CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192726_s0_p0 (2535148)

Formula C₃₀H₃₀N₆O₄S

MW 570.67

InChIKey KMNMKDDBONZAEL-AVWFFZDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.52

logP 6.8061

PSA 183.83

MR 161.821

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.65586

PM7_Total_Energy_ev -6562.92573

PM7_Electronic_Energy_ev -63353.83844

PM7_Dipole_Debye 9.71315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev -1.115

PM7_COSMO_Area_square_ang 565.77

PM7_COSMO_Volue_cubic_ang 670.08

PM7_Electron_Affinity_ev 1.115

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -5.058

PM7_Electronigativity_ev 5.058

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 3.2441496322597008

OPENEYE_Name ~{N}-[4-[benzylsulfonyl(methyl)amino]-3-[(4-carbamimidoylphenyl)methoxy]phenyl]-3-carbamimidoyl-benzamide

SMILES c1ccc(cc1)CS(=O)(=O)N(c2ccc(cc2OCc3ccc(cc3)C(=N)N)NC(=O)c4cccc(c4)C(=N)N)C

Canonical_SMILES O=C(c1cccc(c1)C(=N)N)Nc1ccc(c(c1)OCc1ccc(cc1)C(=N)N)N(S(=O)(=O)Cc1ccccc1)C

InChI 1/C30H30N6O4S/c1-36(41(38,39)19-21-6-3-2-4-7-21)26-15-14-25(35-30(37)24-9-5-8-23(16-24)29(33)34)17-27(26)40-18-20-10-12-22(13-11-20)28(31)32/h2-17H,18-19H2,1H3,(H3,31,32)(H3,33,34)(H,35,37)/f/h31,33,35H,32,34H2

InChI_3D 1S/C30H30N6O4S/c1-36(41(38,39)19-21-6-3-2-4-7-21)26-15-14-25(35-30(37)24-9-5-8-23(16-24)29(33)34)17-27(26)40-18-20-10-12-22(13-11-20)28(31)32/h2-17H,18-19H2,1H3,(H3,31,32)(H3,33,34)(H,35,37)

AuxInfo 1/1/N:28,1,2,3,4,9,10,5,6,11,12,7,8,13,14,15,16,29,30,20,21,17,18,19,22,23,24,25,26,27,31,33,32,34,35,36,37,38,39,40,41/E:(3,4)(6,7)(10,11)(12,13)(31,32)(33,34)(38,39)/F:m/E:(3,4)(6,7)(10,11)(12,13)(38,39)/CRV:41.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;;;s2;d3;d7;s8;;d13;;;s7d8;s5d15;d6s15;s11d12;d9s10;s13d16;s14;s16d23;s17;s18;s19;;s20;s21;w25;w26;s25;s26;s22s27;s23s28;d27;;;s24s29;s30s36d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s34;s34;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;6.7413,8.8701,0;6.7428,9.8701,0;5.8686,8.3713,0;-.2091,10.9085,0;1.5259,10.9034,0;-.8675,1.5027,0;.8675,1.5027,0;-.2121,9.9033,0;1.5229,9.8982,0;3.2507,5.8802,0;2.3846,5.3802,0;5.0077,9.8777,0;2.3875,7.3854,0;.6599,11.4035,0;5.8804,10.3764,0;4.9974,8.8726,0;.6539,9.3931,0;0,2.0104,0;3.2565,6.8802,0;1.5155,5.8854,0;1.5126,6.8905,0;.6628,12.4035,0;5.8863,11.3764,0;4.1291,8.3764,0;-.866,5.5104,0;.651,8.3931,0;0,3.0104,0;-.2017,12.906,0;5.0232,11.8815,0;1.5303,12.9009,0;6.7552,11.8713,0;4.1247,7.3764,0;0,5.0104,0;3.2653,8.8802,0;1,4.0104,0;-1,4.0104,0;.648,7.3931,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;7.1736,8.6188,0;7.1769,10.1182,0;5.8679,7.8713,0;-.641,11.1604,0;1.9593,11.1528,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.6465,9.6559,0;1.9559,9.6482,0;3.6829,5.6289,0;2.3838,4.8802,0;4.5765,10.1308,0;2.3904,7.8854,0;-.616,5.9434,0;-1.299,5.7604,0;-1.116,5.0774,0;.151,8.3946,0;1.151,8.3916,0;.5,3.0104,0;-.5,3.0104,0;-.2003,13.406,0;5.0261,12.3815,0;1.9626,12.6496,0;1.5318,13.4009,0;7.1868,11.6188,0;6.7582,12.3713,0;4.5566,7.1245,0;

Duplicates CHEMBL5192726_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192726_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192726_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192726_s0_p0.sdf

