CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197935 (2540841)

Formula C₂₃H₂₃ClN₄O

MW 406.91

InChIKey IXVNWPXCFMYKPM-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.18

logP 5.6551

PSA 66.91

MR 118.216

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.70257

PM7_Total_Energy_ev -4442.37273

PM7_Electronic_Energy_ev -37825.47844

PM7_Dipole_Debye 8.91394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev -1.09

PM7_COSMO_Area_square_ang 419.56

PM7_COSMO_Volue_cubic_ang 479.99

PM7_Electron_Affinity_ev 1.09

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 7.684

PM7_Global_Hardness_ev 3.842

PM7_Global_Softness_ev 0.2602811035918792

PM7_Chemical_Potential_ev -4.932

PM7_Electronigativity_ev 4.932

PM7_Back_Donation_Energy_ev -0.9605

PM7_Electrophilicity_ev 3.165619989588756

OPENEYE_Name ~{N}-[3-[2-chloro-4-[[(1~{R},2~{R},4~{S})-norbornan-2-yl]amino]quinazolin-6-yl]phenyl]acetamide

SMILES c1cc(cc(c1)NC(=O)C)c2ccc3c(c2)c(nc(n3)Cl)NC4CC5CCC4C5

Canonical_SMILES CC(=O)Nc1cccc(c1)c1ccc2c(c1)c(N[C@@H]1C[C@@H]3C[C@H]1CC3)nc(n2)Cl

InChI 1/C23H23ClN4O/c1-13(29)25-18-4-2-3-15(11-18)16-7-8-20-19(12-16)22(28-23(24)27-20)26-21-10-14-5-6-17(21)9-14/h2-4,7-8,11-12,14,17,21H,5-6,9-10H2,1H3,(H,25,29)(H,26,27,28)/f/h25-26H

InChI_3D 1S/C23H23ClN4O/c1-13(29)25-18-4-2-3-15(11-18)16-7-8-20-19(12-16)22(28-23(24)27-20)26-21-10-14-5-6-17(21)9-14/h2-4,7-8,11-12,14,17,21H,5-6,9-10H2,1H3,(H,25,29)(H,26,27,28)/t14-,17+,21+/m0/s1

AuxInfo 1/1/N:23,1,2,5,16,17,3,4,18,19,7,6,15,20,10,9,21,12,8,11,22,13,14,29,26,27,24,25,28/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s6;s3d6;s2d7s9;s4d8;d5s7;s8;;;;s16;;;s16s18s19;s17s18;s19s21;s15;s11d14;d13s14;s12s15;s13s22;d15;s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s26;s27;/rC:-1.7284,-2.0063,0;-.8653,-1.5013,0;0,1.0056,0;.8679,1.5135,0;-2.6004,-1.5063,0;.8679,-.4977,0;-1.7373,-.0012,0;1.7371,0,0;;-.8653,-.5013,0;1.7358,1.0056,0;-2.6093,-.5012,0;2.6038,-.4989,0;3.4735,1.0079,0;-4.3413,-.5062,0;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;-5.2088,-.0088,0;2.6012,1.5123,0;3.4748,.0023,0;-3.4767,-.0037,0;2.6037,-1.4989,0;-4.3384,-1.5062,0;4.3394,1.5082,0;-1.7262,-2.5063,0;-.4315,-1.75,0;-.4337,1.2543,0;.8679,2.0135,0;-3.0319,-1.7588,0;.8677,-.9977,0;-1.7373,.4988,0;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;-5.4575,-.4425,0;-4.96,.425,0;-5.6425,.24,0;-3.4782,.4963,0;2.1707,-1.7489,0;

Duplicates CHEMBL5197935

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197935.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197935.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197935.sdf

Formula	C₂₃H₂₃ClN₄O
MW	406.91
InChIKey	IXVNWPXCFMYKPM-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.18
logP	5.6551
PSA	66.91
MR	118.216
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.70257
PM7_Total_Energy_ev	-4442.37273
PM7_Electronic_Energy_ev	-37825.47844
PM7_Dipole_Debye	8.91394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	-1.09
PM7_COSMO_Area_square_ang	419.56
PM7_COSMO_Volue_cubic_ang	479.99
PM7_Electron_Affinity_ev	1.09
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	7.684
PM7_Global_Hardness_ev	3.842
PM7_Global_Softness_ev	0.2602811035918792
PM7_Chemical_Potential_ev	-4.932
PM7_Electronigativity_ev	4.932
PM7_Back_Donation_Energy_ev	-0.9605
PM7_Electrophilicity_ev	3.165619989588756
OPENEYE_Name	~{N}-[3-[2-chloro-4-[[(1~{R},2~{R},4~{S})-norbornan-2-yl]amino]quinazolin-6-yl]phenyl]acetamide
SMILES	c1cc(cc(c1)NC(=O)C)c2ccc3c(c2)c(nc(n3)Cl)NC4CC5CCC4C5
Canonical_SMILES	CC(=O)Nc1cccc(c1)c1ccc2c(c1)c(N[C@@H]1C[C@@H]3C[C@H]1CC3)nc(n2)Cl
InChI	1/C23H23ClN4O/c1-13(29)25-18-4-2-3-15(11-18)16-7-8-20-19(12-16)22(28-23(24)27-20)26-21-10-14-5-6-17(21)9-14/h2-4,7-8,11-12,14,17,21H,5-6,9-10H2,1H3,(H,25,29)(H,26,27,28)/f/h25-26H
InChI_3D	1S/C23H23ClN4O/c1-13(29)25-18-4-2-3-15(11-18)16-7-8-20-19(12-16)22(28-23(24)27-20)26-21-10-14-5-6-17(21)9-14/h2-4,7-8,11-12,14,17,21H,5-6,9-10H2,1H3,(H,25,29)(H,26,27,28)/t14-,17+,21+/m0/s1
AuxInfo	1/1/N:23,1,2,5,16,17,3,4,18,19,7,6,15,20,10,9,21,12,8,11,22,13,14,29,26,27,24,25,28/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s6;s3d6;s2d7s9;s4d8;d5s7;s8;;;;s16;;;s16s18s19;s17s18;s19s21;s15;s11d14;d13s14;s12s15;s13s22;d15;s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s26;s27;/rC:-1.7284,-2.0063,0;-.8653,-1.5013,0;0,1.0056,0;.8679,1.5135,0;-2.6004,-1.5063,0;.8679,-.4977,0;-1.7373,-.0012,0;1.7371,0,0;;-.8653,-.5013,0;1.7358,1.0056,0;-2.6093,-.5012,0;2.6038,-.4989,0;3.4735,1.0079,0;-4.3413,-.5062,0;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;-5.2088,-.0088,0;2.6012,1.5123,0;3.4748,.0023,0;-3.4767,-.0037,0;2.6037,-1.4989,0;-4.3384,-1.5062,0;4.3394,1.5082,0;-1.7262,-2.5063,0;-.4315,-1.75,0;-.4337,1.2543,0;.8679,2.0135,0;-3.0319,-1.7588,0;.8677,-.9977,0;-1.7373,.4988,0;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;-5.4575,-.4425,0;-4.96,.425,0;-5.6425,.24,0;-3.4782,.4963,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5197935
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197935.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197935.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197935.sdf