CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194515 (2537132)

Formula C₂₇H₂₆NO₄P

MW 459.48

InChIKey YAWJBBJITLHUFB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.48

logP 6.373

PSA 67.46

MR 132.87

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.921

PM7_Total_Energy_ev -5210.58067

PM7_Electronic_Energy_ev -48236.54544

PM7_Dipole_Debye 5.04572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.916

PM7_LUMO_Energy_ev -1.527

PM7_COSMO_Area_square_ang 434.66

PM7_COSMO_Volue_cubic_ang 530.94

PM7_Electron_Affinity_ev 1.527

PM7_Ionization_Energy_ev 8.916

PM7_Energy_Gap_ev 7.389

PM7_Global_Hardness_ev 3.6945

PM7_Global_Softness_ev 0.2706726214643389

PM7_Chemical_Potential_ev -5.2215

PM7_Electronigativity_ev 5.2215

PM7_Back_Donation_Energy_ev -0.923625

PM7_Electrophilicity_ev 3.6898176004872107

OPENEYE_Name 4-diethoxyphosphoryl-6-(3-methoxyphenyl)-7~{H}-indeno[2,1-c]quinoline

SMILES c1ccc2c(c1)-c3c4cccc(c4nc(c3C2)c5cccc(c5)OC)P(=O)(OCC)OCC

Canonical_SMILES CCOP(=O)(c1cccc2c1nc(c1cccc(c1)OC)c1c2c2ccccc2C1)OCC

InChI 1/C27H26NO4P/c1-4-31-33(29,32-5-2)24-15-9-14-22-25-21-13-7-6-10-18(21)17-23(25)26(28-27(22)24)19-11-8-12-20(16-19)30-3/h6-16H,4-5,17H2,1-3H3

InChI_3D 1S/C27H26NO4P/c1-4-31-33(29,32-5-2)24-15-9-14-22-25-21-13-7-6-10-18(21)17-23(25)26(28-27(22)24)19-11-8-12-20(16-19)30-3/h6-16H,4-5,17H2,1-3H3

AuxInfo 1/0/N:23,24,25,26,27,2,1,4,3,8,7,9,6,5,10,11,22,16,13,19,14,12,17,20,15,21,18,28,29,30,31,32,33/E:(1,2)(4,5)(31,32)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;d4;s2;s4;s3;;s5;s7d11;d6;d12s14;d8s14;s15;s12;d9s11;d10s18;s13d17;s16s17;;;;s23;s24;d18s21;;s19s25;s26;s27;s20d29s31s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:-6.1172,-1.5142,0;-6.1155,-2.5317,0;-.8777,.4983,0;-2.6063,-6.2849,0;-1.741,-.0093,0;-5.2387,-1.0093,0;-2.6011,-5.2849,0;-5.24,-3.0345,0;-1.7369,-6.7895,0;;-.866,-5.2888,0;-1.7352,-1.0093,0;-1.7354,-4.7843,0;-4.3639,-1.5167,0;-2.6076,-1.5144,0;-4.367,-2.5302,0;-2.6096,-2.528,0;-.8634,-1.5098,0;-.8623,-6.294,0;.0036,-1.0051,0;-1.7341,-3.0343,0;-3.4873,-3.0381,0;2.3621,1.1014,0;3.4748,-2.9927,0;.8697,-6.2978,0;1.8652,.2336,0;2.607,-2.4958,0;-.8562,-2.5284,0;.3745,-2.3698,0;.0026,-6.7959,0;1.3683,-.6342,0;1.7392,-1.9989,0;.8714,-1.502,0;-6.5502,-1.2641,0;-6.548,-2.7826,0;-.8815,.9983,0;-3.0402,-6.5333,0;-2.1757,.2377,0;-5.2377,-.5093,0;-3.0336,-5.034,0;-5.2394,-3.5345,0;-1.7394,-7.2894,0;.4317,.2523,0;-.4332,-5.0385,0;-3.1652,-3.4205,0;-3.8083,-3.4214,0;1.9282,1.3499,0;2.796,.853,0;2.6106,1.5353,0;3.2264,-3.4266,0;3.7233,-2.5588,0;3.9087,-3.2411,0;.6207,-5.8642,0;1.1188,-6.7314,0;1.3033,-6.0488,0;2.2991,-.0148,0;1.4313,.4821,0;2.3586,-2.9297,0;2.8555,-2.0619,0;

Duplicates CHEMBL5194515

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194515.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194515.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194515.sdf

