CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185300 (2527074)

Formula C₂₇H₂₄NO₅P

MW 473.46

InChIKey VJOOIPKOYWFKGL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.96

logP 6.0132

PSA 84.53

MR 133.292

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.88493

PM7_Total_Energy_ev -5478.12179

PM7_Electronic_Energy_ev -48995.98916

PM7_Dipole_Debye 1.94993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.144

PM7_LUMO_Energy_ev -1.896

PM7_COSMO_Area_square_ang 459

PM7_COSMO_Volue_cubic_ang 551.26

PM7_Electron_Affinity_ev 1.896

PM7_Ionization_Energy_ev 9.144

PM7_Energy_Gap_ev 7.248

PM7_Global_Hardness_ev 3.624

PM7_Global_Softness_ev 0.27593818984547464

PM7_Chemical_Potential_ev -5.52

PM7_Electronigativity_ev 5.52

PM7_Back_Donation_Energy_ev -0.906

PM7_Electrophilicity_ev 4.203973509933775

OPENEYE_Name 2-diethoxyphosphoryl-6-(2-methoxyphenyl)indeno[2,1-c]quinolin-7-one

SMILES c1ccc2c(c1)-c3c4cc(ccc4nc(c3C2=O)c5ccccc5OC)P(=O)(OCC)OCC

Canonical_SMILES CCOP(=O)(c1ccc2c(c1)c1c3ccccc3C(=O)c1c(n2)c1ccccc1OC)OCC

InChI 1/C27H24NO5P/c1-4-32-34(30,33-5-2)17-14-15-22-21(16-17)24-18-10-6-7-11-19(18)27(29)25(24)26(28-22)20-12-8-9-13-23(20)31-3/h6-16H,4-5H2,1-3H3

InChI_3D 1S/C27H24NO5P/c1-4-32-34(30,33-5-2)17-14-15-22-21(16-17)24-18-10-6-7-11-19(18)27(29)25(24)26(28-22)20-12-8-9-13-23(20)31-3/h6-16H,4-5H2,1-3H3

AuxInfo 1/0/N:23,24,25,26,27,1,3,2,4,5,7,6,9,10,8,11,20,13,16,14,12,18,19,15,17,21,22,28,29,30,31,32,33,34/E:(1,2)(4,5)(32,33)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;;s4;d8;;s11;d5;d6;d12s13;d7s13;s15;s8s12;d9s14;s10d11;s14d17;s16s17;;;;s23;s24;d18s21;d22;;s19s25;s26;s27;s20d30s32s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:-6.1172,-1.5142,0;-.8645,-6.285,0;-6.1155,-2.5317,0;-1.728,-6.7894,0;-5.2387,-1.0093,0;-.8638,-5.285,0;-5.24,-3.0345,0;.0036,-1.0051,0;-2.5996,-6.2887,0;;-1.741,-.0093,0;-1.7352,-1.0093,0;-4.3639,-1.5167,0;-1.7354,-4.7843,0;-2.6076,-1.5144,0;-4.367,-2.5302,0;-2.6096,-2.528,0;-.8634,-1.5098,0;-2.6078,-5.2836,0;-.8777,.4983,0;-1.7341,-3.0343,0;-3.4873,-3.0381,0;2.1089,2.271,0;-.9137,5.2482,0;-4.3398,-5.2874,0;1.109,2.2634,0;-.9062,4.2482,0;-.8562,-2.5284,0;-3.4859,-4.0381,0;-1.8909,2.2407,0;-3.4749,-4.7855,0;.109,2.2558,0;-.8986,3.2482,0;-.891,2.2482,0;-6.5502,-1.2641,0;-.431,-6.5341,0;-6.548,-2.7826,0;-1.7262,-7.2894,0;-5.2377,-.5093,0;-.431,-5.0347,0;-5.2394,-3.5345,0;.4375,-1.2535,0;-3.0314,-6.541,0;.4317,.2523,0;-2.1757,.2377,0;2.1051,2.771,0;2.1127,1.771,0;2.6089,2.2748,0;-1.4137,5.2444,0;-.4138,5.252,0;-.9175,5.7481,0;-4.0889,-5.7199,0;-4.5908,-4.855,0;-4.7723,-5.5384,0;1.1128,1.7634,0;1.1052,2.7634,0;-.4062,4.252,0;-1.4061,4.2444,0;

Duplicates CHEMBL5185300

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185300.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185300.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185300.sdf

