CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187482_p0 (2529401)

Formula C₃₄H₄₀ClFN₈O

MW 631.2

InChIKey UFZKRNALHGQDON-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 45

Number_Rings 7

Number_Bonds 91

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.92

logP 5.7501

PSA 84.49

MR 189.953

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.90801

PM7_Total_Energy_ev -7230.77382

PM7_Electronic_Energy_ev -78406.93862

PM7_Dipole_Debye 3.77614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.448

PM7_LUMO_Energy_ev -1.209

PM7_COSMO_Area_square_ang 611.84

PM7_COSMO_Volue_cubic_ang 749.51

PM7_Electron_Affinity_ev 1.209

PM7_Ionization_Energy_ev 8.448

PM7_Energy_Gap_ev 7.239

PM7_Global_Hardness_ev 3.6195

PM7_Global_Softness_ev 0.2762812543168946

PM7_Chemical_Potential_ev -4.8285

PM7_Electronigativity_ev 4.8285

PM7_Back_Donation_Energy_ev -0.904875

PM7_Electrophilicity_ev 3.2206675300455863

OPENEYE_Name 1-[7-[6-chloro-2-[(1-ethyl-4-piperidyl)-methyl-amino]-8-fluoro-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one

SMILES c1cc2c(cn[nH]2)c(c1C)c3c(c4c(cc3Cl)c(nc(n4)N(C5CCN(CC5)CC)C)N6CCC7(CC6)CN(C7)C(=O)C=C)F

Canonical_SMILES CCN1CCC(CC1)N(c1nc(N2CCC3(CC2)CN(C3)C(=O)C=C)c2c(n1)c(F)c(c(c2)Cl)c1c(C)ccc2c1cn[nH]2)C

InChI 1/C34H40ClFN8O/c1-5-27(45)44-19-34(20-44)11-15-43(16-12-34)32-23-17-25(35)29(28-21(3)7-8-26-24(28)18-37-40-26)30(36)31(23)38-33(39-32)41(4)22-9-13-42(6-2)14-10-22/h5,7-8,17-18,22H,1,6,9-16,19-20H2,2-4H3,(H,37,40)/f/h40H

InChI_3D 1S/C34H40ClFN8O/c1-5-27(45)44-19-34(20-44)11-15-43(16-12-34)32-23-17-25(35)29(28-21(3)7-8-26-24(28)18-37-40-26)30(36)31(23)38-33(39-32)41(4)22-9-13-42(6-2)14-10-22/h5,7-8,17-18,22H,1,6,9-16,19-20H2,2-4H3,(H,37,40)

