CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195441_p0 (2538163)

Formula C₂₂H₂₇Cl₂N₇O

MW 476.41

InChIKey WFSZOUHEJNHWSD-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 4.1804

PSA 82.34

MR 135.53

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.9619

PM7_Total_Energy_ev -5196.07239

PM7_Electronic_Energy_ev -45077.16056

PM7_Dipole_Debye 2.37815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.278

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 473.07

PM7_COSMO_Volue_cubic_ang 549.11

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 8.278

PM7_Energy_Gap_ev 7.016

PM7_Global_Hardness_ev 3.508

PM7_Global_Softness_ev 0.28506271379703535

PM7_Chemical_Potential_ev -4.77

PM7_Electronigativity_ev 4.77

PM7_Back_Donation_Energy_ev -0.877

PM7_Electrophilicity_ev 3.2430017103762827

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

SMILES c1c2cnc(nc2cc(c1Cl)N3CCN(CC3)CC(C)(C)O)Nc4cnn(c4Cl)C5CC5

Canonical_SMILES Clc1cc2cnc(nc2cc1N1CCN(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)/f/h28H

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)

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:59nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.8438,2.6305,0;-5.2138,3.9954,0;-3.4788,3.0005,0;-4.3463,3.498,0;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;-3.8488,4.3654,0;-.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;-4.41,2.3817,0;-5.2775,2.8792,0;-5.0925,2.1967,0;-5.4625,3.5617,0;-4.9651,4.4292,0;-5.6475,4.2441,0;-3.2301,3.4342,0;-3.7275,2.5668,0;4.3392,2.0082,0;-4.1001,4.7977,0;

Duplicates CHEMBL5195441_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195441_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195441_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195441_p0.sdf

Formula	C₂₂H₂₇Cl₂N₇O
MW	476.41
InChIKey	WFSZOUHEJNHWSD-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	4.1804
PSA	82.34
MR	135.53
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.9619
PM7_Total_Energy_ev	-5196.07239
PM7_Electronic_Energy_ev	-45077.16056
PM7_Dipole_Debye	2.37815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.278
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	473.07
PM7_COSMO_Volue_cubic_ang	549.11
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	8.278
PM7_Energy_Gap_ev	7.016
PM7_Global_Hardness_ev	3.508
PM7_Global_Softness_ev	0.28506271379703535
PM7_Chemical_Potential_ev	-4.77
PM7_Electronigativity_ev	4.77
PM7_Back_Donation_Energy_ev	-0.877
PM7_Electrophilicity_ev	3.2430017103762827
OPENEYE_Name	1-[4-[6-chloro-2-[(5-chloro-1-cyclopropyl-pyrazol-4-yl)amino]quinazolin-7-yl]piperazin-1-yl]-2-methyl-propan-2-ol
SMILES	c1c2cnc(nc2cc(c1Cl)N3CCN(CC3)CC(C)(C)O)Nc4cnn(c4Cl)C5CC5
Canonical_SMILES	Clc1cc2cnc(nc2cc1N1CCN(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)/f/h28H
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)
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:59nCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-4.8438,2.6305,0;-5.2138,3.9954,0;-3.4788,3.0005,0;-4.3463,3.498,0;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;-3.8488,4.3654,0;-.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;-4.41,2.3817,0;-5.2775,2.8792,0;-5.0925,2.1967,0;-5.4625,3.5617,0;-4.9651,4.4292,0;-5.6475,4.2441,0;-3.2301,3.4342,0;-3.7275,2.5668,0;4.3392,2.0082,0;-4.1001,4.7977,0;
Duplicates	CHEMBL5195441_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195441_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195441_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195441_p0.sdf