CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195482_p7 (2538206)

Formula C₂₀H₂₄N₃OS

MW 354.49

InChIKey ZMXSBHQMBIJZCD-FCNRGQKYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.2775

PSA 89.91

MR 104.404

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.05862

PM7_Total_Energy_ev -3804.44638

PM7_Electronic_Energy_ev -30685.40926

PM7_Dipole_Debye 22.25224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.466

PM7_LUMO_Energy_ev -3.879

PM7_COSMO_Area_square_ang 385.56

PM7_COSMO_Volue_cubic_ang 445.83

PM7_Electron_Affinity_ev 3.879

PM7_Ionization_Energy_ev 10.466

PM7_Energy_Gap_ev 6.587

PM7_Global_Hardness_ev 3.2935

PM7_Global_Softness_ev 0.3036283588887202

PM7_Chemical_Potential_ev -7.1725

PM7_Electronigativity_ev 7.1725

PM7_Back_Donation_Energy_ev -0.823375

PM7_Electrophilicity_ev 7.810043456808866

OPENEYE_Name [4-[[[2,5-dimethyl-1-(2-thienylmethyl)pyrrole-3-carbonyl]amino]methyl]phenyl]methylammonium

SMILES c1cc(sc1)Cn2c(cc(c2C)C(=O)NCc3ccc(cc3)C[NH3+])C

Canonical_SMILES [NH3+]Cc1ccc(cc1)CNC(=O)c1cc(n(c1C)Cc1cccs1)C

InChI 1/C20H23N3OS/c1-14-10-19(15(2)23(14)13-18-4-3-9-25-18)20(24)22-12-17-7-5-16(11-21)6-8-17/h3-10H,11-13,21H2,1-2H3,(H,22,24)/p+1/fC20H24N3OS/h21-22H/q+1

InChI_3D 1S/C20H23N3OS/c1-14-10-19(15(2)23(14)13-18-4-3-9-25-18)20(24)22-12-17-7-5-16(11-21)6-8-17/h3-10H,11-13,21H2,1-2H3,(H,22,24)/p+1

AuxInfo 1/1/N:16,17,1,6,2,3,4,5,8,7,18,19,20,12,13,10,11,14,9,15,22,23,21,24,25/E:(5,6)(7,8)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNN+NOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;d1;s7;s2d3;s4d5;d7;d9;d6;s9;s12;s13;s10;s11;s14;s12s13s20;s18;s15s19;d15;s8s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s23;s22;/rC:-.0062,5.0843,0;3.9443,-4.0582,0;2.5394,-5.0763,0;3.3544,-3.2443,0;1.9496,-4.2624,0;-.3128,4.1309,0;;.9938,5.0846,0;1.0015,0,0;3.5338,-4.9701,0;2.3541,-3.3422,0;-.3065,.9518,0;1.3133,.9518,0;.4977,3.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;4.1206,-5.7798,0;1.7673,-2.5325,0;.4993,2.5426,0;.5008,1.5426,0;4.7074,-6.5896,0;1.1805,-1.7228,0;2.583,-.7064,0;1.309,4.1351,0;-.3007,5.4883,0;4.4417,-4.0073,0;2.3362,-5.5331,0;3.5597,-2.7883,0;1.4524,-4.3155,0;-.7881,3.9756,0;-.2944,-.4041,0;1.2863,5.4901,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;3.7158,-6.0732,0;4.5255,-5.4864,0;2.1721,-2.2391,0;1.3624,-2.8259,0;.9993,2.5434,0;-.0007,2.5418,0;4.3026,-6.883,0;5.1123,-6.2961,0;.6831,-1.7744,0;5.0008,-6.9944,0;

Duplicates CHEMBL5195482_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195482_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195482_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195482_p7.sdf

Formula	C₂₀H₂₄N₃OS
MW	354.49
InChIKey	ZMXSBHQMBIJZCD-FCNRGQKYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.2775
PSA	89.91
MR	104.404
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.05862
PM7_Total_Energy_ev	-3804.44638
PM7_Electronic_Energy_ev	-30685.40926
PM7_Dipole_Debye	22.25224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.466
PM7_LUMO_Energy_ev	-3.879
PM7_COSMO_Area_square_ang	385.56
PM7_COSMO_Volue_cubic_ang	445.83
PM7_Electron_Affinity_ev	3.879
PM7_Ionization_Energy_ev	10.466
PM7_Energy_Gap_ev	6.587
PM7_Global_Hardness_ev	3.2935
PM7_Global_Softness_ev	0.3036283588887202
PM7_Chemical_Potential_ev	-7.1725
PM7_Electronigativity_ev	7.1725
PM7_Back_Donation_Energy_ev	-0.823375
PM7_Electrophilicity_ev	7.810043456808866
OPENEYE_Name	[4-[[[2,5-dimethyl-1-(2-thienylmethyl)pyrrole-3-carbonyl]amino]methyl]phenyl]methylammonium
SMILES	c1cc(sc1)Cn2c(cc(c2C)C(=O)NCc3ccc(cc3)C[NH3+])C
Canonical_SMILES	[NH3+]Cc1ccc(cc1)CNC(=O)c1cc(n(c1C)Cc1cccs1)C
InChI	1/C20H23N3OS/c1-14-10-19(15(2)23(14)13-18-4-3-9-25-18)20(24)22-12-17-7-5-16(11-21)6-8-17/h3-10H,11-13,21H2,1-2H3,(H,22,24)/p+1/fC20H24N3OS/h21-22H/q+1
InChI_3D	1S/C20H23N3OS/c1-14-10-19(15(2)23(14)13-18-4-3-9-25-18)20(24)22-12-17-7-5-16(11-21)6-8-17/h3-10H,11-13,21H2,1-2H3,(H,22,24)/p+1
AuxInfo	1/1/N:16,17,1,6,2,3,4,5,8,7,18,19,20,12,13,10,11,14,9,15,22,23,21,24,25/E:(5,6)(7,8)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNN+NOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;d1;s7;s2d3;s4d5;d7;d9;d6;s9;s12;s13;s10;s11;s14;s12s13s20;s18;s15s19;d15;s8s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s23;s22;/rC:-.0062,5.0843,0;3.9443,-4.0582,0;2.5394,-5.0763,0;3.3544,-3.2443,0;1.9496,-4.2624,0;-.3128,4.1309,0;;.9938,5.0846,0;1.0015,0,0;3.5338,-4.9701,0;2.3541,-3.3422,0;-.3065,.9518,0;1.3133,.9518,0;.4977,3.5426,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;4.1206,-5.7798,0;1.7673,-2.5325,0;.4993,2.5426,0;.5008,1.5426,0;4.7074,-6.5896,0;1.1805,-1.7228,0;2.583,-.7064,0;1.309,4.1351,0;-.3007,5.4883,0;4.4417,-4.0073,0;2.3362,-5.5331,0;3.5597,-2.7883,0;1.4524,-4.3155,0;-.7881,3.9756,0;-.2944,-.4041,0;1.2863,5.4901,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;3.7158,-6.0732,0;4.5255,-5.4864,0;2.1721,-2.2391,0;1.3624,-2.8259,0;.9993,2.5434,0;-.0007,2.5418,0;4.3026,-6.883,0;5.1123,-6.2961,0;.6831,-1.7744,0;5.0008,-6.9944,0;
Duplicates	CHEMBL5195482_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195482_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195482_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195482_p7.sdf