-[(~{E})-(1,4-dioxotetralin-2-ylidene)amino]piperidine-1-carbonyl]-3-methoxy-anilino]-2-oxo-ethyl] 4-methylbenzenesulfonate

SMILES c1ccc2c(c1)C(=O)C(=NC3CCN(CC3)C(=O)c4ccc(cc4OC)NC(=O)COS(=O)(=O)c5ccc(cc5)C)CC2=O

Canonical_SMILES COc1cc(ccc1C(=O)N1CCC(CC1)/N=C/1CC(=O)c2c(C1=O)cccc2)NC(=O)COS(=O)(=O)c1ccc(cc1)C

InChI 1/C32H31N3O8S/c1-20-7-10-23(11-8-20)44(40,41)43-19-30(37)34-22-9-12-26(29(17-22)42-2)32(39)35-15-13-21(14-16-35)33-27-18-28(36)24-5-3-4-6-25(24)31(27)38/h3-12,17,21H,13-16,18-19H2,1-2H3,(H,34,37)/f/h34H

InChI_3D 1S/C32H31N3O8S/c1-20-7-10-23(11-8-20)44(40,41)43-19-30(37)34-22-9-12-26(29(17-22)42-2)32(39)35-15-13-21(14-16-35)33-27-18-28(36)24-5-3-4-6-25(24)31(27)38/h3-12,17,21H,13-16,18-19H2,1-2H3,(H,34,37)/b33-27+

AuxInfo 1/1/N:30,31,2,1,4,3,6,7,8,9,10,5,25,26,27,28,11,24,32,15,29,16,18,13,12,14,21,20,17,23,19,22,33,35,34,37,39,36,38,40,41,42,43,44/E:(7,8)(10,11)(13,14)(15,16)(40,41)/F:m/E:m/CRV:44.6/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6;s7;;d3;d4s12;s5;s6d7;s8d11;s11d14;s9d10;s12;s13;s19;s14;;s20s21;;;s25;s26;s25s26;s15;;s23;w21s29;s22s27s28;s16s23;d19;d20;d22;d23;;;s17s31;s32;s18d40d41s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s35;/rC:1.3833,-5.7032,0;.3927,-5.877,0;1.7236,-4.7623,0;-.2574,-5.1099,0;-1.7351,3.0052,0;-8.695,7.9862,0;-9.5559,6.4798,0;-2.6011,3.5052,0;-7.8223,7.4874,0;-8.6831,5.9811,0;-1.738,5.0104,0;1.0831,-3.9922,0;.0928,-4.1673,0;-.866,3.5104,0;-9.5574,7.4799,0;-2.607,4.5052,0;-.8631,4.5155,0;-7.8119,6.4823,0;1.4247,-3.0523,0;-.5559,-3.4025,0;.7807,-2.281,0;0,3.0104,0;-4.339,4.4976,0;-.2097,-2.4561,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-10.4256,7.976,0;-.0015,6.0181,0;-5.2072,4.9938,0;1.1236,-1.3417,0;0,2.0104,0;-3.4752,5.0014,0;2.4097,-2.8796,0;-1.5403,-3.5779,0;.866,3.5104,0;-4.3346,3.4976,0;-6.4475,6.8544,0;-7.4399,5.1179,0;.0015,5.0181,0;-6.0755,5.49,0;-6.9437,5.9861,0;1.7049,-6.086,0;.2227,-6.3472,0;2.2161,-4.6761,0;-.7499,-5.1963,0;-1.7343,2.5052,0;-8.6979,8.4862,0;-9.9881,6.2286,0;-3.0334,3.2539,0;-7.3911,7.7406,0;-8.6824,5.4811,0;-1.7409,5.5104,0;-.702,-2.3688,0;-.2096,-1.9561,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-10.6737,7.5419,0;-10.1775,8.4102,0;-10.8597,8.2241,0;-.5015,6.0166,0;.4985,6.0196,0;-.0029,6.5181,0;-5.4553,4.5597,0;-4.9592,5.4279,0;-3.4774,5.5014,0;

Duplicates CHEMBL5191270_p0_t1;CHEMBL5191270_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191270_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191270_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191270_p0_t1.sdf

