CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199715 (2542706)

Formula C₂₄H₂₆Cl₂N₆O

MW 485.42

InChIKey NCOOSSGSPRCOJC-SREBMQDQNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 7

Number_Bonds 65

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 5.6731

PSA 68.1

MR 133.911

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 147.13501

PM7_Total_Energy_ev -5239.95642

PM7_Electronic_Energy_ev -46649.08249

PM7_Dipole_Debye 1.95114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.245

PM7_LUMO_Energy_ev -1.25

PM7_COSMO_Area_square_ang 462.02

PM7_COSMO_Volue_cubic_ang 541.85

PM7_Electron_Affinity_ev 1.25

PM7_Ionization_Energy_ev 8.245

PM7_Energy_Gap_ev 6.995

PM7_Global_Hardness_ev 3.4975

PM7_Global_Softness_ev 0.28591851322373124

PM7_Chemical_Potential_ev -4.7475

PM7_Electronigativity_ev 4.7475

PM7_Back_Donation_Energy_ev -0.874375

PM7_Electrophilicity_ev 3.22212383845604

OPENEYE_Name ~{N}-[1-(1-bicyclo[1.1.1]pentanyl)-5-chloro-pyrazol-4-yl]-6-chloro-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)quinazolin-2-amine

SMILES c1c2cnc(nc2cc(c1Cl)N3CCC4(CCCO4)CC3)Nc5cnn(c5Cl)C67CC(C6)C7

Canonical_SMILES Clc1cc2cnc(nc2cc1N1CC[C@]2(CC1)CCCO2)Nc1cnn(c1Cl)[C@]12C[C@H](C1)C2

InChI 1/C24H26Cl2N6O/c25-17-8-16-13-27-22(30-19-14-28-32(21(19)26)23-10-15(11-23)12-23)29-18(16)9-20(17)31-5-3-24(4-6-31)2-1-7-33-24/h8-9,13-15H,1-7,10-12H2,(H,27,29,30)/f/h30H

InChI_3D 1S/C24H26Cl2N6O/c25-17-8-16-13-27-22(30-19-14-28-32(21(19)26)23-10-15(11-23)12-23)29-18(16)9-20(17)31-5-3-24(4-6-31)2-1-7-33-24/h8-9,13-15H,1-7,10-12H2,(H,27,29,30)/t15-,23-

AuxInfo 1/1/N:12,13,14,15,19,20,21,1,2,16,17,18,3,4,22,5,9,6,8,7,10,11,23,24,32,33,25,26,27,30,29,28,31/E:(3,4)(5,6)(10,11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s5;s2;s4;s1d7;d8;;;s12;;;;;;s14;s15;s12;s16s17s18;s16s17s18;s13s14s15;d3s11;d4;s6d11;s10s23s26;s7s19s20;s8s11;s21s24;s9;s10;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s30;/rC:.8679,-.4977,0;.8679,1.5135,0;2.6038,-.4989,0;6.1194,1.4142,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;5.2056,1.0084,0;;5.3119,.0126,0;3.4735,1.0079,0;-4.215,2.8435,0;-3.5349,2.0981,0;-1.7485,3.0124,0;-2.6179,1.5011,0;8.4183,-1.2923,0;6.5952,-2.1045,0;5.6836,-2.5106,0;-.8739,2.5093,0;-1.7433,.9979,0;-3.7161,3.7206,0;7.4036,-2.6931,0;6.6983,-1.1099,0;-2.6157,2.5145,0;3.4748,.0023,0;6.7926,.6742,0;2.6012,1.5123,0;6.2914,-.1964,0;-.8675,1.5031,0;4.3394,1.5082,0;-2.7279,3.5173,0;-.8653,-.5013,0;4.569,-.6568,0;.8677,-.9977,0;.8679,2.0135,0;2.6038,-.9989,0;6.2224,1.9035,0;-4.5471,2.4697,0;-4.6214,3.1347,0;-3.2821,1.6667,0;-3.9375,1.8015,0;-2.0695,3.3958,0;-1.4272,3.3955,0;-2.7888,1.0312,0;-3.1103,1.5884,0;8.5562,-.8117,0;8.8679,-1.5112,0;6.3759,-2.5539,0;6.1144,-1.967,0;5.5457,-2.9912,0;5.2341,-2.2917,0;-.7043,2.9797,0;-.3811,2.4248,0;-1.4219,.615,0;-2.0644,.6146,0;-4.1742,3.921,0;-3.5648,4.1971,0;7.6071,-3.1498,0;4.3392,2.0082,0;

Duplicates CHEMBL5199715

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199715.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199715.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199715.sdf

