CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189359_p0_t1 (2531424)

Formula C₃₄H₃₅N₄O₉S

MW 675.73

InChIKey TVTSRIMBJABLDP-RSDWBZEKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 83

Number_Heavy_Atoms 48

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 13

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.1

logP 5.2563

PSA 167.43

MR 183.696

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.84125

PM7_Total_Energy_ev -8215.28134

PM7_Electronic_Energy_ev -93597.8573

PM7_Dipole_Debye 14.66746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.306

PM7_LUMO_Energy_ev -3.689

PM7_COSMO_Area_square_ang 545.55

PM7_COSMO_Volue_cubic_ang 789.7

PM7_Electron_Affinity_ev 3.689

PM7_Ionization_Energy_ev 11.306

PM7_Energy_Gap_ev 7.617

PM7_Global_Hardness_ev 3.8085

PM7_Global_Softness_ev 0.2625705658395694

PM7_Chemical_Potential_ev -7.4975

PM7_Electronigativity_ev 7.4975

PM7_Back_Donation_Energy_ev -0.952125

PM7_Electrophilicity_ev 7.379874786661415

OPENEYE_Name 7-[2-[[4-(benzenesulfonyl)-5-oxo-1-oxa-2,5$l^{5}-diazacyclopenta-2,4-dien-3-yl]oxy]ethoxy]-3-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxo-propyl]-4-methyl-chromen-2-one

SMILES c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)CCc3c(c4ccc(cc4oc3=O)OCCOc5c(n(=O)on5)S(=O)(=O)c6ccccc6)C

Canonical_SMILES O=C(N1CC[NH+](CC1)Cc1ccccc1)CCc1c(=O)oc2c(c1C)ccc(c2)OCCOc1non(=O)c1S(=O)(=O)c1ccccc1

InChI 1/C34H34N4O9S/c1-24-28-13-12-26(44-20-21-45-32-33(38(41)47-35-32)48(42,43)27-10-6-3-7-11-27)22-30(28)46-34(40)29(24)14-15-31(39)37-18-16-36(17-19-37)23-25-8-4-2-5-9-25/h2-13,22H,14-21,23H2,1H3/p+1/fC34H35N4O9S/h36H/q+1

InChI_3D 1S/C34H34N4O9S/c1-24-28-13-12-26(44-20-21-45-32-33(38(41)47-35-32)48(42,43)27-10-6-3-7-11-27)22-30(28)46-34(40)29(24)14-15-31(39)37-18-16-36(17-19-37)23-25-8-4-2-5-9-25/h2-13,22H,14-21,23H2,1H3/p+1

AuxInfo 1/1/N:29,1,2,3,4,5,6,8,9,11,12,10,7,31,32,27,28,25,26,33,34,13,30,19,15,17,18,14,20,16,24,21,22,23,35,38,37,36,40,39,41,42,43,46,47,44,45,48/E:(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)(42,43)/F:m/E:m/CRV:38.5,48.6/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;d7;s5;d6;;s7;d8s9;s13d14;s10d13;d11s12;s14;d19;;s21;s20;;;;s25;s26;s19;s15;s20;s24s31;;s33;d21;d22;s24s25s26;s27s28s30;d23;d24;d36;;;s16s23;s35s36;s17s33;s21s34;s18s22d42d43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s38;/rC:-2.1995,5.1534,0;-11.2618,.8656,0;-1.2156,5.3318,0;-2.5425,4.214,0;-10.3115,.5541,0;-12.0106,.2028,0;-4.3374,-2.4964,0;-.5679,4.563,0;-1.8949,3.4452,0;-5.2068,-2.9919,0;-10.108,-.4303,0;-11.8071,-.7816,0;-4.3428,-4.508,0;-3.4708,-2.9953,0;-.9043,3.6158,0;-3.4721,-4.0022,0;-5.2095,-3.9976,0;-10.8547,-1.1031,0;-2.6028,-2.4957,0;-1.7307,-2.9976,0;-9.5367,-3.473,0;-10.4498,-3.0617,0;-1.7321,-4.0046,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.6029,-1.4957,0;-.2601,2.851,0;-.8647,-2.4976,0;.0014,-1.9976,0;-6.9415,-3.9878,0;-7.8047,-3.4829,0;-9.6481,-4.4667,0;-11.125,-3.8015,0;.8674,-.4976,0;.8674,1.5126,0;-.8662,-4.5049,0;1.7334,-1.9976,0;-12.1189,-3.6912,0;-9.673,-1.88,0;-11.6316,-2.2849,0;-2.6056,-4.5098,0;-10.6269,-4.6738,0;-6.0783,-4.4927,0;-8.6678,-2.978,0;-10.6523,-2.0824,0;-2.5217,5.5358,0;-11.363,1.3553,0;-1.0461,5.8022,0;-3.0349,4.1269,0;-9.9386,.8871,0;-12.485,.3606,0;-4.3364,-1.9964,0;-.076,4.6522,0;-2.0664,2.9755,0;-5.6388,-2.7401,0;-9.6329,-.5861,0;-12.1815,-1.113,0;-4.3443,-5.008,0;-.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;-2.1029,-1.4956,0;-3.1029,-1.4957,0;-2.603,-.9957,0;.1223,3.1731,0;-.6425,2.5289,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;.2514,-2.4306,0;-.2486,-1.5646,0;-7.1939,-4.4194,0;-6.689,-3.5562,0;-7.5522,-3.0513,0;-8.0571,-3.9145,0;1.1895,1.895,0;

Duplicates CHEMBL5189359_p0_t1;CHEMBL5189359_p7_t0;CHEMBL5189359_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189359_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189359_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189359_p0_t1.sdf