Formula	C₃₂H₃₁N₃O₈S
MW	617.67
InChIKey	YHQBFICMNSFFIB-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.18
logP	4.9542
PSA	156.89
MR	166.32
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.01303
PM7_Total_Energy_ev	-7445.48432
PM7_Electronic_Energy_ev	-69090.2205
PM7_Dipole_Debye	4.63469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-1.416
PM7_COSMO_Area_square_ang	599.07
PM7_COSMO_Volue_cubic_ang	696.49
PM7_Electron_Affinity_ev	1.416
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	7.505
PM7_Global_Hardness_ev	3.7525
PM7_Global_Softness_ev	0.2664890073284477
PM7_Chemical_Potential_ev	-5.1685
PM7_Electronigativity_ev	5.1685
PM7_Back_Donation_Energy_ev	-0.938125
PM7_Electrophilicity_ev	3.559412691538974
OPENEYE_Name	[2-[4-[4-[(~{E})-(1,4-dioxotetralin-2-ylidene)amino]piperidine-1-carbonyl]-3-methoxy-anilino]-2-oxo-ethyl] 4-methylbenzenesulfonate
SMILES	c1ccc2c(c1)C(=O)C(=NC3CCN(CC3)C(=O)c4ccc(cc4OC)NC(=O)COS(=O)(=O)c5ccc(cc5)C)CC2=O
Canonical_SMILES	COc1cc(ccc1C(=O)N1CCC(CC1)/N=C/1CC(=O)c2c(C1=O)cccc2)NC(=O)COS(=O)(=O)c1ccc(cc1)C
InChI	1/C32H31N3O8S/c1-20-7-10-23(11-8-20)44(40,41)43-19-30(37)34-22-9-12-26(29(17-22)42-2)32(39)35-15-13-21(14-16-35)33-27-18-28(36)24-5-3-4-6-25(24)31(27)38/h3-12,17,21H,13-16,18-19H2,1-2H3,(H,34,37)/f/h34H
InChI_3D	1S/C32H31N3O8S/c1-20-7-10-23(11-8-20)44(40,41)43-19-30(37)34-22-9-12-26(29(17-22)42-2)32(39)35-15-13-21(14-16-35)33-27-18-28(36)24-5-3-4-6-25(24)31(27)38/h3-12,17,21H,13-16,18-19H2,1-2H3,(H,34,37)/b33-27+
AuxInfo	1/1/N:30,31,2,1,4,3,6,7,8,9,10,5,25,26,27,28,11,24,32,15,29,16,18,13,12,14,21,20,17,23,19,22,33,35,34,37,39,36,38,40,41,42,43,44/E:(7,8)(10,11)(13,14)(15,16)(40,41)/F:m/E:m/CRV:44.6/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;d6;s7;;d3;d4s12;s5;s6d7;s8d11;s11d14;s9d10;s12;s13;s19;s14;;s20s21;;;s25;s26;s25s26;s15;;s23;w21s29;s22s27s28;s16s23;d19;d20;d22;d23;;;s17s31;s32;s18d40d41s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s32;s32;s35;/rC:1.3833,-5.7032,0;.3927,-5.877,0;1.7236,-4.7623,0;-.2574,-5.1099,0;-1.7351,3.0052,0;-8.695,7.9862,0;-9.5559,6.4798,0;-2.6011,3.5052,0;-7.8223,7.4874,0;-8.6831,5.9811,0;-1.738,5.0104,0;1.0831,-3.9922,0;.0928,-4.1673,0;-.866,3.5104,0;-9.5574,7.4799,0;-2.607,4.5052,0;-.8631,4.5155,0;-7.8119,6.4823,0;1.4247,-3.0523,0;-.5559,-3.4025,0;.7807,-2.281,0;0,3.0104,0;-4.339,4.4976,0;-.2097,-2.4561,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-10.4256,7.976,0;-.0015,6.0181,0;-5.2072,4.9938,0;1.1236,-1.3417,0;0,2.0104,0;-3.4752,5.0014,0;2.4097,-2.8796,0;-1.5403,-3.5779,0;.866,3.5104,0;-4.3346,3.4976,0;-6.4475,6.8544,0;-7.4399,5.1179,0;.0015,5.0181,0;-6.0755,5.49,0;-6.9437,5.9861,0;1.7049,-6.086,0;.2227,-6.3472,0;2.2161,-4.6761,0;-.7499,-5.1963,0;-1.7343,2.5052,0;-8.6979,8.4862,0;-9.9881,6.2286,0;-3.0334,3.2539,0;-7.3911,7.7406,0;-8.6824,5.4811,0;-1.7409,5.5104,0;-.702,-2.3688,0;-.2096,-1.9561,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-10.6737,7.5419,0;-10.1775,8.4102,0;-10.8597,8.2241,0;-.5015,6.0166,0;.4985,6.0196,0;-.0029,6.5181,0;-5.4553,4.5597,0;-4.9592,5.4279,0;-3.4774,5.5014,0;
Duplicates	CHEMBL5191270_p0_t1;CHEMBL5191270_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191270_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191270_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191270_p0_t1.sdf