CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101466_t1 (1545)

Formula C₂₃H₂₉N₂O₆S

MW 461.55

InChIKey MFVHJWVSCJMZQA-WOARJWEWNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 14

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.91

logP 7.1441

PSA 137.67

MR 127.858

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.68105

PM7_Total_Energy_ev -5538.76113

PM7_Electronic_Energy_ev -43379.47328

PM7_Dipole_Debye 16.90375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.583

PM7_LUMO_Energy_ev 1.153

PM7_COSMO_Area_square_ang 500

PM7_COSMO_Volue_cubic_ang 545.28

PM7_Electron_Affinity_ev -1.153

PM7_Ionization_Energy_ev 5.583

PM7_Energy_Gap_ev 6.736

PM7_Global_Hardness_ev 3.368

PM7_Global_Softness_ev 0.29691211401425177

PM7_Chemical_Potential_ev -2.215

PM7_Electronigativity_ev 2.215

PM7_Back_Donation_Energy_ev -0.842

PM7_Electrophilicity_ev 0.7283588182897862

OPENEYE_Name 4-decylsulfonyl-2-[(4-nitrophenyl)carbamoyl]phenolate

SMILES c1cc(ccc1NC(=O)c2cc(ccc2[O-])S(=O)(=O)CCCCCCCCCC)N(=O)=O

Canonical_SMILES CCCCCCCCCCS(=O)(=O)c1ccc(c(c1)C(=O)Nc1ccc(cc1)N(=O)=O)O

InChI 1/C23H30N2O6S/c1-2-3-4-5-6-7-8-9-16-32(30,31)20-14-15-22(26)21(17-20)23(27)24-18-10-12-19(13-11-18)25(28)29/h10-15,17,26H,2-9,16H2,1H3,(H,24,27)/p-1/fC23H29N2O6S/h26h,24H/q-1

InChI_3D 1S/C23H30N2O6S/c1-2-3-4-5-6-7-8-9-16-32(30,31)20-14-15-22(26)21(17-20)23(27)24-18-10-12-19(13-11-18)25(28)29/h10-15,17,26H,2-9,16H2,1H3,(H,24,27)

AuxInfo 1/1/N:14,15,16,17,18,19,20,21,22,1,2,3,4,6,5,23,7,9,10,12,8,11,13,24,25,31,27,26,28,29,30,32/E:(10,11)(12,13)(28,29)(30,31)/F:m/E:m/CRV:25.5,32.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;s8;;s14;s15;s16;s17;s18;s19;s20;s21;s22;s9s13;s10;d25;d13;d25;;;s11;s12s23d29d30;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7357,-4.0013,0;.8659,-4.5052,0;-.0038,-3.0039,0;.866,-2.5,0;;0,2.0104,0;1.7314,-3.0013,0;-.0082,-4.009,0;.866,-1.5,0;-9.5265,-9.5228,0;-8.6612,-9.0216,0;-7.7959,-8.5203,0;-6.9306,-8.019,0;-6.0653,-7.5178,0;-5.2,-7.0165,0;-4.3347,-6.5153,0;-3.4694,-6.014,0;-2.6041,-5.5128,0;-1.7388,-5.0115,0;0,-1,0;0,3.0104,0;-.866,3.5104,0;1.7321,-1,0;.866,3.5104,0;-.3723,-5.3756,0;-1.3748,-3.645,0;2.5967,-2.5,0;-.8735,-4.5103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1694,-4.25,0;.8681,-5.0052,0;-.4364,-2.7532,0;-9.2759,-9.9555,0;-9.7772,-9.0902,0;-9.9592,-9.7734,0;-8.9119,-8.5889,0;-8.4106,-9.4542,0;-8.0466,-8.0877,0;-7.5453,-8.953,0;-7.1813,-7.5864,0;-6.68,-8.4517,0;-6.316,-7.0851,0;-5.8147,-7.9504,0;-5.4507,-6.5839,0;-4.9494,-7.4492,0;-4.5854,-6.0826,0;-4.0841,-6.9479,0;-3.7201,-5.5814,0;-3.2188,-6.4467,0;-2.8548,-5.0801,0;-2.3535,-5.9454,0;-1.9895,-4.5789,0;-1.4882,-5.4442,0;-.433,-1.25,0;

Duplicates CHEMBL101466_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101466_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101466_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101466_t1.sdf

