CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187482_p7 (2529402)

Formula C₃₄H₄₁ClFN₈O

MW 632.2

InChIKey UFZKRNALHGQDON-HKPSWWERNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 86

Number_Heavy_Atoms 45

Number_Rings 7

Number_Bonds 92

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.92

logP 5.9643

PSA 85.69

MR 190.915

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 206.72921

PM7_Total_Energy_ev -7238.02898

PM7_Electronic_Energy_ev -78920.2194

PM7_Dipole_Debye 31.53357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.138

PM7_LUMO_Energy_ev -3.805

PM7_COSMO_Area_square_ang 611.67

PM7_COSMO_Volue_cubic_ang 758.33

PM7_Electron_Affinity_ev 3.805

PM7_Ionization_Energy_ev 10.138

PM7_Energy_Gap_ev 6.333

PM7_Global_Hardness_ev 3.1665

PM7_Global_Softness_ev 0.31580609505763463

PM7_Chemical_Potential_ev -6.9715

PM7_Electronigativity_ev 6.9715

PM7_Back_Donation_Energy_ev -0.791625

PM7_Electrophilicity_ev 7.674374269698405

OPENEYE_Name 1-[7-[6-chloro-2-[(1-ethylpiperidin-1-ium-4-yl)-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(C5CC[NH+](CC5)CC)C)N6CCC7(CC6)CN(C7)C(=O)C=C)F

Canonical_SMILES C=CC(=O)N1CC2(C1)CCN(CC2)c1nc(nc2c1cc(Cl)c(c2F)c1c(C)ccc2c1cn[nH]2)N([C@@H]1CC[N@H+](CC1)CC)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)/p+1/fC34H41ClFN8O/h40,42H/q+1

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)/p+1

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:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;/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;3.3544,3.0823,0;4.6842,4.1967,0;1.7354,-3.7588,0;3.473,-3.7614,0;2.7088,3.8528,0;4.0386,4.9671,0;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;.3387,5.2731,0;5.2056,1.0084,0;1.3238,5.1007,0;-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;3.526,2.6127,0;2.9214,2.8322,0;5.0062,4.5792,0;5.1166,3.9456,0;1.5638,-4.2284,0;1.2432,-3.6713,0;3.9656,-3.6758,0;3.6425,-4.2318,0;2.3879,3.4693,0;2.2749,4.1013,0;3.8697,5.4377,0;4.4722,5.216,0;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;.2525,4.7805,0;.4249,5.7656,0;-.1538,5.3592,0;5.4554,1.4415,0;5.6386,.7586,0;4.9557,.5754,0;1.4099,5.5932,0;1.2376,4.6082,0;-2.5213,4.7328,0;3.0489,5.2991,0;

Duplicates CHEMBL5187482_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187482_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187482_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187482_p7.sdf

Formula	C₃₄H₄₁ClFN₈O
MW	632.2
InChIKey	UFZKRNALHGQDON-HKPSWWERNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	86
Number_Heavy_Atoms	45
Number_Rings	7
Number_Bonds	92
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.92
logP	5.9643
PSA	85.69
MR	190.915
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	206.72921
PM7_Total_Energy_ev	-7238.02898
PM7_Electronic_Energy_ev	-78920.2194
PM7_Dipole_Debye	31.53357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.138
PM7_LUMO_Energy_ev	-3.805
PM7_COSMO_Area_square_ang	611.67
PM7_COSMO_Volue_cubic_ang	758.33
PM7_Electron_Affinity_ev	3.805
PM7_Ionization_Energy_ev	10.138
PM7_Energy_Gap_ev	6.333
PM7_Global_Hardness_ev	3.1665
PM7_Global_Softness_ev	0.31580609505763463
PM7_Chemical_Potential_ev	-6.9715
PM7_Electronigativity_ev	6.9715
PM7_Back_Donation_Energy_ev	-0.791625
PM7_Electrophilicity_ev	7.674374269698405
OPENEYE_Name	1-[7-[6-chloro-2-[(1-ethylpiperidin-1-ium-4-yl)-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(C5CC[NH+](CC5)CC)C)N6CCC7(CC6)CN(C7)C(=O)C=C)F
Canonical_SMILES	C=CC(=O)N1CC2(C1)CCN(CC2)c1nc(nc2c1cc(Cl)c(c2F)c1c(C)ccc2c1cn[nH]2)N([C@@H]1CC[N@H+](CC1)CC)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)/p+1/fC34H41ClFN8O/h40,42H/q+1
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)/p+1
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:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;/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;3.3544,3.0823,0;4.6842,4.1967,0;1.7354,-3.7588,0;3.473,-3.7614,0;2.7088,3.8528,0;4.0386,4.9671,0;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;.3387,5.2731,0;5.2056,1.0084,0;1.3238,5.1007,0;-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;3.526,2.6127,0;2.9214,2.8322,0;5.0062,4.5792,0;5.1166,3.9456,0;1.5638,-4.2284,0;1.2432,-3.6713,0;3.9656,-3.6758,0;3.6425,-4.2318,0;2.3879,3.4693,0;2.2749,4.1013,0;3.8697,5.4377,0;4.4722,5.216,0;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;.2525,4.7805,0;.4249,5.7656,0;-.1538,5.3592,0;5.4554,1.4415,0;5.6386,.7586,0;4.9557,.5754,0;1.4099,5.5932,0;1.2376,4.6082,0;-2.5213,4.7328,0;3.0489,5.2991,0;
Duplicates	CHEMBL5187482_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187482_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187482_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187482_p7.sdf