CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104211_s0_p7 (4356)

Formula C₂₄H₂₂N₃O₂S

MW 416.52

InChIKey PTCHEYWURWFAME-BTHNOOCSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 6.8354

PSA 119.58

MR 124.619

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.48336

PM7_Total_Energy_ev -4563.40739

PM7_Electronic_Energy_ev -37601.09295

PM7_Dipole_Debye 22.57004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.581

PM7_LUMO_Energy_ev -4.786

PM7_COSMO_Area_square_ang 440.92

PM7_COSMO_Volue_cubic_ang 490.67

PM7_Electron_Affinity_ev 4.786

PM7_Ionization_Energy_ev 10.581

PM7_Energy_Gap_ev 5.795

PM7_Global_Hardness_ev 2.8975

PM7_Global_Softness_ev 0.3451251078515962

PM7_Chemical_Potential_ev -7.6835

PM7_Electronigativity_ev 7.6835

PM7_Back_Donation_Energy_ev -0.724375

PM7_Electrophilicity_ev 10.187432657463331

OPENEYE_Name [amino-[8-(5-ethylsulfanyl-3-furyl)-6-(phenylcarbamoyl)-2-naphthyl]methylene]ammonium

SMILES c1ccc(cc1)NC(=O)c2cc3ccc(cc3c(c2)c4cc(oc4)SCC)C(=[NH2+])N

Canonical_SMILES CCSc1occ(c1)c1cc(cc2c1cc(cc2)C(=[NH2])N)C(=O)Nc1ccccc1

InChI 1/C24H21N3O2S/c1-2-30-22-13-18(14-29-22)21-12-17(24(28)27-19-6-4-3-5-7-19)10-15-8-9-16(23(25)26)11-20(15)21/h3-14H,2H2,1H3,(H3,25,26)(H,27,28)/p+1/fC24H22N3O2S/h27H,25-26H2/q+1

InChI_3D 1S/C24H22N3O2S/c1-2-30-22-13-18(14-29-22)21-12-17(24(28)27-19-6-4-3-5-7-19)10-15-8-9-16(23(25)26)11-20(15)21/h3-14H,2,25-26H2,1H3,(H,27,28)

AuxInfo 1/1/N:23,24,1,2,3,6,7,4,5,8,9,10,11,12,13,17,18,16,19,14,15,20,21,22,25,26,27,28,29,30/E:(4,5)(6,7)(25,26)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;;;s4d8;s9s13;s10d14;s11d12s15;s5d9;s8d10;d6s7;d11;s17;s18;;s23;d21;s21;s19s22;d22;s12s20;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s25;s26;s26;s27;s25;/rC:1.1616,-7.6193,0;.5721,-6.8115,0;2.1565,-7.5185,0;4.615,-2.0276,0;5.0197,-1.107,0;.9817,-5.8935,0;2.5661,-6.6005,0;3.211,-3.044,0;3.4345,-.3991,0;1.6173,-2.3339,0;;1.3133,.9518,0;3.6143,-2.1258,0;3.023,-1.3123,0;2.0284,-1.417,0;1.0015,0,0;4.4294,-.2928,0;2.2086,-3.1474,0;1.9808,-5.7834,0;-.3065,.9518,0;4.8358,.6209,0;1.8011,-4.0607,0;-2.7434,-.0784,0;-2.0006,.591,0;5.8303,.7258,0;4.2478,1.4297,0;2.3882,-4.8702,0;.8065,-4.1644,0;.5008,1.5426,0;-1.2577,1.2604,0;.9578,-8.0759,0;.0748,-6.864,0;2.4495,-7.9236,0;4.9084,-2.4324,0;5.5168,-1.0539,0;.6869,-5.4896,0;3.0635,-6.5501,0;3.5055,-3.448,0;3.1412,.0058,0;1.12,-2.3856,0;-.2944,-.4041,0;1.789,1.1056,0;-3.0781,.293,0;-2.4087,-.4499,0;-3.1149,-.4132,0;-2.3353,.9624,0;-1.6658,.2196,0;6.0335,1.1826,0;3.7505,1.3773,0;4.451,1.8866,0;2.8855,-4.8183,0;6.1244,.3214,0;

Duplicates CHEMBL104211_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104211_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104211_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104211_s0_p7.sdf