Formula	C₂₄H₂₆Cl₂N₆O
MW	485.42
InChIKey	NCOOSSGSPRCOJC-SREBMQDQNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	7
Number_Bonds	65
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	5.6731
PSA	68.1
MR	133.911
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	147.13501
PM7_Total_Energy_ev	-5239.95642
PM7_Electronic_Energy_ev	-46649.08249
PM7_Dipole_Debye	1.95114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.245
PM7_LUMO_Energy_ev	-1.25
PM7_COSMO_Area_square_ang	462.02
PM7_COSMO_Volue_cubic_ang	541.85
PM7_Electron_Affinity_ev	1.25
PM7_Ionization_Energy_ev	8.245
PM7_Energy_Gap_ev	6.995
PM7_Global_Hardness_ev	3.4975
PM7_Global_Softness_ev	0.28591851322373124
PM7_Chemical_Potential_ev	-4.7475
PM7_Electronigativity_ev	4.7475
PM7_Back_Donation_Energy_ev	-0.874375
PM7_Electrophilicity_ev	3.22212383845604
OPENEYE_Name	~{N}-[1-(1-bicyclo[1.1.1]pentanyl)-5-chloro-pyrazol-4-yl]-6-chloro-7-(1-oxa-8-azaspiro[4.5]decan-8-yl)quinazolin-2-amine
SMILES	c1c2cnc(nc2cc(c1Cl)N3CCC4(CCCO4)CC3)Nc5cnn(c5Cl)C67CC(C6)C7
Canonical_SMILES	Clc1cc2cnc(nc2cc1N1CC[C@]2(CC1)CCCO2)Nc1cnn(c1Cl)[C@]12C[C@H](C1)C2
InChI	1/C24H26Cl2N6O/c25-17-8-16-13-27-22(30-19-14-28-32(21(19)26)23-10-15(11-23)12-23)29-18(16)9-20(17)31-5-3-24(4-6-31)2-1-7-33-24/h8-9,13-15H,1-7,10-12H2,(H,27,29,30)/f/h30H
InChI_3D	1S/C24H26Cl2N6O/c25-17-8-16-13-27-22(30-19-14-28-32(21(19)26)23-10-15(11-23)12-23)29-18(16)9-20(17)31-5-3-24(4-6-31)2-1-7-33-24/h8-9,13-15H,1-7,10-12H2,(H,27,29,30)/t15-,23-
AuxInfo	1/1/N:12,13,14,15,19,20,21,1,2,16,17,18,3,4,22,5,9,6,8,7,10,11,23,24,32,33,25,26,27,30,29,28,31/E:(3,4)(5,6)(10,11,12)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s5;s2;s4;s1d7;d8;;;s12;;;;;;s14;s15;s12;s16s17s18;s16s17s18;s13s14s15;d3s11;d4;s6d11;s10s23s26;s7s19s20;s8s11;s21s24;s9;s10;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s30;/rC:.8679,-.4977,0;.8679,1.5135,0;2.6038,-.4989,0;6.1194,1.4142,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;5.2056,1.0084,0;;5.3119,.0126,0;3.4735,1.0079,0;-4.215,2.8435,0;-3.5349,2.0981,0;-1.7485,3.0124,0;-2.6179,1.5011,0;8.4183,-1.2923,0;6.5952,-2.1045,0;5.6836,-2.5106,0;-.8739,2.5093,0;-1.7433,.9979,0;-3.7161,3.7206,0;7.4036,-2.6931,0;6.6983,-1.1099,0;-2.6157,2.5145,0;3.4748,.0023,0;6.7926,.6742,0;2.6012,1.5123,0;6.2914,-.1964,0;-.8675,1.5031,0;4.3394,1.5082,0;-2.7279,3.5173,0;-.8653,-.5013,0;4.569,-.6568,0;.8677,-.9977,0;.8679,2.0135,0;2.6038,-.9989,0;6.2224,1.9035,0;-4.5471,2.4697,0;-4.6214,3.1347,0;-3.2821,1.6667,0;-3.9375,1.8015,0;-2.0695,3.3958,0;-1.4272,3.3955,0;-2.7888,1.0312,0;-3.1103,1.5884,0;8.5562,-.8117,0;8.8679,-1.5112,0;6.3759,-2.5539,0;6.1144,-1.967,0;5.5457,-2.9912,0;5.2341,-2.2917,0;-.7043,2.9797,0;-.3811,2.4248,0;-1.4219,.615,0;-2.0644,.6146,0;-4.1742,3.921,0;-3.5648,4.1971,0;7.6071,-3.1498,0;4.3392,2.0082,0;
Duplicates	CHEMBL5199715
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199715.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199715.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199715.sdf