CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196761_p7 (2539586)

Formula C₃₃H₃₈ClFN₇O₂

MW 619.16

InChIKey RVKGDPDSBPTFQH-RCWGSLBYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 82

Number_Heavy_Atoms 44

Number_Rings 7

Number_Bonds 88

Rotat_Bonds 8

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 5.75

logP 4.3377

PSA 91.68

MR 179.618

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.69194

PM7_Total_Energy_ev -7183.09044

PM7_Electronic_Energy_ev -78001.9785

PM7_Dipole_Debye 18.81508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.836

PM7_LUMO_Energy_ev -4.24

PM7_COSMO_Area_square_ang 578.31

PM7_COSMO_Volue_cubic_ang 743.62

PM7_Electron_Affinity_ev 4.24

PM7_Ionization_Energy_ev 10.836

PM7_Energy_Gap_ev 6.596

PM7_Global_Hardness_ev 3.298

PM7_Global_Softness_ev 0.30321406913280774

PM7_Chemical_Potential_ev -7.538

PM7_Electronigativity_ev 7.538

PM7_Back_Donation_Energy_ev -0.8245

PM7_Electrophilicity_ev 8.614530624620983

OPENEYE_Name [1-[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]oxycyclobutyl]methyl-dimethyl-ammonium

SMILES c1cc2c(cn[nH]2)c(c1C)c3c(c4c(cc3Cl)c(nc(n4)OC5(CCC5)C[NH+](C)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)OC1(CCC1)C[NH+](C)C

InChI 1/C33H37ClFN7O2/c1-5-25(43)42-17-32(18-42)11-13-41(14-12-32)30-21-15-23(34)27(26-20(2)7-8-24-22(26)16-36-39-24)28(35)29(21)37-31(38-30)44-33(9-6-10-33)19-40(3)4/h5,7-8,15-16H,1,6,9-14,17-19H2,2-4H3,(H,36,39)/p+1/fC33H38ClFN7O2/h39-40H/q+1

InChI_3D 1S/C33H37ClFN7O2/c1-5-25(43)42-17-32(18-42)11-13-41(14-12-32)30-21-15-23(34)27(26-20(2)7-8-24-22(26)16-36-39-24)28(35)29(21)37-31(38-30)44-33(9-6-10-33)19-40(3)4/h5,7-8,15-16H,1,6,9-14,17-19H2,2-4H3,(H,36,39)/p+1

AuxInfo 1/1/N:16,30,31,32,17,19,1,2,20,21,22,23,24,25,3,4,26,27,33,9,5,6,13,11,18,7,8,12,10,14,15,28,29,44,43,34,35,36,37,40,38,39,41,42/E:(3,4)(9,10)(11,12)(13,14)(17,18)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s6;s7;s1d7;s5;s2d6;s8d10;s3d8;s5;;;d16;s17;;s19;s19;;;s22;s23;;;s22s23s26s27;s20s21;s9;;;s29;d4;s10d15;d14s15;s11s34;s14s24s25;s18s26s27;s31s32s33;d18;s15s29;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;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s37;s40;/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;3.3385,4.2579,0;4.3385,4.2582,0;3.3388,3.2579,0;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;4.3388,3.2582,0;-2.3766,.3704,0;7.0885,4.259,0;8.0888,3.2593,0;6.0888,3.2587,0;-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;7.0888,3.259,0;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;2.8385,4.2577,0;3.3384,4.7579,0;4.3384,4.7582,0;4.8385,4.2583,0;3.339,2.7579,0;2.8388,3.2577,0;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;6.5885,4.2589,0;7.5885,4.2592,0;7.0884,4.759,0;8.0887,3.7593,0;8.089,2.7593,0;8.5888,3.2595,0;6.0887,3.7587,0;6.089,2.7587,0;-2.5213,4.7328,0;7.089,2.759,0;

Duplicates CHEMBL5196761_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196761_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196761_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196761_p7.sdf

