CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107097_m2_s0_p7 (7542)

Formula C₂₄H₂₆N₄O₄S

MW 466.55

InChIKey GJQZACIVHMEBMF-UUPQFAAPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 5.6042

PSA 161.12

MR 129.986

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.46409

PM7_Total_Energy_ev -5400.13381

PM7_Electronic_Energy_ev -53023.47942

PM7_Dipole_Debye 7.44136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.051

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 391.67

PM7_COSMO_Volue_cubic_ang 537.46

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 8.051

PM7_Energy_Gap_ev 7.467

PM7_Global_Hardness_ev 3.7335

PM7_Global_Softness_ev 0.26784518548279096

PM7_Chemical_Potential_ev -4.3175

PM7_Electronigativity_ev 4.3175

PM7_Back_Donation_Energy_ev -0.933375

PM7_Electrophilicity_ev 2.4964251037900094

OPENEYE_Name 2-[3-[amino(azaniumylidene)methyl]-~{N}-[3-[4-(2-sulfamoylphenyl)phenyl]propyl]anilino]acetate

SMILES c1ccc(c(c1)c2ccc(cc2)CCCN(c3cccc(c3)C(=[NH2+])N)CC(=O)[O-])S(=O)(=O)N

Canonical_SMILES OC(=O)CN(c1cccc(c1)C(=[NH2])N)CCCc1ccc(cc1)c1ccccc1S(=O)(=O)N

InChI 1/C24H26N4O4S/c25-24(26)19-6-3-7-20(15-19)28(16-23(29)30)14-4-5-17-10-12-18(13-11-17)21-8-1-2-9-22(21)33(27,31)32/h1-3,6-13,15H,4-5,14,16H2,(H3,25,26)(H,29,30)(H2,27,31,32)/f/h25-27H2

InChI_3D 1S/C24H27N4O4S/c25-24(26)19-6-3-7-20(15-19)28(16-23(29)30)14-4-5-17-10-12-18(13-11-17)21-8-1-2-9-22(21)33(27,31)32/h1-3,6-13,15H,4-5,14,16,25-26H2,(H,29,30)(H2,27,31,32)

AuxInfo 1/1/N:1,2,3,23,21,7,10,4,11,8,9,5,6,24,12,22,16,13,15,17,14,18,20,19,25,26,27,28,29,32,30,31,33/E:(10,11)(12,13)(25,26)(29,30)(31,32)/F:m/E:m/CRV:33.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;d5;s6;s3;s2;;s5d6;d4s13;s7d12;s8d9;d10s12;d11s14;s15;;s16;s20;s21;s23;d19;s19;;s17s22s24;d20;;;s20;s18s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s25;/rC:;-.8675,.4975,0;8.4745,7.8734,0;.8675,.4975,0;2.3857,3.3733,0;3.2487,1.8681,0;7.6085,8.3734,0;3.2577,3.8733,0;4.1207,2.3682,0;8.4716,6.8682,0;-.8675,1.5027,0;6.7366,6.8733,0;2.3856,2.3732,0;.8675,1.5027,0;6.7395,7.8785,0;4.1296,3.3733,0;7.6026,6.3631,0;0,2.0104,0;5.8757,8.3823,0;9.3287,4.3579,0;4.9971,3.8707,0;8.4642,4.8605,0;5.8646,4.3682,0;6.7321,4.8656,0;5.8801,9.3823,0;5.0075,7.8861,0;0,4.0104,0;7.5996,5.3631,0;9.3258,3.358,0;-1,3.0104,0;1,3.0104,0;10.1962,4.8554,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;8.9079,8.1227,0;1.3001,.2469,0;1.953,3.6239,0;3.2465,1.3682,0;7.61,8.8734,0;3.2577,4.3733,0;4.5523,2.1156,0;8.9046,6.6182,0;-1.3012,1.7514,0;6.3021,6.6259,0;5.2459,3.437,0;4.7484,4.3045,0;8.2129,4.4282,0;8.7154,5.2928,0;5.6159,4.8019,0;6.1134,3.9344,0;6.4834,5.2994,0;6.9808,4.4319,0;5.4482,9.6342,0;5.0053,7.3861,0;4.5756,8.138,0;-.433,4.2604,0;.433,4.2604,0;6.3142,9.6304,0;

Duplicates CHEMBL107097_m2_s0_p7;CHEMBL1179969_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107097_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107097_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107097_m2_s0_p7.sdf

