CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195441_p7 (2538164)

Formula C₂₂H₂₈Cl₂N₇O

MW 477.42

InChIKey WFSZOUHEJNHWSD-GNCPTUBRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 4.3946

PSA 83.54

MR 136.492

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 226.18438

PM7_Total_Energy_ev -5203.52219

PM7_Electronic_Energy_ev -45795.82806

PM7_Dipole_Debye 23.51397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.089

PM7_LUMO_Energy_ev -3.639

PM7_COSMO_Area_square_ang 471.98

PM7_COSMO_Volue_cubic_ang 551.49

PM7_Electron_Affinity_ev 3.639

PM7_Ionization_Energy_ev 10.089

PM7_Energy_Gap_ev 6.45

PM7_Global_Hardness_ev 3.225

PM7_Global_Softness_ev 0.31007751937984496

PM7_Chemical_Potential_ev -6.864

PM7_Electronigativity_ev 6.864

PM7_Back_Donation_Energy_ev -0.80625

PM7_Electrophilicity_ev 7.304573023255814

OPENEYE_Name 1-[4-[6-chloro-2-[(5-chloro-1-cyclopropyl-pyrazol-4-yl)amino]quinazolin-7-yl]piperazin-1-ium-1-yl]-2-methyl-propan-2-ol

SMILES c1c2cnc(nc2cc(c1Cl)N3CC[NH+](CC3)CC(C)(C)O)Nc4cnn(c4Cl)C5CC5

Canonical_SMILES Clc1cc2cnc(nc2cc1N1CC[NH+](CC1)CC(O)(C)C)Nc1cnn(c1Cl)C1CC1

InChI 1/C22H27Cl2N7O/c1-22(2,32)13-29-5-7-30(8-6-29)19-10-17-14(9-16(19)23)11-25-21(27-17)28-18-12-26-31(20(18)24)15-3-4-15/h9-12,15,32H,3-8,13H2,1-2H3,(H,25,27,28)/p+1/fC22H28Cl2N7O/h28-29H/q+1

InChI_3D 1S/C22H27Cl2N7O/c1-22(2,32)13-29-5-7-30(8-6-29)19-10-17-14(9-16(19)23)11-25-21(27-17)28-18-12-26-31(20(18)24)15-3-4-15/h9-12,15,32H,3-8,13H2,1-2H3,(H,25,27,28)/p+1

AuxInfo 1/1/N:19,20,12,13,16,17,14,15,1,2,3,4,21,5,18,9,6,8,7,10,11,22,31,32,23,24,25,29,28,27,26,30/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s5;s2;s4;s1d7;d8;;;s12;;;s14;s15;s12s13;;;;s19s20s21;d3s11;d4;s6d11;s10s18s24;s7s14s15;s16s17s21;s8s11;s22;s9;s10;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s29;s30;s28;/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;5.8682,-1.6709,0;6.767,-2.1094,0;-.8677,2.5031,0;-1.7306,.9981,0;-1.7396,3.003,0;-2.6026,1.4981,0;6.6983,-1.1099,0;-4.4938,4.7433,0;-3.8974,6.0256,0;-3.2115,4.1469,0;-3.5545,5.0862,0;3.4748,.0023,0;6.7926,.6742,0;2.6012,1.5123,0;6.2914,-.1964,0;-.8675,1.5031,0;-2.6113,2.503,0;4.3394,1.5082,0;-2.6151,5.4292,0;-.8653,-.5013,0;4.569,-.6568,0;.8677,-.9977,0;.8679,2.0135,0;2.6038,-.9989,0;6.2224,1.9035,0;5.5744,-2.0755,0;5.5207,-1.3114,0;7.2642,-2.1621,0;6.6289,-2.59,0;-.3752,2.4168,0;-.6976,2.9732,0;-2.0506,.6139,0;-1.4074,.6166,0;-1.4186,3.3864,0;-2.0606,3.3864,0;-3.0955,1.5816,0;-2.7713,1.0274,0;7.1835,-.9891,0;-4.3223,4.2736,0;-4.6653,5.2129,0;-4.9635,4.5718,0;-4.3671,5.8541,0;-4.0689,6.4953,0;-3.4278,6.1971,0;-3.6812,3.9754,0;-2.7418,4.3184,0;4.3392,2.0082,0;-2.5288,5.9217,0;-3.1033,2.4138,0;

Duplicates CHEMBL5195441_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195441_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195441_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195441_p7.sdf

