CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186010_p7 (2527827)

Formula C₃₁H₃₆ClFN₇O₂

MW 593.12

InChIKey MRVYSGDOCNRLAC-KWBSZHFANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 83

Rotat_Bonds 9

Unbranched_Chain 4

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 5.2

logP 3.8051

PSA 91.68

MR 172.08

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.94673

PM7_Total_Energy_ev -6910.39265

PM7_Electronic_Energy_ev -69435.91212

PM7_Dipole_Debye 36.02783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.144

PM7_LUMO_Energy_ev -4.242

PM7_COSMO_Area_square_ang 587.63

PM7_COSMO_Volue_cubic_ang 701.14

PM7_Electron_Affinity_ev 4.242

PM7_Ionization_Energy_ev 10.144

PM7_Energy_Gap_ev 5.902

PM7_Global_Hardness_ev 2.951

PM7_Global_Softness_ev 0.3388681802778719

PM7_Chemical_Potential_ev -7.193

PM7_Electronigativity_ev 7.193

PM7_Back_Donation_Energy_ev -0.73775

PM7_Electrophilicity_ev 8.766392578786851

OPENEYE_Name 3-[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]oxypropyl-dimethyl-ammonium

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

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

InChI 1/C31H35ClFN7O2/c1-5-24(41)40-17-31(18-40)9-12-39(13-10-31)29-20-15-22(32)26(25-19(2)7-8-23-21(25)16-34-37-23)27(33)28(20)35-30(36-29)42-14-6-11-38(3)4/h5,7-8,15-16H,1,6,9-14,17-18H2,2-4H3,(H,34,37)/p+1/fC31H36ClFN7O2/h37-38H/q+1

InChI_3D 1S/C31H35ClFN7O2/c1-5-24(41)40-17-31(18-40)9-12-39(13-10-31)29-20-15-22(32)26(25-19(2)7-8-23-21(25)16-34-37-23)27(33)28(20)35-30(36-29)42-14-6-11-38(3)4/h5,7-8,15-16H,1,6,9-14,17-18H2,2-4H3,(H,34,37)/p+1

AuxInfo 1/1/N:16,26,27,28,17,29,1,2,19,20,30,21,22,31,3,4,23,24,9,5,6,13,11,18,7,8,12,10,14,15,25,42,41,32,33,34,35,38,36,37,39,40/E:(3,4)(9,10)(12,13)(17,18)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s6;s7;s1d7;s5;s2d6;s8d10;s3d8;s5;;;d16;s17;;;s19;s20;;;s19s20s23s24;s9;;;;s29;s29;d4;s10d15;d14s15;s11s32;s14s21s22;s18s23s24;s27s28s30;d18;s15s31;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;s31;s31;s35;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;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;5.3381,5.5085,0;4.3378,6.5082,0;4.3387,3.5082,0;4.3384,4.5082,0;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;4.3381,5.5082,0;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;5.3383,5.0085,0;5.338,6.0085,0;5.8381,5.5086,0;4.8378,6.5083,0;3.8378,6.508,0;4.3377,7.0082,0;4.8387,3.5083,0;3.8387,3.508,0;4.8384,4.5083,0;3.8384,4.508,0;4.8391,2.5083,0;3.8391,2.508,0;-2.5213,4.7328,0;3.8381,5.508,0;

Duplicates CHEMBL5186010_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186010_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186010_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186010_p7.sdf

Formula	C₃₁H₃₆ClFN₇O₂
MW	593.12
InChIKey	MRVYSGDOCNRLAC-KWBSZHFANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	83
Rotat_Bonds	9
Unbranched_Chain	4
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	5.2
logP	3.8051
PSA	91.68
MR	172.08
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.94673
PM7_Total_Energy_ev	-6910.39265
PM7_Electronic_Energy_ev	-69435.91212
PM7_Dipole_Debye	36.02783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.144
PM7_LUMO_Energy_ev	-4.242
PM7_COSMO_Area_square_ang	587.63
PM7_COSMO_Volue_cubic_ang	701.14
PM7_Electron_Affinity_ev	4.242
PM7_Ionization_Energy_ev	10.144
PM7_Energy_Gap_ev	5.902
PM7_Global_Hardness_ev	2.951
PM7_Global_Softness_ev	0.3388681802778719
PM7_Chemical_Potential_ev	-7.193
PM7_Electronigativity_ev	7.193
PM7_Back_Donation_Energy_ev	-0.73775
PM7_Electrophilicity_ev	8.766392578786851
OPENEYE_Name	3-[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]oxypropyl-dimethyl-ammonium
SMILES	c1cc2c(cn[nH]2)c(c1C)c3c(c4c(cc3Cl)c(nc(n4)OCCC[NH+](C)C)N5CCC6(CC5)CN(C6)C(=O)C=C)F
Canonical_SMILES	C=CC(=O)N1CC2(C1)CCN(CC2)c1nc(OCCC[NH+](C)C)nc2c1cc(Cl)c(c2F)c1c(C)ccc2c1cn[nH]2
InChI	1/C31H35ClFN7O2/c1-5-24(41)40-17-31(18-40)9-12-39(13-10-31)29-20-15-22(32)26(25-19(2)7-8-23-21(25)16-34-37-23)27(33)28(20)35-30(36-29)42-14-6-11-38(3)4/h5,7-8,15-16H,1,6,9-14,17-18H2,2-4H3,(H,34,37)/p+1/fC31H36ClFN7O2/h37-38H/q+1
InChI_3D	1S/C31H35ClFN7O2/c1-5-24(41)40-17-31(18-40)9-12-39(13-10-31)29-20-15-22(32)26(25-19(2)7-8-23-21(25)16-34-37-23)27(33)28(20)35-30(36-29)42-14-6-11-38(3)4/h5,7-8,15-16H,1,6,9-14,17-18H2,2-4H3,(H,34,37)/p+1
AuxInfo	1/1/N:16,26,27,28,17,29,1,2,19,20,30,21,22,31,3,4,23,24,9,5,6,13,11,18,7,8,12,10,14,15,25,42,41,32,33,34,35,38,36,37,39,40/E:(3,4)(9,10)(12,13)(17,18)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s6;s7;s1d7;s5;s2d6;s8d10;s3d8;s5;;;d16;s17;;;s19;s20;;;s19s20s23s24;s9;;;;s29;s29;d4;s10d15;d14s15;s11s32;s14s21s22;s18s23s24;s27s28s30;d18;s15s31;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;s31;s31;s35;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;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;5.3381,5.5085,0;4.3378,6.5082,0;4.3387,3.5082,0;4.3384,4.5082,0;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;4.3381,5.5082,0;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;5.3383,5.0085,0;5.338,6.0085,0;5.8381,5.5086,0;4.8378,6.5083,0;3.8378,6.508,0;4.3377,7.0082,0;4.8387,3.5083,0;3.8387,3.508,0;4.8384,4.5083,0;3.8384,4.508,0;4.8391,2.5083,0;3.8391,2.508,0;-2.5213,4.7328,0;3.8381,5.508,0;
Duplicates	CHEMBL5186010_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186010_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186010_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186010_p7.sdf