AuxInfo 1/1/N:16,32,31,33,17,34,1,2,19,20,21,22,23,24,25,26,3,4,27,28,9,29,5,6,13,11,18,7,8,12,10,14,15,30,45,44,35,36,37,38,42,41,39,40,43/E:(9,10)(11,12)(13,14)(15,16)(19,20)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s6;s7;s1d7;s5;s2d6;s8d10;s3d8;s5;;;d16;s17;;;;;s19;s20;s21;s22;;;s19s20;s21s22s27s28;s9;;;s32;d4;s10d15;d14s15;s11s35;s14s25s26;s18s27s28;s23s24s34;s15s29s33;d18;s12;s13;s1;s2;s3;s4;s16;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s38;/rC:-3.2543,1.8702,0;-3.2637,2.8758,0;.8679,-.4977,0;-.7715,3.5526,0;1.7371,0,0;-1.5177,2.8762,0;-1.5181,1.8761,0;0,1.0056,0;-2.3815,1.3704,0;1.7358,1.0056,0;-2.3916,3.3767,0;.8679,1.5135,0;;2.6038,-.4989,0;3.4735,1.0079,0;4.3291,-6.6847,0;3.4624,-7.1834,0;2.5971,-6.6821,0;4.6842,4.1967,0;3.3544,3.0823,0;1.7354,-3.7588,0;3.473,-3.7614,0;4.0386,4.9671,0;2.7088,3.8528,0;1.7369,-2.7532,0;3.4745,-2.7558,0;1.8886,-4.9701,0;3.3107,-4.9722,0;4.3388,3.2582,0;2.6007,-4.26,0;-2.3766,.3704,0;1.763,6.332,0;5.2056,1.0084,0;2.4053,5.5655,0;-1.1844,4.4713,0;2.6012,1.5123,0;3.4748,.0023,0;-2.1855,4.3624,0;2.6037,-2.2489,0;2.5986,-5.6821,0;3.0476,4.7991,0;4.3394,1.5082,0;1.7303,-7.1808,0;.8679,2.5135,0;-.8653,-.5013,0;-3.6857,1.6174,0;-3.6976,3.1243,0;.8677,-.9977,0;-.2821,3.4503,0;4.7618,-6.9354,0;4.3299,-6.1847,0;3.4616,-7.6834,0;5.1166,3.9455,0;5.0062,4.5792,0;2.9214,2.8322,0;3.526,2.6127,0;1.5638,-4.2284,0;1.2432,-3.6713,0;3.9656,-3.6758,0;3.6425,-4.2318,0;4.4722,5.216,0;3.8697,5.4377,0;2.2749,4.1013,0;2.3879,3.4693,0;1.2445,-2.8401,0;1.5651,-2.2837,0;3.6469,-2.2864,0;3.9667,-2.8437,0;1.5346,-5.3232,0;1.5356,-4.6161,0;3.6649,-4.6192,0;3.6637,-5.3264,0;4.8311,3.1705,0;-1.8766,.3728,0;-2.8766,.3679,0;-2.3742,-.1296,0;1.3798,6.0109,0;2.1462,6.6531,0;1.4419,6.7152,0;5.4554,1.4415,0;5.6386,.7586,0;4.9557,.5754,0;2.0221,5.2444,0;2.7885,5.8867,0;-2.5213,4.7328,0;

Duplicates CHEMBL5187482_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187482_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187482_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187482_p0.sdf

