CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191000_p7 (2533270)

Formula C₃₀H₃₄ClFN₇O₂

MW 579.1

InChIKey HSHKRDOHMZJFHJ-WRTFHHEBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 8

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 4.71

logP 3.415

PSA 91.68

MR 167.273

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.38003

PM7_Total_Energy_ev -6760.32116

PM7_Electronic_Energy_ev -67313.93374

PM7_Dipole_Debye 30.22059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.293

PM7_LUMO_Energy_ev -4.309

PM7_COSMO_Area_square_ang 566.3

PM7_COSMO_Volue_cubic_ang 681.85

PM7_Electron_Affinity_ev 4.309

PM7_Ionization_Energy_ev 10.293

PM7_Energy_Gap_ev 5.984

PM7_Global_Hardness_ev 2.992

PM7_Global_Softness_ev 0.3342245989304813

PM7_Chemical_Potential_ev -7.301

PM7_Electronigativity_ev 7.301

PM7_Back_Donation_Energy_ev -0.748

PM7_Electrophilicity_ev 8.907854445187166

OPENEYE_Name 2-[6-chloro-8-fluoro-7-(5-methyl-1~{H}-indazol-4-yl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-2-yl]oxyethyl-dimethyl-ammonium

SMILES c1cc2c(cn[nH]2)c(c1C)c3c(c4c(cc3Cl)c(nc(n4)OCC[NH+](C)C)N5CCC6(CC5)CN(C6)C(=O)C=C)F

Canonical_SMILES C=CC(=O)N1CC2(C1)CCN(CC2)c1nc(OCC[NH+](C)C)nc2c1cc(Cl)c(c2F)c1c(C)ccc2c1cn[nH]2

InChI 1/C30H33ClFN7O2/c1-5-23(40)39-16-30(17-39)8-10-38(11-9-30)28-19-14-21(31)25(24-18(2)6-7-22-20(24)15-33-36-22)26(32)27(19)34-29(35-28)41-13-12-37(3)4/h5-7,14-15H,1,8-13,16-17H2,2-4H3,(H,33,36)/p+1/fC30H34ClFN7O2/h36-37H/q+1

InChI_3D 1S/C30H33ClFN7O2/c1-5-23(40)39-16-30(17-39)8-10-38(11-9-30)28-19-14-21(31)25(24-18(2)6-7-22-20(24)15-33-36-22)26(32)27(19)34-29(35-28)41-13-12-37(3)4/h5-7,14-15H,1,8-13,16-17H2,2-4H3,(H,33,36)/p+1

AuxInfo 1/1/N:16,26,27,28,17,1,2,19,20,21,22,29,30,3,4,23,24,9,5,6,13,11,18,7,8,12,10,14,15,25,41,40,31,32,33,34,37,35,36,38,39/E:(3,4)(8,9)(10,11)(16,17)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s6;s7;s1d7;s5;s2d6;s8d10;s3d8;s5;;;d16;s17;;;s19;s20;;;s19s20s23s24;s9;;;;s29;d4;s10d15;d14s15;s11s31;s14s21s22;s18s23s24;s27s28s29;d18;s15s30;s12;s13;s1;s2;s3;s4;s16;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s34;s37;/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;1.7354,-3.7588,0;3.473,-3.7614,0;1.7369,-2.7532,0;3.4745,-2.7558,0;1.8886,-4.9701,0;3.3107,-4.9722,0;2.6007,-4.26,0;-2.3766,.3704,0;5.3384,4.5085,0;4.3381,5.5082,0;4.3387,3.5082,0;4.3391,2.5082,0;-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;4.3384,4.5082,0;1.7303,-7.1808,0;4.3394,1.5082,0;.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;1.5638,-4.2284,0;1.2432,-3.6713,0;3.9656,-3.6758,0;3.6425,-4.2318,0;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;-1.8766,.3728,0;-2.8766,.3679,0;-2.3742,-.1296,0;5.3386,4.0085,0;5.3383,5.0085,0;5.8384,4.5086,0;4.8381,5.5083,0;3.8381,5.508,0;4.338,6.0082,0;4.8387,3.5083,0;3.8387,3.508,0;4.8391,2.5083,0;3.8391,2.508,0;-2.5213,4.7328,0;3.8384,4.508,0;

Duplicates CHEMBL5191000_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191000_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191000_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191000_p7.sdf

