CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104211_s0_p0 (4355)

Formula C₂₄H₂₁N₃O₂S

MW 415.51

InChIKey PTCHEYWURWFAME-DIRLUKLVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 6.6212

PSA 117.41

MR 123.656

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.81584

PM7_Total_Energy_ev -4555.74526

PM7_Electronic_Energy_ev -37205.49201

PM7_Dipole_Debye 2.29446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.459

PM7_LUMO_Energy_ev -1.386

PM7_COSMO_Area_square_ang 438.61

PM7_COSMO_Volue_cubic_ang 487.24

PM7_Electron_Affinity_ev 1.386

PM7_Ionization_Energy_ev 8.459

PM7_Energy_Gap_ev 7.073

PM7_Global_Hardness_ev 3.5365

PM7_Global_Softness_ev 0.28276544606249115

PM7_Chemical_Potential_ev -4.9225

PM7_Electronigativity_ev 4.9225

PM7_Back_Donation_Energy_ev -0.884125

PM7_Electrophilicity_ev 3.4258456454121307

OPENEYE_Name 6-carbamimidoyl-4-(5-ethylsulfanyl-3-furyl)-~{N}-phenyl-naphthalene-2-carboxamide

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

Canonical_SMILES CCSc1occ(c1)c1cc(cc2c1cc(cc2)C(=N)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)/f/h25,27H,26H2

InChI_3D 1S/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)

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:(4,5)(6,7)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;;;s4d8;s9s13;s10d14;s11d12s15;s5d9;s8d10;d6s7;d11;s17;s18;;s23;w21;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;/rC:7.7522,-1.9168,0;7.1681,-1.1051,0;7.3467,-2.8309,0;1.3633,-3.4578,0;.3625,-3.5558,0;6.1682,-1.2086,0;6.3468,-2.9344,0;2.7663,-2.44,0;.1832,-1.8291,0;2.5876,-.7045,0;;1.3133,.9518,0;1.7682,-2.5374,0;1.1792,-1.7222,0;1.5883,-.8097,0;1.0015,0,0;-.2275,-2.7414,0;3.1766,-1.5197,0;5.7525,-2.1237,0;-.3065,.9518,0;-1.2223,-2.8432,0;4.1713,-1.4167,0;-2.7434,-.0784,0;-2.0006,.591,0;-1.8079,-2.0326,0;-1.6316,-3.7556,0;4.7578,-2.2267,0;4.5795,-.5038,0;.5008,1.5426,0;-1.2577,1.2604,0;8.2496,-1.8653,0;7.3728,-.6489,0;7.6405,-3.2354,0;1.6566,-3.8627,0;.1572,-4.0117,0;5.8762,-.8027,0;6.1441,-3.3914,0;3.0585,-2.8457,0;-.1103,-1.4243,0;2.7916,-.248,0;-.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;-2.3053,-2.0835,0;-1.3388,-4.161,0;-2.129,-3.8065,0;4.5537,-2.6831,0;

Duplicates CHEMBL104211_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104211_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104211_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104211_s0_p0.sdf

Formula	C₂₄H₂₁N₃O₂S
MW	415.51
InChIKey	PTCHEYWURWFAME-DIRLUKLVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	6.6212
PSA	117.41
MR	123.656
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.81584
PM7_Total_Energy_ev	-4555.74526
PM7_Electronic_Energy_ev	-37205.49201
PM7_Dipole_Debye	2.29446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.459
PM7_LUMO_Energy_ev	-1.386
PM7_COSMO_Area_square_ang	438.61
PM7_COSMO_Volue_cubic_ang	487.24
PM7_Electron_Affinity_ev	1.386
PM7_Ionization_Energy_ev	8.459
PM7_Energy_Gap_ev	7.073
PM7_Global_Hardness_ev	3.5365
PM7_Global_Softness_ev	0.28276544606249115
PM7_Chemical_Potential_ev	-4.9225
PM7_Electronigativity_ev	4.9225
PM7_Back_Donation_Energy_ev	-0.884125
PM7_Electrophilicity_ev	3.4258456454121307
OPENEYE_Name	6-carbamimidoyl-4-(5-ethylsulfanyl-3-furyl)-~{N}-phenyl-naphthalene-2-carboxamide
SMILES	c1ccc(cc1)NC(=O)c2cc3ccc(cc3c(c2)c4cc(oc4)SCC)C(=N)N
Canonical_SMILES	CCSc1occ(c1)c1cc(cc2c1cc(cc2)C(=N)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)/f/h25,27H,26H2
InChI_3D	1S/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)
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:(4,5)(6,7)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;;;s4d8;s9s13;s10d14;s11d12s15;s5d9;s8d10;d6s7;d11;s17;s18;;s23;w21;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;/rC:7.7522,-1.9168,0;7.1681,-1.1051,0;7.3467,-2.8309,0;1.3633,-3.4578,0;.3625,-3.5558,0;6.1682,-1.2086,0;6.3468,-2.9344,0;2.7663,-2.44,0;.1832,-1.8291,0;2.5876,-.7045,0;;1.3133,.9518,0;1.7682,-2.5374,0;1.1792,-1.7222,0;1.5883,-.8097,0;1.0015,0,0;-.2275,-2.7414,0;3.1766,-1.5197,0;5.7525,-2.1237,0;-.3065,.9518,0;-1.2223,-2.8432,0;4.1713,-1.4167,0;-2.7434,-.0784,0;-2.0006,.591,0;-1.8079,-2.0326,0;-1.6316,-3.7556,0;4.7578,-2.2267,0;4.5795,-.5038,0;.5008,1.5426,0;-1.2577,1.2604,0;8.2496,-1.8653,0;7.3728,-.6489,0;7.6405,-3.2354,0;1.6566,-3.8627,0;.1572,-4.0117,0;5.8762,-.8027,0;6.1441,-3.3914,0;3.0585,-2.8457,0;-.1103,-1.4243,0;2.7916,-.248,0;-.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;-2.3053,-2.0835,0;-1.3388,-4.161,0;-2.129,-3.8065,0;4.5537,-2.6831,0;
Duplicates	CHEMBL104211_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104211_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104211_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104211_s0_p0.sdf