CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188935 (2530946)

Formula C₂₆H₂₁ClN₆O

MW 468.94

InChIKey CRRFZNNFIAORMV-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 7

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

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 4.64

logP 5.107

PSA 79.7

MR 136.166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.78061

PM7_Total_Energy_ev -5154.14367

PM7_Electronic_Energy_ev -49799.53986

PM7_Dipole_Debye 6.35334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.421

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 424.74

PM7_COSMO_Volue_cubic_ang 531.25

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 8.421

PM7_Energy_Gap_ev 7.597

PM7_Global_Hardness_ev 3.7985

PM7_Global_Softness_ev 0.2632618138738976

PM7_Chemical_Potential_ev -4.6225

PM7_Electronigativity_ev 4.6225

PM7_Back_Donation_Energy_ev -0.949625

PM7_Electrophilicity_ev 2.812624226668422

OPENEYE_Name 5-chloro-3-phenyl-2-[(6~{S})-5-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-6-yl]quinazolin-4-one

SMILES c1ccc(cc1)n2c(=O)c3c(cccc3Cl)nc2C4CC5(CC5)CN4c6c7cc[nH]c7ncn6

Canonical_SMILES Clc1cccc2c1c(=O)n(c(n2)[C@@H]1CC2(CN1c1ncnc3c1cc[nH]3)CC2)c1ccccc1

InChI 1/C26H21ClN6O/c27-18-7-4-8-19-21(18)25(34)33(16-5-2-1-3-6-16)24(31-19)20-13-26(10-11-26)14-32(20)23-17-9-12-28-22(17)29-15-30-23/h1-9,12,15,20H,10-11,13-14H2,(H,28,29,30)/f/h28H

InChI_3D 1S/C26H21ClN6O/c27-18-7-4-8-19-21(18)25(34)33(16-5-2-1-3-6-16)24(31-19)20-13-26(10-11-26)14-32(20)23-17-9-12-28-22(17)29-15-30-23/h1-9,12,15,20H,10-11,13-14H2,(H,28,29,30)/t20-/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,7,8,5,9,21,22,10,23,24,11,15,12,16,14,25,13,17,18,20,19,26,34,30,27,28,29,32,31,33/E:(2,3)(5,6)(10,11)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;;s9;;s5d13;d6s7;d8s13;d12;s12;s13;;;s21;;;s20s23;s21s22s23s24;d11s17;s11d18;s14d20;s10s17;s15s19s20;s18s24s25;d19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s30;/rC:6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;0,1.0056,0;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;;3.2033,4.5177,0;2.3885,5.1094,0;1.8874,1.8234,0;2.8926,3.5598,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;.8679,-.4977,0;1.8855,3.5594,0;3.4008,2.6919,0;2.6038,-.4989,0;3.4735,1.0079,0;6.3526,4.106,0;6.9368,3.2915,0;5.9397,2.1928,0;4.9882,3.5015,0;4.9888,1.8834,0;5.9394,3.1928,0;1.3892,2.6913,0;2.8932,1.8238,0;2.6012,1.5123,0;1.5739,4.5171,0;3.4748,.0023,0;4.4008,2.6923,0;2.6037,-1.4989,0;.8676,-1.4977,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;-.4326,-.2506,0;3.6787,4.6723,0;2.3883,5.6094,0;1.6369,1.3907,0;6.7021,4.4635,0;5.9398,4.388,0;7.0717,2.8101,0;7.3875,3.508,0;6.0439,1.7038,0;6.437,2.2453,0;5.1914,3.9583,0;4.5551,3.7513,0;5.1923,1.4267,0;1.0983,4.6715,0;

Duplicates CHEMBL5188935

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188935.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188935.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188935.sdf

Formula	C₂₆H₂₁ClN₆O
MW	468.94
InChIKey	CRRFZNNFIAORMV-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	7
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
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	4.64
logP	5.107
PSA	79.7
MR	136.166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.78061
PM7_Total_Energy_ev	-5154.14367
PM7_Electronic_Energy_ev	-49799.53986
PM7_Dipole_Debye	6.35334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.421
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	424.74
PM7_COSMO_Volue_cubic_ang	531.25
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	8.421
PM7_Energy_Gap_ev	7.597
PM7_Global_Hardness_ev	3.7985
PM7_Global_Softness_ev	0.2632618138738976
PM7_Chemical_Potential_ev	-4.6225
PM7_Electronigativity_ev	4.6225
PM7_Back_Donation_Energy_ev	-0.949625
PM7_Electrophilicity_ev	2.812624226668422
OPENEYE_Name	5-chloro-3-phenyl-2-[(6~{S})-5-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-6-yl]quinazolin-4-one
SMILES	c1ccc(cc1)n2c(=O)c3c(cccc3Cl)nc2C4CC5(CC5)CN4c6c7cc[nH]c7ncn6
Canonical_SMILES	Clc1cccc2c1c(=O)n(c(n2)[C@@H]1CC2(CN1c1ncnc3c1cc[nH]3)CC2)c1ccccc1
InChI	1/C26H21ClN6O/c27-18-7-4-8-19-21(18)25(34)33(16-5-2-1-3-6-16)24(31-19)20-13-26(10-11-26)14-32(20)23-17-9-12-28-22(17)29-15-30-23/h1-9,12,15,20H,10-11,13-14H2,(H,28,29,30)/f/h28H
InChI_3D	1S/C26H21ClN6O/c27-18-7-4-8-19-21(18)25(34)33(16-5-2-1-3-6-16)24(31-19)20-13-26(10-11-26)14-32(20)23-17-9-12-28-22(17)29-15-30-23/h1-9,12,15,20H,10-11,13-14H2,(H,28,29,30)/t20-/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,7,8,5,9,21,22,10,23,24,11,15,12,16,14,25,13,17,18,20,19,26,34,30,27,28,29,32,31,33/E:(2,3)(5,6)(10,11)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;;s9;;s5d13;d6s7;d8s13;d12;s12;s13;;;s21;;;s20s23;s21s22s23s24;d11s17;s11d18;s14d20;s10s17;s15s19s20;s18s24s25;d19;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s30;/rC:6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;0,1.0056,0;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;;3.2033,4.5177,0;2.3885,5.1094,0;1.8874,1.8234,0;2.8926,3.5598,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;.8679,-.4977,0;1.8855,3.5594,0;3.4008,2.6919,0;2.6038,-.4989,0;3.4735,1.0079,0;6.3526,4.106,0;6.9368,3.2915,0;5.9397,2.1928,0;4.9882,3.5015,0;4.9888,1.8834,0;5.9394,3.1928,0;1.3892,2.6913,0;2.8932,1.8238,0;2.6012,1.5123,0;1.5739,4.5171,0;3.4748,.0023,0;4.4008,2.6923,0;2.6037,-1.4989,0;.8676,-1.4977,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;-.4326,-.2506,0;3.6787,4.6723,0;2.3883,5.6094,0;1.6369,1.3907,0;6.7021,4.4635,0;5.9398,4.388,0;7.0717,2.8101,0;7.3875,3.508,0;6.0439,1.7038,0;6.437,2.2453,0;5.1914,3.9583,0;4.5551,3.7513,0;5.1923,1.4267,0;1.0983,4.6715,0;
Duplicates	CHEMBL5188935
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188935.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188935.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188935.sdf