CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189451_p7 (2531524)

Formula C₂₁H₁₆N₇OS

MW 414.46

InChIKey MDPGXGLQPVLSMV-PFIYQGCPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.21388

PSA 156.13

MR 117.107

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 289.347

PM7_Total_Energy_ev -4561.60236

PM7_Electronic_Energy_ev -39412.27208

PM7_Dipole_Debye 13.35717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.456

PM7_LUMO_Energy_ev -4.201

PM7_COSMO_Area_square_ang 379.32

PM7_COSMO_Volue_cubic_ang 458.87

PM7_Electron_Affinity_ev 4.201

PM7_Ionization_Energy_ev 11.456

PM7_Energy_Gap_ev 7.255

PM7_Global_Hardness_ev 3.6275

PM7_Global_Softness_ev 0.27567195037904896

PM7_Chemical_Potential_ev -7.8285

PM7_Electronigativity_ev 7.8285

PM7_Back_Donation_Energy_ev -0.906875

PM7_Electrophilicity_ev 8.447334562370779

OPENEYE_Name [3-[5-(3-cyanobenzothiophen-2-yl)-1-methyl-pyrazol-4-yl]-8-oxo-7~{H}-pyrido[2,3-d]pyridazin-5-yl]methylammonium

SMILES C(#N)c1c2ccccc2sc1c3c(cnn3C)c4cc5c(c(=O)[nH]nc5C[NH3+])nc4

Canonical_SMILES N#Cc1c2ccccc2sc1c1n(C)ncc1c1cnc2c(c1)c(C[NH3+])n[nH]c2=O

InChI 1/C21H15N7OS/c1-28-19(20-14(7-22)12-4-2-3-5-17(12)30-20)15(10-25-28)11-6-13-16(8-23)26-27-21(29)18(13)24-9-11/h2-6,9-10H,8,23H2,1H3,(H,27,29)/p+1/fC21H16N7OS/h23,27H/q+1

InChI_3D 1S/C21H15N7OS/c1-28-19(20-14(7-22)12-4-2-3-5-17(12)30-20)15(10-25-28)11-6-13-16(8-23)26-27-21(29)18(13)24-9-11/h2-6,9-10H,8,23H2,1H3,(H,27,29)/p+1

AuxInfo 1/1/N:20,2,3,4,5,6,1,21,7,8,11,10,13,9,12,18,14,17,15,16,19,22,28,23,24,25,27,26,29,30/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OSHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;;s1;d4s9;d6s7;s8s11;s6;d5s10;d12;d9s15;d13;s13;s17;;s18;t1;d7s17;d8;d18;s15s20s24;s19s25;s21;d19;s14s16;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s27;s28;s28;s28;/rC:-4.4257,.4126,0;-3.8188,3.6134,0;-2.8353,3.8239,0;-4.1238,2.6604,0;-2.1568,3.0815,0;.8679,-.4978,0;0,1.0057,0;-1.6187,-1.8716,0;-3.5604,.9138,0;-3.4565,1.9156,0;;-1.5143,-.8772,0;1.7371,0,0;-2.4718,2.1264,0;-2.4303,-.4723,0;-2.6397,.5055,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;-4.0949,-1.1136,0;2.6037,-1.4989,0;-5.291,-.0886,0;.8679,1.5135,0;-2.5959,-2.0857,0;3.4748,.0022,0;-3.1003,-1.2168,0;3.4735,1.0079,0;2.6036,-2.4989,0;2.5985,2.5124,0;-1.9671,1.2549,0;-4.1544,3.984,0;-2.6829,4.3001,0;-4.6128,2.556,0;-1.6679,3.1862,0;.8677,-.9978,0;-.4337,1.2544,0;-1.2461,-2.205,0;-4.1465,-1.611,0;-4.0433,-.6163,0;-4.5923,-1.062,0;3.1037,-1.499,0;2.1037,-1.4988,0;3.9064,1.258,0;3.1036,-2.499,0;2.1036,-2.4988,0;2.6035,-2.9989,0;

Duplicates CHEMBL5189451_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189451_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189451_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189451_p7.sdf

