CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195960_p7 (2538708)

Formula C₃₃H₃₀ClN₄O₄

MW 582.08

InChIKey BSTSZVBDCBPMCL-ZUVNSKMONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.42

logP 4.99988

PSA 125.1

MR 162.809

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.13059

PM7_Total_Energy_ev -6642.40799

PM7_Electronic_Energy_ev -66056.80576

PM7_Dipole_Debye 16.97226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.688

PM7_LUMO_Energy_ev -3.737

PM7_COSMO_Area_square_ang 559.03

PM7_COSMO_Volue_cubic_ang 691.04

PM7_Electron_Affinity_ev 3.737

PM7_Ionization_Energy_ev 10.688

PM7_Energy_Gap_ev 6.951

PM7_Global_Hardness_ev 3.4755

PM7_Global_Softness_ev 0.28772838440512155

PM7_Chemical_Potential_ev -7.2125

PM7_Electronigativity_ev 7.2125

PM7_Back_Donation_Energy_ev -0.868875

PM7_Electrophilicity_ev 7.483837757157244

OPENEYE_Name [5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxy-phenyl]methyl-[2-hydroxy-1-(hydroxymethyl)-1-methyl-ethyl]ammonium

SMILES C(#N)c1cccc(c1)COc2cc(c(cc2C[NH2+]C(C)(CO)CO)Cl)Oc3c4cccc(c4ncn3)c5ccccc5

Canonical_SMILES OCC([NH2+]Cc1cc(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/p+1/fC33H30ClN4O4/h38H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/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;7.2891,-5.3848,0;6.0654,-3.5133,0;3.4621,-5.0017,0;8.6568,-5.0249,0;8.2969,-3.6573,0;7.793,-4.521,0;1.7046,-9.0041,0;2.6012,1.5123,0;3.4748,.0023,0;6.9292,-4.0172,0;9.5206,-5.5288,0;8.8007,-2.7935,0;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;7.721,-5.6367,0;6.8572,-5.1329,0;7.0372,-5.8167,0;5.8135,-3.9452,0;6.3174,-3.0814,0;3.7108,-5.4354,0;3.2134,-4.5679,0;8.9087,-4.593,0;8.4048,-5.4568,0;7.865,-3.4053,0;8.7288,-3.9092,0;6.6773,-4.449,0;9.9547,-5.2807,0;8.5527,-2.3593,0;7.1812,-3.5853,0;

Duplicates CHEMBL5195960_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195960_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195960_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195960_p7.sdf

Formula	C₃₃H₃₀ClN₄O₄
MW	582.08
InChIKey	BSTSZVBDCBPMCL-ZUVNSKMONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.42
logP	4.99988
PSA	125.1
MR	162.809
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.13059
PM7_Total_Energy_ev	-6642.40799
PM7_Electronic_Energy_ev	-66056.80576
PM7_Dipole_Debye	16.97226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.688
PM7_LUMO_Energy_ev	-3.737
PM7_COSMO_Area_square_ang	559.03
PM7_COSMO_Volue_cubic_ang	691.04
PM7_Electron_Affinity_ev	3.737
PM7_Ionization_Energy_ev	10.688
PM7_Energy_Gap_ev	6.951
PM7_Global_Hardness_ev	3.4755
PM7_Global_Softness_ev	0.28772838440512155
PM7_Chemical_Potential_ev	-7.2125
PM7_Electronigativity_ev	7.2125
PM7_Back_Donation_Energy_ev	-0.868875
PM7_Electrophilicity_ev	7.483837757157244
OPENEYE_Name	[5-chloro-2-[(3-cyanophenyl)methoxy]-4-(8-phenylquinazolin-4-yl)oxy-phenyl]methyl-[2-hydroxy-1-(hydroxymethyl)-1-methyl-ethyl]ammonium
SMILES	C(#N)c1cccc(c1)COc2cc(c(cc2C[NH2+]C(C)(CO)CO)Cl)Oc3c4cccc(c4ncn3)c5ccccc5
Canonical_SMILES	OCC([NH2+]Cc1cc(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/p+1/fC33H30ClN4O4/h38H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s37;/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;7.2891,-5.3848,0;6.0654,-3.5133,0;3.4621,-5.0017,0;8.6568,-5.0249,0;8.2969,-3.6573,0;7.793,-4.521,0;1.7046,-9.0041,0;2.6012,1.5123,0;3.4748,.0023,0;6.9292,-4.0172,0;9.5206,-5.5288,0;8.8007,-2.7935,0;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;7.721,-5.6367,0;6.8572,-5.1329,0;7.0372,-5.8167,0;5.8135,-3.9452,0;6.3174,-3.0814,0;3.7108,-5.4354,0;3.2134,-4.5679,0;8.9087,-4.593,0;8.4048,-5.4568,0;7.865,-3.4053,0;8.7288,-3.9092,0;6.6773,-4.449,0;9.9547,-5.2807,0;8.5527,-2.3593,0;7.1812,-3.5853,0;
Duplicates	CHEMBL5195960_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195960_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195960_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195960_p7.sdf