Formula	C₂₂H₂₈Cl₂N₇O
MW	477.42
InChIKey	WFSZOUHEJNHWSD-GNCPTUBRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	4.3946
PSA	83.54
MR	136.492
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	226.18438
PM7_Total_Energy_ev	-5203.52219
PM7_Electronic_Energy_ev	-45795.82806
PM7_Dipole_Debye	23.51397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.089
PM7_LUMO_Energy_ev	-3.639
PM7_COSMO_Area_square_ang	471.98
PM7_COSMO_Volue_cubic_ang	551.49
PM7_Electron_Affinity_ev	3.639
PM7_Ionization_Energy_ev	10.089
PM7_Energy_Gap_ev	6.45
PM7_Global_Hardness_ev	3.225
PM7_Global_Softness_ev	0.31007751937984496
PM7_Chemical_Potential_ev	-6.864
PM7_Electronigativity_ev	6.864
PM7_Back_Donation_Energy_ev	-0.80625
PM7_Electrophilicity_ev	7.304573023255814
OPENEYE_Name	1-[4-[6-chloro-2-[(5-chloro-1-cyclopropyl-pyrazol-4-yl)amino]quinazolin-7-yl]piperazin-1-ium-1-yl]-2-methyl-propan-2-ol
SMILES	c1c2cnc(nc2cc(c1Cl)N3CC[NH+](CC3)CC(C)(C)O)Nc4cnn(c4Cl)C5CC5
Canonical_SMILES	Clc1cc2cnc(nc2cc1N1CC[NH+](CC1)CC(O)(C)C)Nc1cnn(c1Cl)C1CC1
InChI	1/C22H27Cl2N7O/c1-22(2,32)13-29-5-7-30(8-6-29)19-10-17-14(9-16(19)23)11-25-21(27-17)28-18-12-26-31(20(18)24)15-3-4-15/h9-12,15,32H,3-8,13H2,1-2H3,(H,25,27,28)/p+1/fC22H28Cl2N7O/h28-29H/q+1
InChI_3D	1S/C22H27Cl2N7O/c1-22(2,32)13-29-5-7-30(8-6-29)19-10-17-14(9-16(19)23)11-25-21(27-17)28-18-12-26-31(20(18)24)15-3-4-15/h9-12,15,32H,3-8,13H2,1-2H3,(H,25,27,28)/p+1
AuxInfo	1/1/N:19,20,12,13,16,17,14,15,1,2,3,4,21,5,18,9,6,8,7,10,11,22,31,32,23,24,25,29,28,27,26,30/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s5;s2;s4;s1d7;d8;;;s12;;;s14;s15;s12s13;;;;s19s20s21;d3s11;d4;s6d11;s10s18s24;s7s14s15;s16s17s21;s8s11;s22;s9;s10;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s29;s30;s28;/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;5.8682,-1.6709,0;6.767,-2.1094,0;-.8677,2.5031,0;-1.7306,.9981,0;-1.7396,3.003,0;-2.6026,1.4981,0;6.6983,-1.1099,0;-4.4938,4.7433,0;-3.8974,6.0256,0;-3.2115,4.1469,0;-3.5545,5.0862,0;3.4748,.0023,0;6.7926,.6742,0;2.6012,1.5123,0;6.2914,-.1964,0;-.8675,1.5031,0;-2.6113,2.503,0;4.3394,1.5082,0;-2.6151,5.4292,0;-.8653,-.5013,0;4.569,-.6568,0;.8677,-.9977,0;.8679,2.0135,0;2.6038,-.9989,0;6.2224,1.9035,0;5.5744,-2.0755,0;5.5207,-1.3114,0;7.2642,-2.1621,0;6.6289,-2.59,0;-.3752,2.4168,0;-.6976,2.9732,0;-2.0506,.6139,0;-1.4074,.6166,0;-1.4186,3.3864,0;-2.0606,3.3864,0;-3.0955,1.5816,0;-2.7713,1.0274,0;7.1835,-.9891,0;-4.3223,4.2736,0;-4.6653,5.2129,0;-4.9635,4.5718,0;-4.3671,5.8541,0;-4.0689,6.4953,0;-3.4278,6.1971,0;-3.6812,3.9754,0;-2.7418,4.3184,0;4.3392,2.0082,0;-2.5288,5.9217,0;-3.1033,2.4138,0;
Duplicates	CHEMBL5195441_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195441_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195441_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195441_p7.sdf