Formula	C₂₁H₁₆N₇OS
MW	414.46
InChIKey	MDPGXGLQPVLSMV-PFIYQGCPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.21388
PSA	156.13
MR	117.107
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	289.347
PM7_Total_Energy_ev	-4561.60236
PM7_Electronic_Energy_ev	-39412.27208
PM7_Dipole_Debye	13.35717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.456
PM7_LUMO_Energy_ev	-4.201
PM7_COSMO_Area_square_ang	379.32
PM7_COSMO_Volue_cubic_ang	458.87
PM7_Electron_Affinity_ev	4.201
PM7_Ionization_Energy_ev	11.456
PM7_Energy_Gap_ev	7.255
PM7_Global_Hardness_ev	3.6275
PM7_Global_Softness_ev	0.27567195037904896
PM7_Chemical_Potential_ev	-7.8285
PM7_Electronigativity_ev	7.8285
PM7_Back_Donation_Energy_ev	-0.906875
PM7_Electrophilicity_ev	8.447334562370779
OPENEYE_Name	[3-[5-(3-cyanobenzothiophen-2-yl)-1-methyl-pyrazol-4-yl]-8-oxo-7~{H}-pyrido[2,3-d]pyridazin-5-yl]methylammonium
SMILES	C(#N)c1c2ccccc2sc1c3c(cnn3C)c4cc5c(c(=O)[nH]nc5C[NH3+])nc4
Canonical_SMILES	N#Cc1c2ccccc2sc1c1n(C)ncc1c1cnc2c(c1)c(C[NH3+])n[nH]c2=O
InChI	1/C21H15N7OS/c1-28-19(20-14(7-22)12-4-2-3-5-17(12)30-20)15(10-25-28)11-6-13-16(8-23)26-27-21(29)18(13)24-9-11/h2-6,9-10H,8,23H2,1H3,(H,27,29)/p+1/fC21H16N7OS/h23,27H/q+1
InChI_3D	1S/C21H15N7OS/c1-28-19(20-14(7-22)12-4-2-3-5-17(12)30-20)15(10-25-28)11-6-13-16(8-23)26-27-21(29)18(13)24-9-11/h2-6,9-10H,8,23H2,1H3,(H,27,29)/p+1
AuxInfo	1/1/N:20,2,3,4,5,6,1,21,7,8,11,10,13,9,12,18,14,17,15,16,19,22,28,23,24,25,27,26,29,30/F:m/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OSHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;;;;s1;d4s9;d6s7;s8s11;s6;d5s10;d12;d9s15;d13;s13;s17;;s18;t1;d7s17;d8;d18;s15s20s24;s19s25;s21;d19;s14s16;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s27;s28;s28;s28;/rC:-4.4257,.4126,0;-3.8188,3.6134,0;-2.8353,3.8239,0;-4.1238,2.6604,0;-2.1568,3.0815,0;.8679,-.4978,0;0,1.0057,0;-1.6187,-1.8716,0;-3.5604,.9138,0;-3.4565,1.9156,0;;-1.5143,-.8772,0;1.7371,0,0;-2.4718,2.1264,0;-2.4303,-.4723,0;-2.6397,.5055,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;-4.0949,-1.1136,0;2.6037,-1.4989,0;-5.291,-.0886,0;.8679,1.5135,0;-2.5959,-2.0857,0;3.4748,.0022,0;-3.1003,-1.2168,0;3.4735,1.0079,0;2.6036,-2.4989,0;2.5985,2.5124,0;-1.9671,1.2549,0;-4.1544,3.984,0;-2.6829,4.3001,0;-4.6128,2.556,0;-1.6679,3.1862,0;.8677,-.9978,0;-.4337,1.2544,0;-1.2461,-2.205,0;-4.1465,-1.611,0;-4.0433,-.6163,0;-4.5923,-1.062,0;3.1037,-1.499,0;2.1037,-1.4988,0;3.9064,1.258,0;3.1036,-2.499,0;2.1036,-2.4988,0;2.6035,-2.9989,0;
Duplicates	CHEMBL5189451_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189451_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189451_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189451_p7.sdf