CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101466_t0 (1544)

Formula C₂₃H₃₀N₂O₆S

MW 462.56

InChIKey MFVHJWVSCJMZQA-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 14

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 7.0355

PSA 141.51

MR 126.278

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.95816

PM7_Total_Energy_ev -5549.08488

PM7_Electronic_Energy_ev -43801.52287

PM7_Dipole_Debye 8.53269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.69

PM7_LUMO_Energy_ev -1.507

PM7_COSMO_Area_square_ang 501.98

PM7_COSMO_Volue_cubic_ang 547.18

PM7_Electron_Affinity_ev 1.507

PM7_Ionization_Energy_ev 9.69

PM7_Energy_Gap_ev 8.183

PM7_Global_Hardness_ev 4.0915

PM7_Global_Softness_ev 0.24440914090186974

PM7_Chemical_Potential_ev -5.5985

PM7_Electronigativity_ev 5.5985

PM7_Back_Donation_Energy_ev -1.022875

PM7_Electrophilicity_ev 3.830282567518025

OPENEYE_Name 5-decylsulfonyl-2-hydroxy-~{N}-(4-nitrophenyl)benzamide

SMILES c1cc(ccc1NC(=O)c2cc(ccc2O)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)/f/h24H

InChI_3D 1S/C23H31N2O6S/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)(H,28,29)

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:62nCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;s8;;s14;s15;s16;s17;s18;s19;s20;s21;s22;s9s13;s10;s25;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;s31;/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;2.5959,-2,0;

Duplicates CHEMBL101466_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101466_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101466_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101466_t0.sdf

Formula	C₂₃H₃₀N₂O₆S
MW	462.56
InChIKey	MFVHJWVSCJMZQA-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	14
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	7.0355
PSA	141.51
MR	126.278
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.95816
PM7_Total_Energy_ev	-5549.08488
PM7_Electronic_Energy_ev	-43801.52287
PM7_Dipole_Debye	8.53269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.69
PM7_LUMO_Energy_ev	-1.507
PM7_COSMO_Area_square_ang	501.98
PM7_COSMO_Volue_cubic_ang	547.18
PM7_Electron_Affinity_ev	1.507
PM7_Ionization_Energy_ev	9.69
PM7_Energy_Gap_ev	8.183
PM7_Global_Hardness_ev	4.0915
PM7_Global_Softness_ev	0.24440914090186974
PM7_Chemical_Potential_ev	-5.5985
PM7_Electronigativity_ev	5.5985
PM7_Back_Donation_Energy_ev	-1.022875
PM7_Electrophilicity_ev	3.830282567518025
OPENEYE_Name	5-decylsulfonyl-2-hydroxy-~{N}-(4-nitrophenyl)benzamide
SMILES	c1cc(ccc1NC(=O)c2cc(ccc2O)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)/f/h24H
InChI_3D	1S/C23H31N2O6S/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)(H,28,29)
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:62nCCCCCCCCCCCCCCCCCCCCCCCNN+O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;s8;;s14;s15;s16;s17;s18;s19;s20;s21;s22;s9s13;s10;s25;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;s31;/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;2.5959,-2,0;
Duplicates	CHEMBL101466_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101466_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101466_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101466_t0.sdf