Formula	C₃₀H₃₄ClFN₇O₂
MW	579.1
InChIKey	HSHKRDOHMZJFHJ-WRTFHHEBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	8
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	4.71
logP	3.415
PSA	91.68
MR	167.273
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.38003
PM7_Total_Energy_ev	-6760.32116
PM7_Electronic_Energy_ev	-67313.93374
PM7_Dipole_Debye	30.22059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.293
PM7_LUMO_Energy_ev	-4.309
PM7_COSMO_Area_square_ang	566.3
PM7_COSMO_Volue_cubic_ang	681.85
PM7_Electron_Affinity_ev	4.309
PM7_Ionization_Energy_ev	10.293
PM7_Energy_Gap_ev	5.984
PM7_Global_Hardness_ev	2.992
PM7_Global_Softness_ev	0.3342245989304813
PM7_Chemical_Potential_ev	-7.301
PM7_Electronigativity_ev	7.301
PM7_Back_Donation_Energy_ev	-0.748
PM7_Electrophilicity_ev	8.907854445187166
OPENEYE_Name	2-[6-chloro-8-fluoro-7-(5-methyl-1~{H}-indazol-4-yl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-2-yl]oxyethyl-dimethyl-ammonium
SMILES	c1cc2c(cn[nH]2)c(c1C)c3c(c4c(cc3Cl)c(nc(n4)OCC[NH+](C)C)N5CCC6(CC5)CN(C6)C(=O)C=C)F
Canonical_SMILES	C=CC(=O)N1CC2(C1)CCN(CC2)c1nc(OCC[NH+](C)C)nc2c1cc(Cl)c(c2F)c1c(C)ccc2c1cn[nH]2
InChI	1/C30H33ClFN7O2/c1-5-23(40)39-16-30(17-39)8-10-38(11-9-30)28-19-14-21(31)25(24-18(2)6-7-22-20(24)15-33-36-22)26(32)27(19)34-29(35-28)41-13-12-37(3)4/h5-7,14-15H,1,8-13,16-17H2,2-4H3,(H,33,36)/p+1/fC30H34ClFN7O2/h36-37H/q+1
InChI_3D	1S/C30H33ClFN7O2/c1-5-23(40)39-16-30(17-39)8-10-38(11-9-30)28-19-14-21(31)25(24-18(2)6-7-22-20(24)15-33-36-22)26(32)27(19)34-29(35-28)41-13-12-37(3)4/h5-7,14-15H,1,8-13,16-17H2,2-4H3,(H,33,36)/p+1
AuxInfo	1/1/N:16,26,27,28,17,1,2,19,20,21,22,29,30,3,4,23,24,9,5,6,13,11,18,7,8,12,10,14,15,25,41,40,31,32,33,34,37,35,36,38,39/E:(3,4)(8,9)(10,11)(16,17)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s6;s7;s1d7;s5;s2d6;s8d10;s3d8;s5;;;d16;s17;;;s19;s20;;;s19s20s23s24;s9;;;;s29;d4;s10d15;d14s15;s11s31;s14s21s22;s18s23s24;s27s28s29;d18;s15s30;s12;s13;s1;s2;s3;s4;s16;s16;s17;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s34;s37;/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;1.7354,-3.7588,0;3.473,-3.7614,0;1.7369,-2.7532,0;3.4745,-2.7558,0;1.8886,-4.9701,0;3.3107,-4.9722,0;2.6007,-4.26,0;-2.3766,.3704,0;5.3384,4.5085,0;4.3381,5.5082,0;4.3387,3.5082,0;4.3391,2.5082,0;-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;4.3384,4.5082,0;1.7303,-7.1808,0;4.3394,1.5082,0;.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;1.5638,-4.2284,0;1.2432,-3.6713,0;3.9656,-3.6758,0;3.6425,-4.2318,0;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;-1.8766,.3728,0;-2.8766,.3679,0;-2.3742,-.1296,0;5.3386,4.0085,0;5.3383,5.0085,0;5.8384,4.5086,0;4.8381,5.5083,0;3.8381,5.508,0;4.338,6.0082,0;4.8387,3.5083,0;3.8387,3.508,0;4.8391,2.5083,0;3.8391,2.508,0;-2.5213,4.7328,0;3.8384,4.508,0;
Duplicates	CHEMBL5191000_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191000_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191000_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191000_p7.sdf