CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198889 (2541837)

Formula C₁₉H₁₈N₆

MW 330.39

InChIKey PGUXDJSNMWQQLR-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.9627

PSA 60.94

MR 105.688

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.88841

PM7_Total_Energy_ev -3691.05754

PM7_Electronic_Energy_ev -29252.78502

PM7_Dipole_Debye 3.76639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.928

PM7_LUMO_Energy_ev -1.194

PM7_COSMO_Area_square_ang 340.69

PM7_COSMO_Volue_cubic_ang 386.14

PM7_Electron_Affinity_ev 1.194

PM7_Ionization_Energy_ev 7.928

PM7_Energy_Gap_ev 6.734

PM7_Global_Hardness_ev 3.367

PM7_Global_Softness_ev 0.297000297000297

PM7_Chemical_Potential_ev -4.561

PM7_Electronigativity_ev 4.561

PM7_Back_Donation_Energy_ev -0.84175

PM7_Electrophilicity_ev 3.0892071577071576

OPENEYE_Name 8-[4-(1~{H}-indazol-7-yl)piperazin-1-yl]quinazoline

SMILES c1cc2cncnc2c(c1)N3CCN(CC3)c4cccc5c4[nH]nc5

Canonical_SMILES c1ncc2c(n1)c(ccc2)N1CCN(CC1)c1cccc2c1[nH]nc2

InChI 1/C19H18N6/c1-3-14-11-20-13-21-18(14)16(5-1)24-7-9-25(10-8-24)17-6-2-4-15-12-22-23-19(15)17/h1-6,11-13H,7-10H2,(H,22,23)/f/h23H

InChI_3D 1S/C19H18N6/c1-3-14-11-20-13-21-18(14)16(5-1)24-7-9-25(10-8-24)17-6-2-4-15-12-22-23-19(15)17/h1-6,11-13H,7-10H2,(H,22,23)

AuxInfo 1/1/N:1,2,3,4,5,6,16,17,18,19,7,8,9,10,11,14,15,12,13,20,22,21,23,24,25/E:(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;s3d7;s4s8;s10;d11;d5s12;d6s13;;;s16;s17;s7d9;d8;s9d12;s13s21;s14s16s17;s15s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s23;/rC:;1.7359,7.0374,0;.8679,-.4977,0;.8679,7.5353,0;0,1.0056,0;1.7359,6.0316,0;2.6038,-.4989,0;-.9579,7.35,0;3.4735,1.0079,0;1.7371,0,0;-.0001,7.0387,0;1.7358,1.0056,0;-.0001,6.0316,0;.8679,1.5135,0;.8679,5.5237,0;.0005,3.0111,0;1.7353,3.0111,0;.0005,4.0162,0;1.7353,4.0162,0;3.4748,.0023,0;-1.5499,6.5352,0;2.6012,1.5123,0;-.9579,5.7206,0;.8679,2.5135,0;.8679,4.5237,0;-.4326,-.2506,0;2.1686,7.288,0;.8677,-.9977,0;.8682,8.0353,0;-.4337,1.2543,0;2.1696,5.7829,0;2.6038,-.9989,0;-1.1124,7.8255,0;3.9064,1.258,0;-.1696,2.5409,0;-.492,3.0975,0;2.2278,3.0975,0;1.9054,2.5409,0;-.4917,3.9284,0;-.1723,4.4854,0;1.9081,4.4854,0;2.2275,3.9284,0;-1.1124,5.2451,0;

Duplicates CHEMBL5198889

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198889.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198889.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198889.sdf

Formula	C₁₉H₁₈N₆
MW	330.39
InChIKey	PGUXDJSNMWQQLR-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.9627
PSA	60.94
MR	105.688
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.88841
PM7_Total_Energy_ev	-3691.05754
PM7_Electronic_Energy_ev	-29252.78502
PM7_Dipole_Debye	3.76639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.928
PM7_LUMO_Energy_ev	-1.194
PM7_COSMO_Area_square_ang	340.69
PM7_COSMO_Volue_cubic_ang	386.14
PM7_Electron_Affinity_ev	1.194
PM7_Ionization_Energy_ev	7.928
PM7_Energy_Gap_ev	6.734
PM7_Global_Hardness_ev	3.367
PM7_Global_Softness_ev	0.297000297000297
PM7_Chemical_Potential_ev	-4.561
PM7_Electronigativity_ev	4.561
PM7_Back_Donation_Energy_ev	-0.84175
PM7_Electrophilicity_ev	3.0892071577071576
OPENEYE_Name	8-[4-(1~{H}-indazol-7-yl)piperazin-1-yl]quinazoline
SMILES	c1cc2cncnc2c(c1)N3CCN(CC3)c4cccc5c4[nH]nc5
Canonical_SMILES	c1ncc2c(n1)c(ccc2)N1CCN(CC1)c1cccc2c1[nH]nc2
InChI	1/C19H18N6/c1-3-14-11-20-13-21-18(14)16(5-1)24-7-9-25(10-8-24)17-6-2-4-15-12-22-23-19(15)17/h1-6,11-13H,7-10H2,(H,22,23)/f/h23H
InChI_3D	1S/C19H18N6/c1-3-14-11-20-13-21-18(14)16(5-1)24-7-9-25(10-8-24)17-6-2-4-15-12-22-23-19(15)17/h1-6,11-13H,7-10H2,(H,22,23)
AuxInfo	1/1/N:1,2,3,4,5,6,16,17,18,19,7,8,9,10,11,14,15,12,13,20,22,21,23,24,25/E:(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;;s3d7;s4s8;s10;d11;d5s12;d6s13;;;s16;s17;s7d9;d8;s9d12;s13s21;s14s16s17;s15s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s23;/rC:;1.7359,7.0374,0;.8679,-.4977,0;.8679,7.5353,0;0,1.0056,0;1.7359,6.0316,0;2.6038,-.4989,0;-.9579,7.35,0;3.4735,1.0079,0;1.7371,0,0;-.0001,7.0387,0;1.7358,1.0056,0;-.0001,6.0316,0;.8679,1.5135,0;.8679,5.5237,0;.0005,3.0111,0;1.7353,3.0111,0;.0005,4.0162,0;1.7353,4.0162,0;3.4748,.0023,0;-1.5499,6.5352,0;2.6012,1.5123,0;-.9579,5.7206,0;.8679,2.5135,0;.8679,4.5237,0;-.4326,-.2506,0;2.1686,7.288,0;.8677,-.9977,0;.8682,8.0353,0;-.4337,1.2543,0;2.1696,5.7829,0;2.6038,-.9989,0;-1.1124,7.8255,0;3.9064,1.258,0;-.1696,2.5409,0;-.492,3.0975,0;2.2278,3.0975,0;1.9054,2.5409,0;-.4917,3.9284,0;-.1723,4.4854,0;1.9081,4.4854,0;2.2275,3.9284,0;-1.1124,5.2451,0;
Duplicates	CHEMBL5198889
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198889.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198889.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198889.sdf