CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191000_p0 (2533269)

Formula C₃₀H₃₃ClFN₇O₂

MW 578.09

InChIKey HSHKRDOHMZJFHJ-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 8

Unbranched_Chain 3

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 1

XLogP3 0

XLogP 4.71

logP 4.8321

PSA 90.48

MR 166.016

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.51448

PM7_Total_Energy_ev -6753.45319

PM7_Electronic_Energy_ev -66884.62905

PM7_Dipole_Debye 2.4024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev -1.538

PM7_COSMO_Area_square_ang 564.13

PM7_COSMO_Volue_cubic_ang 677.89

PM7_Electron_Affinity_ev 1.538

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 7.313

PM7_Global_Hardness_ev 3.6565

PM7_Global_Softness_ev 0.2734855736359907

PM7_Chemical_Potential_ev -5.1945

PM7_Electronigativity_ev 5.1945

PM7_Back_Donation_Energy_ev -0.914125

PM7_Electrophilicity_ev 3.689707404621906

OPENEYE_Name 1-[7-[6-chloro-2-[2-(dimethylamino)ethoxy]-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)OCCN(C)C)N5CCC6(CC5)CN(C6)C(=O)C=C)F

Canonical_SMILES C=CC(=O)N1CC2(C1)CCN(CC2)c1nc(OCCN(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)/f/h36H

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)

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:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.4723,5.0079,0;5.2043,5.0084,0;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;3.2224,4.5748,0;3.7221,5.441,0;3.0392,5.2578,0;4.9542,5.4414,0;5.4544,4.5755,0;5.6372,5.2586,0;3.8387,3.508,0;4.8387,3.5083,0;4.8391,2.5083,0;3.8391,2.508,0;-2.5213,4.7328,0;

Duplicates CHEMBL5191000_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191000_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191000_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191000_p0.sdf

Formula	C₃₀H₃₃ClFN₇O₂
MW	578.09
InChIKey	HSHKRDOHMZJFHJ-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	8
Unbranched_Chain	3
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	1
XLogP3	0
XLogP	4.71
logP	4.8321
PSA	90.48
MR	166.016
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.51448
PM7_Total_Energy_ev	-6753.45319
PM7_Electronic_Energy_ev	-66884.62905
PM7_Dipole_Debye	2.4024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	-1.538
PM7_COSMO_Area_square_ang	564.13
PM7_COSMO_Volue_cubic_ang	677.89
PM7_Electron_Affinity_ev	1.538
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	7.313
PM7_Global_Hardness_ev	3.6565
PM7_Global_Softness_ev	0.2734855736359907
PM7_Chemical_Potential_ev	-5.1945
PM7_Electronigativity_ev	5.1945
PM7_Back_Donation_Energy_ev	-0.914125
PM7_Electrophilicity_ev	3.689707404621906
OPENEYE_Name	1-[7-[6-chloro-2-[2-(dimethylamino)ethoxy]-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)OCCN(C)C)N5CCC6(CC5)CN(C6)C(=O)C=C)F
Canonical_SMILES	C=CC(=O)N1CC2(C1)CCN(CC2)c1nc(OCCN(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)/f/h36H
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)
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:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.4723,5.0079,0;5.2043,5.0084,0;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;3.2224,4.5748,0;3.7221,5.441,0;3.0392,5.2578,0;4.9542,5.4414,0;5.4544,4.5755,0;5.6372,5.2586,0;3.8387,3.508,0;4.8387,3.5083,0;4.8391,2.5083,0;3.8391,2.508,0;-2.5213,4.7328,0;
Duplicates	CHEMBL5191000_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191000_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191000_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191000_p0.sdf