CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195699 (2538431)

Formula C₂₃H₂₆N₄O₂S

MW 422.54

InChIKey ZRORRBGUQYBXQJ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 5.804

PSA 92.36

MR 122.129

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.46296

PM7_Total_Energy_ev -4687.89954

PM7_Electronic_Energy_ev -40292.34639

PM7_Dipole_Debye 3.86727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.702

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 431.66

PM7_COSMO_Volue_cubic_ang 497.99

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 8.702

PM7_Energy_Gap_ev 7.718

PM7_Global_Hardness_ev 3.859

PM7_Global_Softness_ev 0.2591344908007256

PM7_Chemical_Potential_ev -4.843

PM7_Electronigativity_ev 4.843

PM7_Back_Donation_Energy_ev -0.96475

PM7_Electrophilicity_ev 3.0389542627623736

OPENEYE_Name ~{N}-[4-[2-methyl-4-[[(1~{R},2~{R},4~{S})-norbornan-2-yl]amino]quinazolin-6-yl]phenyl]methanesulfonamide

SMILES c1cc2c(cc1c3ccc(cc3)NS(=O)(=O)C)c(nc(n2)C)NC4CC5CCC4C5

Canonical_SMILES Cc1nc(N[C@@H]2C[C@@H]3C[C@H]2CC3)c2c(n1)ccc(c2)c1ccc(cc1)NS(=O)(=O)C

InChI 1/C23H26N4O2S/c1-14-24-21-10-7-17(16-5-8-19(9-6-16)27-30(2,28)29)13-20(21)23(25-14)26-22-12-15-3-4-18(22)11-15/h5-10,13,15,18,22,27H,3-4,11-12H2,1-2H3,(H,24,25,26)/f/h26H

InChI_3D 1S/C23H26N4O2S/c1-14-24-21-10-7-17(16-5-8-19(9-6-16)27-30(2,28)29)13-20(21)23(25-14)26-22-12-15-3-4-18(22)11-15/h5-10,13,15,18,22,27H,3-4,11-12H2,1-2H3,(H,24,25,26)/t15-,18+,22+/m0/s1

AuxInfo 1/1/N:22,23,15,16,2,3,1,5,6,4,17,18,7,14,19,9,10,20,12,8,11,21,13,24,25,27,26,28,29,30/E:(5,6)(8,9)(28,29)/F:m/E:m/CRV:30.6/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s2d3;s1d7s9;s4d8;s5d6;s8;;;s15;;;s15s17s18;s16s17;s18s20;s14;;s11d14;d13s14;s12;s13s21;;;s23s26d28d29;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s26;s27;/rC:0,1.0056,0;-.8609,-1.5013,0;-1.7306,0,0;.8679,1.5135,0;-1.7307,-2.0052,0;-2.6004,-.5039,0;.8679,-.4977,0;1.7371,0,0;-.8653,-.5013,0;;1.7358,1.0056,0;-2.6049,-1.509,0;2.6038,-.4989,0;3.4735,1.0079,0;4.807,-4.2848,0;5.463,-3.5063,0;4.7864,-3.6151,0;3.4633,-3.1525,0;3.8218,-4.1134,0;5.1224,-2.5469,0;4.1192,-2.374,0;4.3394,1.5082,0;-4.1162,-4.3862,0;2.6012,1.5123,0;3.4748,.0023,0;-4.1191,-2.3862,0;2.6037,-1.4989,0;-5.1177,-3.3877,0;-3.1177,-3.3848,0;-4.1177,-3.3862,0;-.4337,1.2543,0;-.4272,-1.75,0;-1.7306,.5,0;.8679,2.0135,0;-1.7285,-2.5052,0;-3.0331,-.2532,0;.8677,-.9977,0;5.2399,-4.535,0;4.6364,-4.7548,0;5.8975,-3.2589,0;5.7828,-3.8906,0;5.2859,-3.6372,0;4.8937,-4.1034,0;3.0314,-3.4045,0;3.1413,-2.7699,0;3.5024,-4.4981,0;5.4446,-2.1646,0;4.2893,-1.9038,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-3.6162,-4.3855,0;-4.6162,-4.387,0;-4.1155,-4.8862,0;-4.5525,-2.1369,0;2.1707,-1.7489,0;

Duplicates CHEMBL5195699

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195699.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195699.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195699.sdf