Formula	C₂₇H₂₄NO₅P
MW	473.46
InChIKey	VJOOIPKOYWFKGL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.96
logP	6.0132
PSA	84.53
MR	133.292
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.88493
PM7_Total_Energy_ev	-5478.12179
PM7_Electronic_Energy_ev	-48995.98916
PM7_Dipole_Debye	1.94993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.144
PM7_LUMO_Energy_ev	-1.896
PM7_COSMO_Area_square_ang	459
PM7_COSMO_Volue_cubic_ang	551.26
PM7_Electron_Affinity_ev	1.896
PM7_Ionization_Energy_ev	9.144
PM7_Energy_Gap_ev	7.248
PM7_Global_Hardness_ev	3.624
PM7_Global_Softness_ev	0.27593818984547464
PM7_Chemical_Potential_ev	-5.52
PM7_Electronigativity_ev	5.52
PM7_Back_Donation_Energy_ev	-0.906
PM7_Electrophilicity_ev	4.203973509933775
OPENEYE_Name	2-diethoxyphosphoryl-6-(2-methoxyphenyl)indeno[2,1-c]quinolin-7-one
SMILES	c1ccc2c(c1)-c3c4cc(ccc4nc(c3C2=O)c5ccccc5OC)P(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)(c1ccc2c(c1)c1c3ccccc3C(=O)c1c(n2)c1ccccc1OC)OCC
InChI	1/C27H24NO5P/c1-4-32-34(30,33-5-2)17-14-15-22-21(16-17)24-18-10-6-7-11-19(18)27(29)25(24)26(28-22)20-12-8-9-13-23(20)31-3/h6-16H,4-5H2,1-3H3
InChI_3D	1S/C27H24NO5P/c1-4-32-34(30,33-5-2)17-14-15-22-21(16-17)24-18-10-6-7-11-19(18)27(29)25(24)26(28-22)20-12-8-9-13-23(20)31-3/h6-16H,4-5H2,1-3H3
AuxInfo	1/0/N:23,24,25,26,27,1,3,2,4,5,7,6,9,10,8,11,20,13,16,14,12,18,19,15,17,21,22,28,29,30,31,32,33,34/E:(1,2)(4,5)(32,33)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;;s4;d8;;s11;d5;d6;d12s13;d7s13;s15;s8s12;d9s14;s10d11;s14d17;s16s17;;;;s23;s24;d18s21;d22;;s19s25;s26;s27;s20d30s32s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:-6.1172,-1.5142,0;-.8645,-6.285,0;-6.1155,-2.5317,0;-1.728,-6.7894,0;-5.2387,-1.0093,0;-.8638,-5.285,0;-5.24,-3.0345,0;.0036,-1.0051,0;-2.5996,-6.2887,0;;-1.741,-.0093,0;-1.7352,-1.0093,0;-4.3639,-1.5167,0;-1.7354,-4.7843,0;-2.6076,-1.5144,0;-4.367,-2.5302,0;-2.6096,-2.528,0;-.8634,-1.5098,0;-2.6078,-5.2836,0;-.8777,.4983,0;-1.7341,-3.0343,0;-3.4873,-3.0381,0;2.1089,2.271,0;-.9137,5.2482,0;-4.3398,-5.2874,0;1.109,2.2634,0;-.9062,4.2482,0;-.8562,-2.5284,0;-3.4859,-4.0381,0;-1.8909,2.2407,0;-3.4749,-4.7855,0;.109,2.2558,0;-.8986,3.2482,0;-.891,2.2482,0;-6.5502,-1.2641,0;-.431,-6.5341,0;-6.548,-2.7826,0;-1.7262,-7.2894,0;-5.2377,-.5093,0;-.431,-5.0347,0;-5.2394,-3.5345,0;.4375,-1.2535,0;-3.0314,-6.541,0;.4317,.2523,0;-2.1757,.2377,0;2.1051,2.771,0;2.1127,1.771,0;2.6089,2.2748,0;-1.4137,5.2444,0;-.4138,5.252,0;-.9175,5.7481,0;-4.0889,-5.7199,0;-4.5908,-4.855,0;-4.7723,-5.5384,0;1.1128,1.7634,0;1.1052,2.7634,0;-.4062,4.252,0;-1.4061,4.2444,0;
Duplicates	CHEMBL5185300
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185300.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185300.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185300.sdf