Formula	C₃₀H₃₀N₆O₄S
MW	570.67
InChIKey	KMNMKDDBONZAEL-AVWFFZDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.52
logP	6.8061
PSA	183.83
MR	161.821
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.65586
PM7_Total_Energy_ev	-6562.92573
PM7_Electronic_Energy_ev	-63353.83844
PM7_Dipole_Debye	9.71315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	-1.115
PM7_COSMO_Area_square_ang	565.77
PM7_COSMO_Volue_cubic_ang	670.08
PM7_Electron_Affinity_ev	1.115
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-5.058
PM7_Electronigativity_ev	5.058
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	3.2441496322597008
OPENEYE_Name	~{N}-[4-[benzylsulfonyl(methyl)amino]-3-[(4-carbamimidoylphenyl)methoxy]phenyl]-3-carbamimidoyl-benzamide
SMILES	c1ccc(cc1)CS(=O)(=O)N(c2ccc(cc2OCc3ccc(cc3)C(=N)N)NC(=O)c4cccc(c4)C(=N)N)C
Canonical_SMILES	O=C(c1cccc(c1)C(=N)N)Nc1ccc(c(c1)OCc1ccc(cc1)C(=N)N)N(S(=O)(=O)Cc1ccccc1)C
InChI	1/C30H30N6O4S/c1-36(41(38,39)19-21-6-3-2-4-7-21)26-15-14-25(35-30(37)24-9-5-8-23(16-24)29(33)34)17-27(26)40-18-20-10-12-22(13-11-20)28(31)32/h2-17H,18-19H2,1H3,(H3,31,32)(H3,33,34)(H,35,37)/f/h31,33,35H,32,34H2
InChI_3D	1S/C30H30N6O4S/c1-36(41(38,39)19-21-6-3-2-4-7-21)26-15-14-25(35-30(37)24-9-5-8-23(16-24)29(33)34)17-27(26)40-18-20-10-12-22(13-11-20)28(31)32/h2-17H,18-19H2,1H3,(H3,31,32)(H3,33,34)(H,35,37)
AuxInfo	1/1/N:28,1,2,3,4,9,10,5,6,11,12,7,8,13,14,15,16,29,30,20,21,17,18,19,22,23,24,25,26,27,31,33,32,34,35,36,37,38,39,40,41/E:(3,4)(6,7)(10,11)(12,13)(31,32)(33,34)(38,39)/F:m/E:(3,4)(6,7)(10,11)(12,13)(38,39)/CRV:41.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;;;s2;d3;d7;s8;;d13;;;s7d8;s5d15;d6s15;s11d12;d9s10;s13d16;s14;s16d23;s17;s18;s19;;s20;s21;w25;w26;s25;s26;s22s27;s23s28;d27;;;s24s29;s30s36d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s34;s34;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;6.7413,8.8701,0;6.7428,9.8701,0;5.8686,8.3713,0;-.2091,10.9085,0;1.5259,10.9034,0;-.8675,1.5027,0;.8675,1.5027,0;-.2121,9.9033,0;1.5229,9.8982,0;3.2507,5.8802,0;2.3846,5.3802,0;5.0077,9.8777,0;2.3875,7.3854,0;.6599,11.4035,0;5.8804,10.3764,0;4.9974,8.8726,0;.6539,9.3931,0;0,2.0104,0;3.2565,6.8802,0;1.5155,5.8854,0;1.5126,6.8905,0;.6628,12.4035,0;5.8863,11.3764,0;4.1291,8.3764,0;-.866,5.5104,0;.651,8.3931,0;0,3.0104,0;-.2017,12.906,0;5.0232,11.8815,0;1.5303,12.9009,0;6.7552,11.8713,0;4.1247,7.3764,0;0,5.0104,0;3.2653,8.8802,0;1,4.0104,0;-1,4.0104,0;.648,7.3931,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;7.1736,8.6188,0;7.1769,10.1182,0;5.8679,7.8713,0;-.641,11.1604,0;1.9593,11.1528,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.6465,9.6559,0;1.9559,9.6482,0;3.6829,5.6289,0;2.3838,4.8802,0;4.5765,10.1308,0;2.3904,7.8854,0;-.616,5.9434,0;-1.299,5.7604,0;-1.116,5.0774,0;.151,8.3946,0;1.151,8.3916,0;.5,3.0104,0;-.5,3.0104,0;-.2003,13.406,0;5.0261,12.3815,0;1.9626,12.6496,0;1.5318,13.4009,0;7.1868,11.6188,0;6.7582,12.3713,0;4.5566,7.1245,0;
Duplicates	CHEMBL5192726_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192726_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192726_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192726_s0_p0.sdf