CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195960_p0 (2538707)

Formula C₃₃H₂₉ClN₄O₄

MW 581.07

InChIKey BSTSZVBDCBPMCL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.42

logP 6.41698

PSA 120.52

MR 161.551

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.66515

PM7_Total_Energy_ev -6634.55329

PM7_Electronic_Energy_ev -65127.35525

PM7_Dipole_Debye 7.53455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.192

PM7_LUMO_Energy_ev -1.413

PM7_COSMO_Area_square_ang 556.85

PM7_COSMO_Volue_cubic_ang 693.54

PM7_Electron_Affinity_ev 1.413

PM7_Ionization_Energy_ev 9.192

PM7_Energy_Gap_ev 7.779

PM7_Global_Hardness_ev 3.8895

PM7_Global_Softness_ev 0.2571024553284484

PM7_Chemical_Potential_ev -5.3025

PM7_Electronigativity_ev 5.3025

PM7_Back_Donation_Energy_ev -0.972375

PM7_Electrophilicity_ev 3.614411396066332

OPENEYE_Name 3-[[4-chloro-2-[[[2-hydroxy-1-(hydroxymethyl)-1-methyl-ethyl]amino]methyl]-5-(8-phenylquinazolin-4-yl)oxy-phenoxy]methyl]benzonitrile

SMILES C(#N)c1cccc(c1)COc2cc(c(cc2CNC(C)(CO)CO)Cl)Oc3c4cccc(c4ncn3)c5ccccc5

Canonical_SMILES OCC(NCc1cc(Cl)c(cc1OCc1cccc(c1)C#N)Oc1ncnc2c1cccc2c1ccccc1)(CO)C

InChI 1/C33H29ClN4O4/c1-33(19-39,20-40)38-17-25-14-28(34)30(15-29(25)41-18-23-8-5-7-22(13-23)16-35)42-32-27-12-6-11-26(31(27)36-21-37-32)24-9-3-2-4-10-24/h2-15,21,38-40H,17-20H2,1H3

InChI_3D 1S/C33H29ClN4O4/c1-33(19-39,20-40)38-17-25-14-28(34)30(15-29(25)41-18-23-8-5-7-22(13-23)16-35)42-32-27-12-6-11-26(31(27)36-21-37-32)24-9-3-2-4-10-24/h2-15,21,38-40H,17-20H2,1H3

AuxInfo 1/0/N:28,2,3,4,5,6,7,12,9,10,11,8,13,14,15,1,29,30,31,32,16,17,21,19,22,20,18,26,24,25,23,27,33,42,34,35,36,37,38,39,41,40/E:(3,4)(9,10)(19,20)(39,40)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;d6;s3;d4;s6;s5;;;;;s1s7d13;s8;d9s10;d11s19;d12s13;d14;d18s20;d15s22;s15;s14d25;s18;;s22;s21;;;s28s31s32;t1;d16s23;s16d27;s29s33;s31;s32;s25s27;s24s30;s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s37;s38;s39;/rC:1.7091,-8.0041,0;.8679,4.5239,0;1.7354,4.0264,0;.0004,4.0264,0;.8506,-5.4989,0;;.8505,-6.499,0;.8679,-.4977,0;1.7354,3.0212,0;.0004,3.0212,0;0,1.0056,0;1.7226,-4.999,0;2.5856,-6.5041,0;5.2047,-2.0042,0;3.4667,-3.0042,0;3.4735,1.0079,0;1.7135,-7.0041,0;1.7371,0,0;.8679,2.5135,0;.8679,1.5135,0;2.5946,-5.499,0;5.2017,-3.0094,0;1.7358,1.0056,0;4.3327,-3.5043,0;3.4697,-1.999,0;4.3387,-1.4939,0;2.6038,-.4989,0;5.9247,-5.0127,0;6.0654,-3.5133,0;3.4621,-5.0017,0;6.9203,-6.0171,0;7.9247,-5.0216,0;6.9247,-5.0171,0;1.7046,-9.0041,0;2.6012,1.5123,0;3.4748,.0023,0;6.9292,-4.0172,0;6.9158,-7.0171,0;8.9247,-5.0261,0;2.6037,-1.4989,0;4.3296,-4.5043,0;4.3418,-.4939,0;.8679,5.0239,0;2.1681,4.277,0;-.4322,4.277,0;.418,-5.2482,0;-.4326,-.2506,0;.4167,-6.7476,0;.8677,-.9977,0;2.1691,2.7725,0;-.4333,2.7725,0;-.4337,1.2543,0;1.7227,-4.499,0;3.0171,-6.7567,0;5.6392,-1.7568,0;3.0333,-3.2535,0;3.9064,1.258,0;5.927,-4.5127,0;5.9225,-5.5127,0;5.4248,-5.0104,0;5.8135,-3.9452,0;6.3174,-3.0814,0;3.7108,-5.4354,0;3.2134,-4.5679,0;6.4203,-6.0149,0;7.4203,-6.0194,0;7.927,-4.5216,0;7.9225,-5.5216,0;7.3633,-3.7691,0;6.4817,-7.2652,0;9.1767,-4.5942,0;

Duplicates CHEMBL5195960_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195960_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195960_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195960_p0.sdf