Formula	C₂₃H₂₆N₄O₂S
MW	422.54
InChIKey	ZRORRBGUQYBXQJ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	5.804
PSA	92.36
MR	122.129
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.46296
PM7_Total_Energy_ev	-4687.89954
PM7_Electronic_Energy_ev	-40292.34639
PM7_Dipole_Debye	3.86727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.702
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	431.66
PM7_COSMO_Volue_cubic_ang	497.99
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	8.702
PM7_Energy_Gap_ev	7.718
PM7_Global_Hardness_ev	3.859
PM7_Global_Softness_ev	0.2591344908007256
PM7_Chemical_Potential_ev	-4.843
PM7_Electronigativity_ev	4.843
PM7_Back_Donation_Energy_ev	-0.96475
PM7_Electrophilicity_ev	3.0389542627623736
OPENEYE_Name	~{N}-[4-[2-methyl-4-[[(1~{R},2~{R},4~{S})-norbornan-2-yl]amino]quinazolin-6-yl]phenyl]methanesulfonamide
SMILES	c1cc2c(cc1c3ccc(cc3)NS(=O)(=O)C)c(nc(n2)C)NC4CC5CCC4C5
Canonical_SMILES	Cc1nc(N[C@@H]2C[C@@H]3C[C@H]2CC3)c2c(n1)ccc(c2)c1ccc(cc1)NS(=O)(=O)C
InChI	1/C23H26N4O2S/c1-14-24-21-10-7-17(16-5-8-19(9-6-16)27-30(2,28)29)13-20(21)23(25-14)26-22-12-15-3-4-18(22)11-15/h5-10,13,15,18,22,27H,3-4,11-12H2,1-2H3,(H,24,25,26)/f/h26H
InChI_3D	1S/C23H26N4O2S/c1-14-24-21-10-7-17(16-5-8-19(9-6-16)27-30(2,28)29)13-20(21)23(25-14)26-22-12-15-3-4-18(22)11-15/h5-10,13,15,18,22,27H,3-4,11-12H2,1-2H3,(H,24,25,26)/t15-,18+,22+/m0/s1
AuxInfo	1/1/N:22,23,15,16,2,3,1,5,6,4,17,18,7,14,19,9,10,20,12,8,11,21,13,24,25,27,26,28,29,30/E:(5,6)(8,9)(28,29)/F:m/E:m/CRV:30.6/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s7;s2d3;s1d7s9;s4d8;s5d6;s8;;;s15;;;s15s17s18;s16s17;s18s20;s14;;s11d14;d13s14;s12;s13s21;;;s23s26d28d29;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s26;s27;/rC:0,1.0056,0;-.8609,-1.5013,0;-1.7306,0,0;.8679,1.5135,0;-1.7307,-2.0052,0;-2.6004,-.5039,0;.8679,-.4977,0;1.7371,0,0;-.8653,-.5013,0;;1.7358,1.0056,0;-2.6049,-1.509,0;2.6038,-.4989,0;3.4735,1.0079,0;4.807,-4.2848,0;5.463,-3.5063,0;4.7864,-3.6151,0;3.4633,-3.1525,0;3.8218,-4.1134,0;5.1224,-2.5469,0;4.1192,-2.374,0;4.3394,1.5082,0;-4.1162,-4.3862,0;2.6012,1.5123,0;3.4748,.0023,0;-4.1191,-2.3862,0;2.6037,-1.4989,0;-5.1177,-3.3877,0;-3.1177,-3.3848,0;-4.1177,-3.3862,0;-.4337,1.2543,0;-.4272,-1.75,0;-1.7306,.5,0;.8679,2.0135,0;-1.7285,-2.5052,0;-3.0331,-.2532,0;.8677,-.9977,0;5.2399,-4.535,0;4.6364,-4.7548,0;5.8975,-3.2589,0;5.7828,-3.8906,0;5.2859,-3.6372,0;4.8937,-4.1034,0;3.0314,-3.4045,0;3.1413,-2.7699,0;3.5024,-4.4981,0;5.4446,-2.1646,0;4.2893,-1.9038,0;4.5895,1.0752,0;4.0892,1.9411,0;4.7723,1.7583,0;-3.6162,-4.3855,0;-4.6162,-4.387,0;-4.1155,-4.8862,0;-4.5525,-2.1369,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5195699
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195699.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195699.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195699.sdf