Formula	C₃₄H₄₀ClFN₈O
MW	631.2
InChIKey	UFZKRNALHGQDON-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	45
Number_Rings	7
Number_Bonds	91
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.92
logP	5.7501
PSA	84.49
MR	189.953
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.90801
PM7_Total_Energy_ev	-7230.77382
PM7_Electronic_Energy_ev	-78406.93862
PM7_Dipole_Debye	3.77614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.448
PM7_LUMO_Energy_ev	-1.209
PM7_COSMO_Area_square_ang	611.84
PM7_COSMO_Volue_cubic_ang	749.51
PM7_Electron_Affinity_ev	1.209
PM7_Ionization_Energy_ev	8.448
PM7_Energy_Gap_ev	7.239
PM7_Global_Hardness_ev	3.6195
PM7_Global_Softness_ev	0.2762812543168946
PM7_Chemical_Potential_ev	-4.8285
PM7_Electronigativity_ev	4.8285
PM7_Back_Donation_Energy_ev	-0.904875
PM7_Electrophilicity_ev	3.2206675300455863
OPENEYE_Name	1-[7-[6-chloro-2-[(1-ethyl-4-piperidyl)-methyl-amino]-8-fluoro-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
SMILES	c1cc2c(cn[nH]2)c(c1C)c3c(c4c(cc3Cl)c(nc(n4)N(C5CCN(CC5)CC)C)N6CCC7(CC6)CN(C7)C(=O)C=C)F
Canonical_SMILES	CCN1CCC(CC1)N(c1nc(N2CCC3(CC2)CN(C3)C(=O)C=C)c2c(n1)c(F)c(c(c2)Cl)c1c(C)ccc2c1cn[nH]2)C
InChI	1/C34H40ClFN8O/c1-5-27(45)44-19-34(20-44)11-15-43(16-12-34)32-23-17-25(35)29(28-21(3)7-8-26-24(28)18-37-40-26)30(36)31(23)38-33(39-32)41(4)22-9-13-42(6-2)14-10-22/h5,7-8,17-18,22H,1,6,9-16,19-20H2,2-4H3,(H,37,40)/f/h40H
InChI_3D	1S/C34H40ClFN8O/c1-5-27(45)44-19-34(20-44)11-15-43(16-12-34)32-23-17-25(35)29(28-21(3)7-8-26-24(28)18-37-40-26)30(36)31(23)38-33(39-32)41(4)22-9-13-42(6-2)14-10-22/h5,7-8,17-18,22H,1,6,9-16,19-20H2,2-4H3,(H,37,40)
AuxInfo	1/1/N:16,32,31,33,17,34,1,2,19,20,21,22,23,24,25,26,3,4,27,28,9,29,5,6,13,11,18,7,8,12,10,14,15,30,45,44,35,36,37,38,42,41,39,40,43/E:(9,10)(11,12)(13,14)(15,16)(19,20)/F:m/E:m/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s6;s7;s1d7;s5;s2d6;s8d10;s3d8;s5;;;d16;s17;;;;;s19;s20;s21;s22;;;s19s20;s21s22s27s28;s9;;;s32;d4;s10d15;d14s15;s11s35;s14s25s26;s18s27s28;s23s24s34;s15s29s33;d18;s12;s13;s1;s2;s3;s4;s16;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s38;/rC:-3.2543,1.8702,0;-3.2637,2.8758,0;.8679,-.4977,0;-.7715,3.5526,0;1.7371,0,0;-1.5177,2.8762,0;-1.5181,1.8761,0;0,1.0056,0;-2.3815,1.3704,0;1.7358,1.0056,0;-2.3916,3.3767,0;.8679,1.5135,0;;2.6038,-.4989,0;3.4735,1.0079,0;4.3291,-6.6847,0;3.4624,-7.1834,0;2.5971,-6.6821,0;4.6842,4.1967,0;3.3544,3.0823,0;1.7354,-3.7588,0;3.473,-3.7614,0;4.0386,4.9671,0;2.7088,3.8528,0;1.7369,-2.7532,0;3.4745,-2.7558,0;1.8886,-4.9701,0;3.3107,-4.9722,0;4.3388,3.2582,0;2.6007,-4.26,0;-2.3766,.3704,0;1.763,6.332,0;5.2056,1.0084,0;2.4053,5.5655,0;-1.1844,4.4713,0;2.6012,1.5123,0;3.4748,.0023,0;-2.1855,4.3624,0;2.6037,-2.2489,0;2.5986,-5.6821,0;3.0476,4.7991,0;4.3394,1.5082,0;1.7303,-7.1808,0;.8679,2.5135,0;-.8653,-.5013,0;-3.6857,1.6174,0;-3.6976,3.1243,0;.8677,-.9977,0;-.2821,3.4503,0;4.7618,-6.9354,0;4.3299,-6.1847,0;3.4616,-7.6834,0;5.1166,3.9455,0;5.0062,4.5792,0;2.9214,2.8322,0;3.526,2.6127,0;1.5638,-4.2284,0;1.2432,-3.6713,0;3.9656,-3.6758,0;3.6425,-4.2318,0;4.4722,5.216,0;3.8697,5.4377,0;2.2749,4.1013,0;2.3879,3.4693,0;1.2445,-2.8401,0;1.5651,-2.2837,0;3.6469,-2.2864,0;3.9667,-2.8437,0;1.5346,-5.3232,0;1.5356,-4.6161,0;3.6649,-4.6192,0;3.6637,-5.3264,0;4.8311,3.1705,0;-1.8766,.3728,0;-2.8766,.3679,0;-2.3742,-.1296,0;1.3798,6.0109,0;2.1462,6.6531,0;1.4419,6.7152,0;5.4554,1.4415,0;5.6386,.7586,0;4.9557,.5754,0;2.0221,5.2444,0;2.7885,5.8867,0;-2.5213,4.7328,0;
Duplicates	CHEMBL5187482_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187482_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187482_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187482_p0.sdf