CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195730 (2538458)

Formula C₃₀H₃₁N₅O₈S₂

MW 653.72

InChIKey HPQBTABPNNOIRO-BPQRXBIRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.87

logP 6.1933

PSA 216.03

MR 169.019

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.60285

PM7_Total_Energy_ev -7750.17876

PM7_Electronic_Energy_ev -85443.07044

PM7_Dipole_Debye 3.03024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.846

PM7_LUMO_Energy_ev -1.258

PM7_COSMO_Area_square_ang 521.27

PM7_COSMO_Volue_cubic_ang 736.91

PM7_Electron_Affinity_ev 1.258

PM7_Ionization_Energy_ev 8.846

PM7_Energy_Gap_ev 7.588

PM7_Global_Hardness_ev 3.794

PM7_Global_Softness_ev 0.2635740643120717

PM7_Chemical_Potential_ev -5.052

PM7_Electronigativity_ev 5.052

PM7_Back_Donation_Energy_ev -0.9485

PM7_Electrophilicity_ev 3.363561412756985

OPENEYE_Name ~{N}-[4-[(2-amino-2-oxo-ethyl)-[4-[(2-amino-2-oxo-ethyl)-(4-methoxyphenyl)sulfonyl-amino]-1-naphthyl]sulfamoyl]phenyl]propanamide

SMILES c1ccc2c(c1)c(ccc2N(CC(=O)N)S(=O)(=O)c3ccc(cc3)OC)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CC

Canonical_SMILES CCC(=O)Nc1ccc(cc1)S(=O)(=O)N(c1ccc(c2c1cccc2)N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)N)CC(=O)N

InChI 1/C30H31N5O8S2/c1-3-30(38)33-20-8-12-22(13-9-20)44(39,40)34(18-28(31)36)26-16-17-27(25-7-5-4-6-24(25)26)35(19-29(32)37)45(41,42)23-14-10-21(43-2)11-15-23/h4-17H,3,18-19H2,1-2H3,(H2,31,36)(H2,32,37)(H,33,38)/f/h33H,31-32H2

InChI_3D 1S/C30H31N5O8S2/c1-3-30(38)33-20-8-12-22(13-9-20)44(39,40)34(18-28(31)36)26-16-17-27(25-7-5-4-6-24(25)26)35(19-29(32)37)45(41,42)23-14-10-21(43-2)11-15-23/h4-17H,3,18-19H2,1-2H3,(H2,31,36)(H2,32,37)(H,33,38)

AuxInfo 1/1/N:26,27,28,1,2,3,4,7,8,9,10,11,12,13,14,5,6,29,30,17,20,21,22,15,16,18,19,24,25,23,31,32,33,34,35,37,38,36,39,40,41,42,43,44,45/E:(8,9)(10,11)(12,13)(14,15)(39,40)(41,42)/F:m/E:m/CRV:44.6,45.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;;;d7;s8;d9;s10;d3;d4s15;s7d8;d5s15;d6s16;s9d10;s11d12;s13d14;;;;;;s23s26;s24;s25;s24;s25;s17s23;s18s29;s19s30;d23;d24;d25;;;;;s20s27;s21s34d39d40;s22s35d41d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;5.2118,-4.7569,0;6.0795,-3.2545,0;5.1983,5.7771,0;6.0698,4.2769,0;4.3413,-4.2542,0;5.209,-2.7518,0;4.3291,5.2722,0;5.2007,3.7719,0;1.7371,0,0;1.7358,1.0057,0;6.0765,-4.2545,0;2.6038,-.4989,0;2.6012,1.5124,0;6.0643,5.2769,0;4.3355,-3.2491,0;4.3259,4.267,0;6.9423,-5.7546,0;.8714,-3.2487,0;.8618,4.2578,0;8.6742,-6.7548,0;7.7963,5.2815,0;7.8083,-6.2547,0;1.7375,-2.7488,0;1.7292,3.7601,0;.8713,-4.2487,0;-.0029,3.7555,0;6.9424,-4.7546,0;2.6036,-2.2489,0;2.5965,3.2624,0;6.0762,-6.2545,0;.0055,-2.7486,0;.8591,5.2578,0;3.9697,-1.883,0;2.9695,-3.615,0;2.9589,4.6294,0;3.9635,2.9,0;6.9289,5.7792,0;3.4696,-2.749,0;3.4612,3.7647,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;3.9064,1.258,0;5.2125,-5.2569,0;6.5129,-3.0052,0;5.1977,6.2771,0;6.5039,4.0286,0;3.909,-4.5055,0;5.2106,-2.2518,0;3.8962,5.5223,0;5.2035,3.2719,0;8.4242,-7.1878,0;8.9243,-6.3218,0;9.1072,-7.0049,0;7.5475,4.8478,0;8.0451,5.7152,0;8.23,5.0327,0;7.5582,-6.6877,0;8.0583,-5.8217,0;1.9875,-3.1818,0;1.4876,-2.3158,0;1.978,4.1938,0;1.4803,3.3264,0;1.3043,-4.4987,0;.4383,-4.4986,0;-.0015,3.2555,0;-.4366,4.0043,0;7.3755,-4.5047,0;

Duplicates CHEMBL5195730

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195730.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195730.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195730.sdf

