CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189451_p0 (2531523)

Formula C₂₁H₁₅N₇OS

MW 413.46

InChIKey MDPGXGLQPVLSMV-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 3.63098

PSA 154.51

MR 115.849

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.58325

PM7_Total_Energy_ev -4554.20926

PM7_Electronic_Energy_ev -39010.00624

PM7_Dipole_Debye 7.4849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.063

PM7_LUMO_Energy_ev -1.564

PM7_COSMO_Area_square_ang 376.66

PM7_COSMO_Volue_cubic_ang 472.97

PM7_Electron_Affinity_ev 1.564

PM7_Ionization_Energy_ev 9.063

PM7_Energy_Gap_ev 7.499

PM7_Global_Hardness_ev 3.7495

PM7_Global_Softness_ev 0.26670222696359513

PM7_Chemical_Potential_ev -5.3135

PM7_Electronigativity_ev 5.3135

PM7_Back_Donation_Energy_ev -0.937375

PM7_Electrophilicity_ev 3.764939625283371

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

SMILES C(#N)c1c2ccccc2sc1c3c(cnn3C)c4cc5c(c(=O)[nH]nc5CN)nc4

Canonical_SMILES N#Cc1c2ccccc2sc1c1n(C)ncc1c1cnc2c(c1)c(CN)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)/f/h27H

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)

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:45nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOSHHHHHHHHHHHHHHH/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;/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;3.0365,-2.749,0;2.1705,-2.7488,0;

Duplicates CHEMBL5189451_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189451_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189451_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189451_p0.sdf

Formula	C₂₁H₁₅N₇OS
MW	413.46
InChIKey	MDPGXGLQPVLSMV-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	3.63098
PSA	154.51
MR	115.849
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.58325
PM7_Total_Energy_ev	-4554.20926
PM7_Electronic_Energy_ev	-39010.00624
PM7_Dipole_Debye	7.4849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.063
PM7_LUMO_Energy_ev	-1.564
PM7_COSMO_Area_square_ang	376.66
PM7_COSMO_Volue_cubic_ang	472.97
PM7_Electron_Affinity_ev	1.564
PM7_Ionization_Energy_ev	9.063
PM7_Energy_Gap_ev	7.499
PM7_Global_Hardness_ev	3.7495
PM7_Global_Softness_ev	0.26670222696359513
PM7_Chemical_Potential_ev	-5.3135
PM7_Electronigativity_ev	5.3135
PM7_Back_Donation_Energy_ev	-0.937375
PM7_Electrophilicity_ev	3.764939625283371
OPENEYE_Name	2-[4-[5-(aminomethyl)-8-oxo-7~{H}-pyrido[2,3-d]pyridazin-3-yl]-1-methyl-pyrazol-5-yl]benzothiophene-3-carbonitrile
SMILES	C(#N)c1c2ccccc2sc1c3c(cnn3C)c4cc5c(c(=O)[nH]nc5CN)nc4
Canonical_SMILES	N#Cc1c2ccccc2sc1c1n(C)ncc1c1cnc2c(c1)c(CN)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)/f/h27H
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)
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:45nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOSHHHHHHHHHHHHHHH/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;/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;3.0365,-2.749,0;2.1705,-2.7488,0;
Duplicates	CHEMBL5189451_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189451_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189451_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189451_p0.sdf