Formula	C₃₃H₂₉ClN₄O₄
MW	581.07
InChIKey	BSTSZVBDCBPMCL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.42
logP	6.41698
PSA	120.52
MR	161.551
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.66515
PM7_Total_Energy_ev	-6634.55329
PM7_Electronic_Energy_ev	-65127.35525
PM7_Dipole_Debye	7.53455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.192
PM7_LUMO_Energy_ev	-1.413
PM7_COSMO_Area_square_ang	556.85
PM7_COSMO_Volue_cubic_ang	693.54
PM7_Electron_Affinity_ev	1.413
PM7_Ionization_Energy_ev	9.192
PM7_Energy_Gap_ev	7.779
PM7_Global_Hardness_ev	3.8895
PM7_Global_Softness_ev	0.2571024553284484
PM7_Chemical_Potential_ev	-5.3025
PM7_Electronigativity_ev	5.3025
PM7_Back_Donation_Energy_ev	-0.972375
PM7_Electrophilicity_ev	3.614411396066332
OPENEYE_Name	3-[[4-chloro-2-[[[2-hydroxy-1-(hydroxymethyl)-1-methyl-ethyl]amino]methyl]-5-(8-phenylquinazolin-4-yl)oxy-phenoxy]methyl]benzonitrile
SMILES	C(#N)c1cccc(c1)COc2cc(c(cc2CNC(C)(CO)CO)Cl)Oc3c4cccc(c4ncn3)c5ccccc5
Canonical_SMILES	OCC(NCc1cc(Cl)c(cc1OCc1cccc(c1)C#N)Oc1ncnc2c1cccc2c1ccccc1)(CO)C
InChI	1/C33H29ClN4O4/c1-33(19-39,20-40)38-17-25-14-28(34)30(15-29(25)41-18-23-8-5-7-22(13-23)16-35)42-32-27-12-6-11-26(31(27)36-21-37-32)24-9-3-2-4-10-24/h2-15,21,38-40H,17-20H2,1H3
InChI_3D	1S/C33H29ClN4O4/c1-33(19-39,20-40)38-17-25-14-28(34)30(15-29(25)41-18-23-8-5-7-22(13-23)16-35)42-32-27-12-6-11-26(31(27)36-21-37-32)24-9-3-2-4-10-24/h2-15,21,38-40H,17-20H2,1H3
AuxInfo	1/0/N:28,2,3,4,5,6,7,12,9,10,11,8,13,14,15,1,29,30,31,32,16,17,21,19,22,20,18,26,24,25,23,27,33,42,34,35,36,37,38,39,41,40/E:(3,4)(9,10)(19,20)(39,40)/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;d6;s3;d4;s6;s5;;;;;s1s7d13;s8;d9s10;d11s19;d12s13;d14;d18s20;d15s22;s15;s14d25;s18;;s22;s21;;;s28s31s32;t1;d16s23;s16d27;s29s33;s31;s32;s25s27;s24s30;s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s37;s38;s39;/rC:1.7091,-8.0041,0;.8679,4.5239,0;1.7354,4.0264,0;.0004,4.0264,0;.8506,-5.4989,0;;.8505,-6.499,0;.8679,-.4977,0;1.7354,3.0212,0;.0004,3.0212,0;0,1.0056,0;1.7226,-4.999,0;2.5856,-6.5041,0;5.2047,-2.0042,0;3.4667,-3.0042,0;3.4735,1.0079,0;1.7135,-7.0041,0;1.7371,0,0;.8679,2.5135,0;.8679,1.5135,0;2.5946,-5.499,0;5.2017,-3.0094,0;1.7358,1.0056,0;4.3327,-3.5043,0;3.4697,-1.999,0;4.3387,-1.4939,0;2.6038,-.4989,0;5.9247,-5.0127,0;6.0654,-3.5133,0;3.4621,-5.0017,0;6.9203,-6.0171,0;7.9247,-5.0216,0;6.9247,-5.0171,0;1.7046,-9.0041,0;2.6012,1.5123,0;3.4748,.0023,0;6.9292,-4.0172,0;6.9158,-7.0171,0;8.9247,-5.0261,0;2.6037,-1.4989,0;4.3296,-4.5043,0;4.3418,-.4939,0;.8679,5.0239,0;2.1681,4.277,0;-.4322,4.277,0;.418,-5.2482,0;-.4326,-.2506,0;.4167,-6.7476,0;.8677,-.9977,0;2.1691,2.7725,0;-.4333,2.7725,0;-.4337,1.2543,0;1.7227,-4.499,0;3.0171,-6.7567,0;5.6392,-1.7568,0;3.0333,-3.2535,0;3.9064,1.258,0;5.927,-4.5127,0;5.9225,-5.5127,0;5.4248,-5.0104,0;5.8135,-3.9452,0;6.3174,-3.0814,0;3.7108,-5.4354,0;3.2134,-4.5679,0;6.4203,-6.0149,0;7.4203,-6.0194,0;7.927,-4.5216,0;7.9225,-5.5216,0;7.3633,-3.7691,0;6.4817,-7.2652,0;9.1767,-4.5942,0;
Duplicates	CHEMBL5195960_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195960_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195960_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195960_p0.sdf