Formula	C₂₇H₂₆NO₄P
MW	459.48
InChIKey	YAWJBBJITLHUFB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.48
logP	6.373
PSA	67.46
MR	132.87
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.921
PM7_Total_Energy_ev	-5210.58067
PM7_Electronic_Energy_ev	-48236.54544
PM7_Dipole_Debye	5.04572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.916
PM7_LUMO_Energy_ev	-1.527
PM7_COSMO_Area_square_ang	434.66
PM7_COSMO_Volue_cubic_ang	530.94
PM7_Electron_Affinity_ev	1.527
PM7_Ionization_Energy_ev	8.916
PM7_Energy_Gap_ev	7.389
PM7_Global_Hardness_ev	3.6945
PM7_Global_Softness_ev	0.2706726214643389
PM7_Chemical_Potential_ev	-5.2215
PM7_Electronigativity_ev	5.2215
PM7_Back_Donation_Energy_ev	-0.923625
PM7_Electrophilicity_ev	3.6898176004872107
OPENEYE_Name	4-diethoxyphosphoryl-6-(3-methoxyphenyl)-7~{H}-indeno[2,1-c]quinoline
SMILES	c1ccc2c(c1)-c3c4cccc(c4nc(c3C2)c5cccc(c5)OC)P(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)(c1cccc2c1nc(c1cccc(c1)OC)c1c2c2ccccc2C1)OCC
InChI	1/C27H26NO4P/c1-4-31-33(29,32-5-2)24-15-9-14-22-25-21-13-7-6-10-18(21)17-23(25)26(28-27(22)24)19-11-8-12-20(16-19)30-3/h6-16H,4-5,17H2,1-3H3
InChI_3D	1S/C27H26NO4P/c1-4-31-33(29,32-5-2)24-15-9-14-22-25-21-13-7-6-10-18(21)17-23(25)26(28-27(22)24)19-11-8-12-20(16-19)30-3/h6-16H,4-5,17H2,1-3H3
AuxInfo	1/0/N:23,24,25,26,27,2,1,4,3,8,7,9,6,5,10,11,22,16,13,19,14,12,17,20,15,21,18,28,29,30,31,32,33/E:(1,2)(4,5)(31,32)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;d4;s2;s4;s3;;s5;s7d11;d6;d12s14;d8s14;s15;s12;d9s11;d10s18;s13d17;s16s17;;;;s23;s24;d18s21;;s19s25;s26;s27;s20d29s31s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:-6.1172,-1.5142,0;-6.1155,-2.5317,0;-.8777,.4983,0;-2.6063,-6.2849,0;-1.741,-.0093,0;-5.2387,-1.0093,0;-2.6011,-5.2849,0;-5.24,-3.0345,0;-1.7369,-6.7895,0;;-.866,-5.2888,0;-1.7352,-1.0093,0;-1.7354,-4.7843,0;-4.3639,-1.5167,0;-2.6076,-1.5144,0;-4.367,-2.5302,0;-2.6096,-2.528,0;-.8634,-1.5098,0;-.8623,-6.294,0;.0036,-1.0051,0;-1.7341,-3.0343,0;-3.4873,-3.0381,0;2.3621,1.1014,0;3.4748,-2.9927,0;.8697,-6.2978,0;1.8652,.2336,0;2.607,-2.4958,0;-.8562,-2.5284,0;.3745,-2.3698,0;.0026,-6.7959,0;1.3683,-.6342,0;1.7392,-1.9989,0;.8714,-1.502,0;-6.5502,-1.2641,0;-6.548,-2.7826,0;-.8815,.9983,0;-3.0402,-6.5333,0;-2.1757,.2377,0;-5.2377,-.5093,0;-3.0336,-5.034,0;-5.2394,-3.5345,0;-1.7394,-7.2894,0;.4317,.2523,0;-.4332,-5.0385,0;-3.1652,-3.4205,0;-3.8083,-3.4214,0;1.9282,1.3499,0;2.796,.853,0;2.6106,1.5353,0;3.2264,-3.4266,0;3.7233,-2.5588,0;3.9087,-3.2411,0;.6207,-5.8642,0;1.1188,-6.7314,0;1.3033,-6.0488,0;2.2991,-.0148,0;1.4313,.4821,0;2.3586,-2.9297,0;2.8555,-2.0619,0;
Duplicates	CHEMBL5194515
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194515.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194515.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194515.sdf