Formula	C₂₄H₂₆N₄O₄S
MW	466.55
InChIKey	GJQZACIVHMEBMF-UUPQFAAPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	5.6042
PSA	161.12
MR	129.986
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.46409
PM7_Total_Energy_ev	-5400.13381
PM7_Electronic_Energy_ev	-53023.47942
PM7_Dipole_Debye	7.44136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.051
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	391.67
PM7_COSMO_Volue_cubic_ang	537.46
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	8.051
PM7_Energy_Gap_ev	7.467
PM7_Global_Hardness_ev	3.7335
PM7_Global_Softness_ev	0.26784518548279096
PM7_Chemical_Potential_ev	-4.3175
PM7_Electronigativity_ev	4.3175
PM7_Back_Donation_Energy_ev	-0.933375
PM7_Electrophilicity_ev	2.4964251037900094
OPENEYE_Name	2-[3-[amino(azaniumylidene)methyl]-~{N}-[3-[4-(2-sulfamoylphenyl)phenyl]propyl]anilino]acetate
SMILES	c1ccc(c(c1)c2ccc(cc2)CCCN(c3cccc(c3)C(=[NH2+])N)CC(=O)[O-])S(=O)(=O)N
Canonical_SMILES	OC(=O)CN(c1cccc(c1)C(=[NH2])N)CCCc1ccc(cc1)c1ccccc1S(=O)(=O)N
InChI	1/C24H26N4O4S/c25-24(26)19-6-3-7-20(15-19)28(16-23(29)30)14-4-5-17-10-12-18(13-11-17)21-8-1-2-9-22(21)33(27,31)32/h1-3,6-13,15H,4-5,14,16H2,(H3,25,26)(H,29,30)(H2,27,31,32)/f/h25-27H2
InChI_3D	1S/C24H27N4O4S/c25-24(26)19-6-3-7-20(15-19)28(16-23(29)30)14-4-5-17-10-12-18(13-11-17)21-8-1-2-9-22(21)33(27,31)32/h1-3,6-13,15H,4-5,14,16,25-26H2,(H,29,30)(H2,27,31,32)
AuxInfo	1/1/N:1,2,3,23,21,7,10,4,11,8,9,5,6,24,12,22,16,13,15,17,14,18,20,19,25,26,27,28,29,32,30,31,33/E:(10,11)(12,13)(25,26)(29,30)(31,32)/F:m/E:m/CRV:33.6/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;d3;d5;s6;s3;s2;;s5d6;d4s13;s7d12;s8d9;d10s12;d11s14;s15;;s16;s20;s21;s23;d19;s19;;s17s22s24;d20;;;s20;s18s27d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s26;s27;s27;s25;/rC:;-.8675,.4975,0;8.4745,7.8734,0;.8675,.4975,0;2.3857,3.3733,0;3.2487,1.8681,0;7.6085,8.3734,0;3.2577,3.8733,0;4.1207,2.3682,0;8.4716,6.8682,0;-.8675,1.5027,0;6.7366,6.8733,0;2.3856,2.3732,0;.8675,1.5027,0;6.7395,7.8785,0;4.1296,3.3733,0;7.6026,6.3631,0;0,2.0104,0;5.8757,8.3823,0;9.3287,4.3579,0;4.9971,3.8707,0;8.4642,4.8605,0;5.8646,4.3682,0;6.7321,4.8656,0;5.8801,9.3823,0;5.0075,7.8861,0;0,4.0104,0;7.5996,5.3631,0;9.3258,3.358,0;-1,3.0104,0;1,3.0104,0;10.1962,4.8554,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;8.9079,8.1227,0;1.3001,.2469,0;1.953,3.6239,0;3.2465,1.3682,0;7.61,8.8734,0;3.2577,4.3733,0;4.5523,2.1156,0;8.9046,6.6182,0;-1.3012,1.7514,0;6.3021,6.6259,0;5.2459,3.437,0;4.7484,4.3045,0;8.2129,4.4282,0;8.7154,5.2928,0;5.6159,4.8019,0;6.1134,3.9344,0;6.4834,5.2994,0;6.9808,4.4319,0;5.4482,9.6342,0;5.0053,7.3861,0;4.5756,8.138,0;-.433,4.2604,0;.433,4.2604,0;6.3142,9.6304,0;
Duplicates	CHEMBL107097_m2_s0_p7;CHEMBL1179969_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107097_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107097_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107097_m2_s0_p7.sdf