Formula	C₂₄H₂₂N₃O₂S
MW	416.52
InChIKey	PTCHEYWURWFAME-BTHNOOCSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	6.8354
PSA	119.58
MR	124.619
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.48336
PM7_Total_Energy_ev	-4563.40739
PM7_Electronic_Energy_ev	-37601.09295
PM7_Dipole_Debye	22.57004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.581
PM7_LUMO_Energy_ev	-4.786
PM7_COSMO_Area_square_ang	440.92
PM7_COSMO_Volue_cubic_ang	490.67
PM7_Electron_Affinity_ev	4.786
PM7_Ionization_Energy_ev	10.581
PM7_Energy_Gap_ev	5.795
PM7_Global_Hardness_ev	2.8975
PM7_Global_Softness_ev	0.3451251078515962
PM7_Chemical_Potential_ev	-7.6835
PM7_Electronigativity_ev	7.6835
PM7_Back_Donation_Energy_ev	-0.724375
PM7_Electrophilicity_ev	10.187432657463331
OPENEYE_Name	[amino-[8-(5-ethylsulfanyl-3-furyl)-6-(phenylcarbamoyl)-2-naphthyl]methylene]ammonium
SMILES	c1ccc(cc1)NC(=O)c2cc3ccc(cc3c(c2)c4cc(oc4)SCC)C(=[NH2+])N
Canonical_SMILES	CCSc1occ(c1)c1cc(cc2c1cc(cc2)C(=[NH2])N)C(=O)Nc1ccccc1
InChI	1/C24H21N3O2S/c1-2-30-22-13-18(14-29-22)21-12-17(24(28)27-19-6-4-3-5-7-19)10-15-8-9-16(23(25)26)11-20(15)21/h3-14H,2H2,1H3,(H3,25,26)(H,27,28)/p+1/fC24H22N3O2S/h27H,25-26H2/q+1
InChI_3D	1S/C24H22N3O2S/c1-2-30-22-13-18(14-29-22)21-12-17(24(28)27-19-6-4-3-5-7-19)10-15-8-9-16(23(25)26)11-20(15)21/h3-14H,2,25-26H2,1H3,(H,27,28)
AuxInfo	1/1/N:23,24,1,2,3,6,7,4,5,8,9,10,11,12,13,17,18,16,19,14,15,20,21,22,25,26,27,28,29,30/E:(4,5)(6,7)(25,26)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;;;s4d8;s9s13;s10d14;s11d12s15;s5d9;s8d10;d6s7;d11;s17;s18;;s23;d21;s21;s19s22;d22;s12s20;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;s24;s24;s25;s26;s26;s27;s25;/rC:1.1616,-7.6193,0;.5721,-6.8115,0;2.1565,-7.5185,0;4.615,-2.0276,0;5.0197,-1.107,0;.9817,-5.8935,0;2.5661,-6.6005,0;3.211,-3.044,0;3.4345,-.3991,0;1.6173,-2.3339,0;;1.3133,.9518,0;3.6143,-2.1258,0;3.023,-1.3123,0;2.0284,-1.417,0;1.0015,0,0;4.4294,-.2928,0;2.2086,-3.1474,0;1.9808,-5.7834,0;-.3065,.9518,0;4.8358,.6209,0;1.8011,-4.0607,0;-2.7434,-.0784,0;-2.0006,.591,0;5.8303,.7258,0;4.2478,1.4297,0;2.3882,-4.8702,0;.8065,-4.1644,0;.5008,1.5426,0;-1.2577,1.2604,0;.9578,-8.0759,0;.0748,-6.864,0;2.4495,-7.9236,0;4.9084,-2.4324,0;5.5168,-1.0539,0;.6869,-5.4896,0;3.0635,-6.5501,0;3.5055,-3.448,0;3.1412,.0058,0;1.12,-2.3856,0;-.2944,-.4041,0;1.789,1.1056,0;-3.0781,.293,0;-2.4087,-.4499,0;-3.1149,-.4132,0;-2.3353,.9624,0;-1.6658,.2196,0;6.0335,1.1826,0;3.7505,1.3773,0;4.451,1.8866,0;2.8855,-4.8183,0;6.1244,.3214,0;
Duplicates	CHEMBL104211_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104211_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104211_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104211_s0_p7.sdf