Formula	C₂₃H₂₉N₂O₆S
MW	461.55
InChIKey	MFVHJWVSCJMZQA-WOARJWEWNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	14
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.91
logP	7.1441
PSA	137.67
MR	127.858
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.68105
PM7_Total_Energy_ev	-5538.76113
PM7_Electronic_Energy_ev	-43379.47328
PM7_Dipole_Debye	16.90375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.583
PM7_LUMO_Energy_ev	1.153
PM7_COSMO_Area_square_ang	500
PM7_COSMO_Volue_cubic_ang	545.28
PM7_Electron_Affinity_ev	-1.153
PM7_Ionization_Energy_ev	5.583
PM7_Energy_Gap_ev	6.736
PM7_Global_Hardness_ev	3.368
PM7_Global_Softness_ev	0.29691211401425177
PM7_Chemical_Potential_ev	-2.215
PM7_Electronigativity_ev	2.215
PM7_Back_Donation_Energy_ev	-0.842
PM7_Electrophilicity_ev	0.7283588182897862
OPENEYE_Name	4-decylsulfonyl-2-[(4-nitrophenyl)carbamoyl]phenolate
SMILES	c1cc(ccc1NC(=O)c2cc(ccc2[O-])S(=O)(=O)CCCCCCCCCC)N(=O)=O
Canonical_SMILES	CCCCCCCCCCS(=O)(=O)c1ccc(c(c1)C(=O)Nc1ccc(cc1)N(=O)=O)O
InChI	1/C23H30N2O6S/c1-2-3-4-5-6-7-8-9-16-32(30,31)20-14-15-22(26)21(17-20)23(27)24-18-10-12-19(13-11-18)25(28)29/h10-15,17,26H,2-9,16H2,1H3,(H,24,27)/p-1/fC23H29N2O6S/h26h,24H/q-1
InChI_3D	1S/C23H30N2O6S/c1-2-3-4-5-6-7-8-9-16-32(30,31)20-14-15-22(26)21(17-20)23(27)24-18-10-12-19(13-11-18)25(28)29/h10-15,17,26H,2-9,16H2,1H3,(H,24,27)
AuxInfo	1/1/N:14,15,16,17,18,19,20,21,22,1,2,3,4,6,5,23,7,9,10,12,8,11,13,24,25,31,27,26,28,29,30,32/E:(10,11)(12,13)(28,29)(30,31)/F:m/E:m/CRV:25.5,32.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;s8;;s14;s15;s16;s17;s18;s19;s20;s21;s22;s9s13;s10;d25;d13;d25;;;s11;s12s23d29d30;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7357,-4.0013,0;.8659,-4.5052,0;-.0038,-3.0039,0;.866,-2.5,0;;0,2.0104,0;1.7314,-3.0013,0;-.0082,-4.009,0;.866,-1.5,0;-9.5265,-9.5228,0;-8.6612,-9.0216,0;-7.7959,-8.5203,0;-6.9306,-8.019,0;-6.0653,-7.5178,0;-5.2,-7.0165,0;-4.3347,-6.5153,0;-3.4694,-6.014,0;-2.6041,-5.5128,0;-1.7388,-5.0115,0;0,-1,0;0,3.0104,0;-.866,3.5104,0;1.7321,-1,0;.866,3.5104,0;-.3723,-5.3756,0;-1.3748,-3.645,0;2.5967,-2.5,0;-.8735,-4.5103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1694,-4.25,0;.8681,-5.0052,0;-.4364,-2.7532,0;-9.2759,-9.9555,0;-9.7772,-9.0902,0;-9.9592,-9.7734,0;-8.9119,-8.5889,0;-8.4106,-9.4542,0;-8.0466,-8.0877,0;-7.5453,-8.953,0;-7.1813,-7.5864,0;-6.68,-8.4517,0;-6.316,-7.0851,0;-5.8147,-7.9504,0;-5.4507,-6.5839,0;-4.9494,-7.4492,0;-4.5854,-6.0826,0;-4.0841,-6.9479,0;-3.7201,-5.5814,0;-3.2188,-6.4467,0;-2.8548,-5.0801,0;-2.3535,-5.9454,0;-1.9895,-4.5789,0;-1.4882,-5.4442,0;-.433,-1.25,0;
Duplicates	CHEMBL101466_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101466_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101466_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101466_t1.sdf