Formula	C₃₀H₃₁N₅O₈S₂
MW	653.72
InChIKey	HPQBTABPNNOIRO-BPQRXBIRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.87
logP	6.1933
PSA	216.03
MR	169.019
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.60285
PM7_Total_Energy_ev	-7750.17876
PM7_Electronic_Energy_ev	-85443.07044
PM7_Dipole_Debye	3.03024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.846
PM7_LUMO_Energy_ev	-1.258
PM7_COSMO_Area_square_ang	521.27
PM7_COSMO_Volue_cubic_ang	736.91
PM7_Electron_Affinity_ev	1.258
PM7_Ionization_Energy_ev	8.846
PM7_Energy_Gap_ev	7.588
PM7_Global_Hardness_ev	3.794
PM7_Global_Softness_ev	0.2635740643120717
PM7_Chemical_Potential_ev	-5.052
PM7_Electronigativity_ev	5.052
PM7_Back_Donation_Energy_ev	-0.9485
PM7_Electrophilicity_ev	3.363561412756985
OPENEYE_Name	~{N}-[4-[(2-amino-2-oxo-ethyl)-[4-[(2-amino-2-oxo-ethyl)-(4-methoxyphenyl)sulfonyl-amino]-1-naphthyl]sulfamoyl]phenyl]propanamide
SMILES	c1ccc2c(c1)c(ccc2N(CC(=O)N)S(=O)(=O)c3ccc(cc3)OC)N(CC(=O)N)S(=O)(=O)c4ccc(cc4)NC(=O)CC
Canonical_SMILES	CCC(=O)Nc1ccc(cc1)S(=O)(=O)N(c1ccc(c2c1cccc2)N(S(=O)(=O)c1ccc(cc1)OC)CC(=O)N)CC(=O)N
InChI	1/C30H31N5O8S2/c1-3-30(38)33-20-8-12-22(13-9-20)44(39,40)34(18-28(31)36)26-16-17-27(25-7-5-4-6-24(25)26)35(19-29(32)37)45(41,42)23-14-10-21(43-2)11-15-23/h4-17H,3,18-19H2,1-2H3,(H2,31,36)(H2,32,37)(H,33,38)/f/h33H,31-32H2
InChI_3D	1S/C30H31N5O8S2/c1-3-30(38)33-20-8-12-22(13-9-20)44(39,40)34(18-28(31)36)26-16-17-27(25-7-5-4-6-24(25)26)35(19-29(32)37)45(41,42)23-14-10-21(43-2)11-15-23/h4-17H,3,18-19H2,1-2H3,(H2,31,36)(H2,32,37)(H,33,38)
AuxInfo	1/1/N:26,27,28,1,2,3,4,7,8,9,10,11,12,13,14,5,6,29,30,17,20,21,22,15,16,18,19,24,25,23,31,32,33,34,35,37,38,36,39,40,41,42,43,44,45/E:(8,9)(10,11)(12,13)(14,15)(39,40)(41,42)/F:m/E:m/CRV:44.6,45.6/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;;;d7;s8;d9;s10;d3;d4s15;s7d8;d5s15;d6s16;s9d10;s11d12;s13d14;;;;;;s23s26;s24;s25;s24;s25;s17s23;s18s29;s19s30;d23;d24;d25;;;;;s20s27;s21s34d39d40;s22s35d41d42;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;3.4748,.0022,0;3.4735,1.0079,0;5.2118,-4.7569,0;6.0795,-3.2545,0;5.1983,5.7771,0;6.0698,4.2769,0;4.3413,-4.2542,0;5.209,-2.7518,0;4.3291,5.2722,0;5.2007,3.7719,0;1.7371,0,0;1.7358,1.0057,0;6.0765,-4.2545,0;2.6038,-.4989,0;2.6012,1.5124,0;6.0643,5.2769,0;4.3355,-3.2491,0;4.3259,4.267,0;6.9423,-5.7546,0;.8714,-3.2487,0;.8618,4.2578,0;8.6742,-6.7548,0;7.7963,5.2815,0;7.8083,-6.2547,0;1.7375,-2.7488,0;1.7292,3.7601,0;.8713,-4.2487,0;-.0029,3.7555,0;6.9424,-4.7546,0;2.6036,-2.2489,0;2.5965,3.2624,0;6.0762,-6.2545,0;.0055,-2.7486,0;.8591,5.2578,0;3.9697,-1.883,0;2.9695,-3.615,0;2.9589,4.6294,0;3.9635,2.9,0;6.9289,5.7792,0;3.4696,-2.749,0;3.4612,3.7647,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;3.9078,-.2478,0;3.9064,1.258,0;5.2125,-5.2569,0;6.5129,-3.0052,0;5.1977,6.2771,0;6.5039,4.0286,0;3.909,-4.5055,0;5.2106,-2.2518,0;3.8962,5.5223,0;5.2035,3.2719,0;8.4242,-7.1878,0;8.9243,-6.3218,0;9.1072,-7.0049,0;7.5475,4.8478,0;8.0451,5.7152,0;8.23,5.0327,0;7.5582,-6.6877,0;8.0583,-5.8217,0;1.9875,-3.1818,0;1.4876,-2.3158,0;1.978,4.1938,0;1.4803,3.3264,0;1.3043,-4.4987,0;.4383,-4.4986,0;-.0015,3.2555,0;-.4366,4.0043,0;7.3755,-4.5047,0;
Duplicates	CHEMBL5195730
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195730.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195730.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195730.sdf