Formula	C₃₄H₃₅N₄O₉S
MW	675.73
InChIKey	TVTSRIMBJABLDP-RSDWBZEKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	83
Number_Heavy_Atoms	48
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	13
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.1
logP	5.2563
PSA	167.43
MR	183.696
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.84125
PM7_Total_Energy_ev	-8215.28134
PM7_Electronic_Energy_ev	-93597.8573
PM7_Dipole_Debye	14.66746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.306
PM7_LUMO_Energy_ev	-3.689
PM7_COSMO_Area_square_ang	545.55
PM7_COSMO_Volue_cubic_ang	789.7
PM7_Electron_Affinity_ev	3.689
PM7_Ionization_Energy_ev	11.306
PM7_Energy_Gap_ev	7.617
PM7_Global_Hardness_ev	3.8085
PM7_Global_Softness_ev	0.2625705658395694
PM7_Chemical_Potential_ev	-7.4975
PM7_Electronigativity_ev	7.4975
PM7_Back_Donation_Energy_ev	-0.952125
PM7_Electrophilicity_ev	7.379874786661415
OPENEYE_Name	7-[2-[[4-(benzenesulfonyl)-5-oxo-1-oxa-2,5$l^{5}-diazacyclopenta-2,4-dien-3-yl]oxy]ethoxy]-3-[3-(4-benzylpiperazin-4-ium-1-yl)-3-oxo-propyl]-4-methyl-chromen-2-one
SMILES	c1ccc(cc1)C[NH+]2CCN(CC2)C(=O)CCc3c(c4ccc(cc4oc3=O)OCCOc5c(n(=O)on5)S(=O)(=O)c6ccccc6)C
Canonical_SMILES	O=C(N1CC[NH+](CC1)Cc1ccccc1)CCc1c(=O)oc2c(c1C)ccc(c2)OCCOc1non(=O)c1S(=O)(=O)c1ccccc1
InChI	1/C34H34N4O9S/c1-24-28-13-12-26(44-20-21-45-32-33(38(41)47-35-32)48(42,43)27-10-6-3-7-11-27)22-30(28)46-34(40)29(24)14-15-31(39)37-18-16-36(17-19-37)23-25-8-4-2-5-9-25/h2-13,22H,14-21,23H2,1H3/p+1/fC34H35N4O9S/h36H/q+1
InChI_3D	1S/C34H34N4O9S/c1-24-28-13-12-26(44-20-21-45-32-33(38(41)47-35-32)48(42,43)27-10-6-3-7-11-27)22-30(28)46-34(40)29(24)14-15-31(39)37-18-16-36(17-19-37)23-25-8-4-2-5-9-25/h2-13,22H,14-21,23H2,1H3/p+1
AuxInfo	1/1/N:29,1,2,3,4,5,6,8,9,11,12,10,7,31,32,27,28,25,26,33,34,13,30,19,15,17,18,14,20,16,24,21,22,23,35,38,37,36,40,39,41,42,43,46,47,44,45,48/E:(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)(42,43)/F:m/E:m/CRV:38.5,48.6/rA:83nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;d7;s5;d6;;s7;d8s9;s13d14;s10d13;d11s12;s14;d19;;s21;s20;;;;s25;s26;s19;s15;s20;s24s31;;s33;d21;d22;s24s25s26;s27s28s30;d23;d24;d36;;;s16s23;s35s36;s17s33;s21s34;s18s22d42d43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s38;/rC:-2.1995,5.1534,0;-11.2618,.8656,0;-1.2156,5.3318,0;-2.5425,4.214,0;-10.3115,.5541,0;-12.0106,.2028,0;-4.3374,-2.4964,0;-.5679,4.563,0;-1.8949,3.4452,0;-5.2068,-2.9919,0;-10.108,-.4303,0;-11.8071,-.7816,0;-4.3428,-4.508,0;-3.4708,-2.9953,0;-.9043,3.6158,0;-3.4721,-4.0022,0;-5.2095,-3.9976,0;-10.8547,-1.1031,0;-2.6028,-2.4957,0;-1.7307,-2.9976,0;-9.5367,-3.473,0;-10.4498,-3.0617,0;-1.7321,-4.0046,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.6029,-1.4957,0;-.2601,2.851,0;-.8647,-2.4976,0;.0014,-1.9976,0;-6.9415,-3.9878,0;-7.8047,-3.4829,0;-9.6481,-4.4667,0;-11.125,-3.8015,0;.8674,-.4976,0;.8674,1.5126,0;-.8662,-4.5049,0;1.7334,-1.9976,0;-12.1189,-3.6912,0;-9.673,-1.88,0;-11.6316,-2.2849,0;-2.6056,-4.5098,0;-10.6269,-4.6738,0;-6.0783,-4.4927,0;-8.6678,-2.978,0;-10.6523,-2.0824,0;-2.5217,5.5358,0;-11.363,1.3553,0;-1.0461,5.8022,0;-3.0349,4.1269,0;-9.9386,.8871,0;-12.485,.3606,0;-4.3364,-1.9964,0;-.076,4.6522,0;-2.0664,2.9755,0;-5.6388,-2.7401,0;-9.6329,-.5861,0;-12.1815,-1.113,0;-4.3443,-5.008,0;-.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;-2.1029,-1.4956,0;-3.1029,-1.4957,0;-2.603,-.9957,0;.1223,3.1731,0;-.6425,2.5289,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;.2514,-2.4306,0;-.2486,-1.5646,0;-7.1939,-4.4194,0;-6.689,-3.5562,0;-7.5522,-3.0513,0;-8.0571,-3.9145,0;1.1895,1.895,0;
Duplicates	CHEMBL5189359_p0_t1;CHEMBL5189359_p7_t0;CHEMBL5189359_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189359_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189359_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189359_p0_t1.sdf