Formula	C₃₃H₃₈ClFN₇O₂
MW	619.16
InChIKey	RVKGDPDSBPTFQH-RCWGSLBYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	82
Number_Heavy_Atoms	44
Number_Rings	7
Number_Bonds	88
Rotat_Bonds	8
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	5.75
logP	4.3377
PSA	91.68
MR	179.618
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.69194
PM7_Total_Energy_ev	-7183.09044
PM7_Electronic_Energy_ev	-78001.9785
PM7_Dipole_Debye	18.81508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.836
PM7_LUMO_Energy_ev	-4.24
PM7_COSMO_Area_square_ang	578.31
PM7_COSMO_Volue_cubic_ang	743.62
PM7_Electron_Affinity_ev	4.24
PM7_Ionization_Energy_ev	10.836
PM7_Energy_Gap_ev	6.596
PM7_Global_Hardness_ev	3.298
PM7_Global_Softness_ev	0.30321406913280774
PM7_Chemical_Potential_ev	-7.538
PM7_Electronigativity_ev	7.538
PM7_Back_Donation_Energy_ev	-0.8245
PM7_Electrophilicity_ev	8.614530624620983
OPENEYE_Name	[1-[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]oxycyclobutyl]methyl-dimethyl-ammonium
SMILES	c1cc2c(cn[nH]2)c(c1C)c3c(c4c(cc3Cl)c(nc(n4)OC5(CCC5)C[NH+](C)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)OC1(CCC1)C[NH+](C)C
InChI	1/C33H37ClFN7O2/c1-5-25(43)42-17-32(18-42)11-13-41(14-12-32)30-21-15-23(34)27(26-20(2)7-8-24-22(26)16-36-39-24)28(35)29(21)37-31(38-30)44-33(9-6-10-33)19-40(3)4/h5,7-8,15-16H,1,6,9-14,17-19H2,2-4H3,(H,36,39)/p+1/fC33H38ClFN7O2/h39-40H/q+1
InChI_3D	1S/C33H37ClFN7O2/c1-5-25(43)42-17-32(18-42)11-13-41(14-12-32)30-21-15-23(34)27(26-20(2)7-8-24-22(26)16-36-39-24)28(35)29(21)37-31(38-30)44-33(9-6-10-33)19-40(3)4/h5,7-8,15-16H,1,6,9-14,17-19H2,2-4H3,(H,36,39)/p+1
AuxInfo	1/1/N:16,30,31,32,17,19,1,2,20,21,22,23,24,25,3,4,26,27,33,9,5,6,13,11,18,7,8,12,10,14,15,28,29,44,43,34,35,36,37,40,38,39,41,42/E:(3,4)(9,10)(11,12)(13,14)(17,18)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s6;s7;s1d7;s5;s2d6;s8d10;s3d8;s5;;;d16;s17;;s19;s19;;;s22;s23;;;s22s23s26s27;s20s21;s9;;;s29;d4;s10d15;d14s15;s11s34;s14s24s25;s18s26s27;s31s32s33;d18;s15s29;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;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s37;s40;/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;3.3385,4.2579,0;4.3385,4.2582,0;3.3388,3.2579,0;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;4.3388,3.2582,0;-2.3766,.3704,0;7.0885,4.259,0;8.0888,3.2593,0;6.0888,3.2587,0;-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;7.0888,3.259,0;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;2.8385,4.2577,0;3.3384,4.7579,0;4.3384,4.7582,0;4.8385,4.2583,0;3.339,2.7579,0;2.8388,3.2577,0;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;6.5885,4.2589,0;7.5885,4.2592,0;7.0884,4.759,0;8.0887,3.7593,0;8.089,2.7593,0;8.5888,3.2595,0;6.0887,3.7587,0;6.089,2.7587,0;-2.5213,4.7328,0;7.089,2.759,0;
Duplicates	CHEMBL5196761_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196761_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196761_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196761_p7.sdf