CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194628 (2537258)

Formula C₂₇H₂₇F₃NO₃P

MW 501.49

InChIKey JQUBNGWXXRNWGM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.91

logP 7.2058

PSA 57.37

MR 133.922

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.33268

PM7_Total_Energy_ev -6327.42951

PM7_Electronic_Energy_ev -53858.69318

PM7_Dipole_Debye 3.42466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev -1.027

PM7_COSMO_Area_square_ang 469.7

PM7_COSMO_Volue_cubic_ang 575.98

PM7_Electron_Affinity_ev 1.027

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 7.574

PM7_Global_Hardness_ev 3.787

PM7_Global_Softness_ev 0.2640612622128334

PM7_Chemical_Potential_ev -4.814

PM7_Electronigativity_ev 4.814

PM7_Back_Donation_Energy_ev -0.94675

PM7_Electrophilicity_ev 3.05975653551624

OPENEYE_Name (6~{S},6~{a}~{R},11~{b}~{R})-2-diethoxyphosphoryl-6-[4-(trifluoromethyl)phenyl]-6,6~{a},7,11~{b}-tetrahydro-5~{H}-indeno[2,1-c]quinoline

SMILES c1ccc2c(c1)CC3C2c4cc(ccc4NC3c5ccc(cc5)C(F)(F)F)P(=O)(OCC)OCC

Canonical_SMILES CCOP(=O)(c1ccc2c(c1)[C@H]1c3ccccc3C[C@H]1[C@H](N2)c1ccc(cc1)C(F)(F)F)OCC

InChI 1/C27H27F3NO3P/c1-3-33-35(32,34-4-2)20-13-14-24-22(16-20)25-21-8-6-5-7-18(21)15-23(25)26(31-24)17-9-11-19(12-10-17)27(28,29)30/h5-14,16,23,25-26,31H,3-4,15H2,1-2H3

InChI_3D 1S/C27H27F3NO3P/c1-3-33-35(32,34-4-2)20-13-14-24-22(16-20)25-21-8-6-5-7-18(21)15-23(25)26(31-24)17-9-11-19(12-10-17)27(28,29)30/h5-14,16,23,25-26,31H,3-4,15H2,1-2H3/t23-,25-,26-/m1/s1

AuxInfo 1/0/N:23,24,25,26,1,2,3,4,5,6,7,8,10,9,19,11,12,13,16,18,14,15,22,17,20,21,27,32,33,34,28,29,30,31,35/E:(1,2)(3,4)(9,10)(11,12)(28,29,30)(33,34)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;;s5d6;d3;d4s13;s11;s7d8;s9d15;s10d11;s13;s14s15;s12;s19s20s21;;;s23;s24;s16;s17s21;;s25;s26;s27;s27;s27;s18d29s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s28;/rC:-6.1155,-2.5317,0;-6.1172,-1.5142,0;-5.24,-3.0345,0;-5.2387,-1.0093,0;.3742,-4.2,0;-.9558,-5.3142,0;1.0197,-4.9705,0;-.3102,-6.0847,0;.0036,-1.0051,0;;-1.741,-.0093,0;-.6103,-4.3758,0;-4.367,-2.5302,0;-4.3639,-1.5167,0;-1.7352,-1.0093,0;.6808,-5.9168,0;-.8634,-1.5098,0;-.8777,.4983,0;-3.4873,-3.0381,0;-2.6076,-1.5144,0;-1.7341,-3.0343,0;-2.6096,-2.528,0;2.1089,2.271,0;-.9137,5.2482,0;1.109,2.2634,0;-.9062,4.2482,0;1.323,-6.6834,0;-.8562,-2.5284,0;-1.8909,2.2407,0;.109,2.2558,0;-.8986,3.2482,0;2.0895,-6.0412,0;.5564,-7.3256,0;1.9652,-7.4499,0;-.891,2.2482,0;-6.548,-2.7826,0;-6.5502,-1.2641,0;-5.2394,-3.5345,0;-5.2377,-.5093,0;.5449,-3.7301,0;-1.4484,-5.3999,0;1.5119,-4.8827,0;-.483,-6.5539,0;.4375,-1.2535,0;.4317,.2523,0;-2.1757,.2377,0;-3.1652,-3.4205,0;-3.8083,-3.4214,0;-2.7376,-1.0316,0;-2.0558,-3.4171,0;-3.0427,-2.2782,0;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;1.1128,1.7634,0;1.1052,2.7634,0;-.4062,4.252,0;-1.4061,4.2444,0;-.4224,-2.777,0;

Duplicates CHEMBL5194628

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194628.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194628.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194628.sdf

Formula	C₂₇H₂₇F₃NO₃P
MW	501.49
InChIKey	JQUBNGWXXRNWGM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.91
logP	7.2058
PSA	57.37
MR	133.922
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.33268
PM7_Total_Energy_ev	-6327.42951
PM7_Electronic_Energy_ev	-53858.69318
PM7_Dipole_Debye	3.42466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	-1.027
PM7_COSMO_Area_square_ang	469.7
PM7_COSMO_Volue_cubic_ang	575.98
PM7_Electron_Affinity_ev	1.027
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	7.574
PM7_Global_Hardness_ev	3.787
PM7_Global_Softness_ev	0.2640612622128334
PM7_Chemical_Potential_ev	-4.814
PM7_Electronigativity_ev	4.814
PM7_Back_Donation_Energy_ev	-0.94675
PM7_Electrophilicity_ev	3.05975653551624
OPENEYE_Name	(6~{S},6~{a}~{R},11~{b}~{R})-2-diethoxyphosphoryl-6-[4-(trifluoromethyl)phenyl]-6,6~{a},7,11~{b}-tetrahydro-5~{H}-indeno[2,1-c]quinoline
SMILES	c1ccc2c(c1)CC3C2c4cc(ccc4NC3c5ccc(cc5)C(F)(F)F)P(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)(c1ccc2c(c1)[C@H]1c3ccccc3C[C@H]1[C@H](N2)c1ccc(cc1)C(F)(F)F)OCC
InChI	1/C27H27F3NO3P/c1-3-33-35(32,34-4-2)20-13-14-24-22(16-20)25-21-8-6-5-7-18(21)15-23(25)26(31-24)17-9-11-19(12-10-17)27(28,29)30/h5-14,16,23,25-26,31H,3-4,15H2,1-2H3
InChI_3D	1S/C27H27F3NO3P/c1-3-33-35(32,34-4-2)20-13-14-24-22(16-20)25-21-8-6-5-7-18(21)15-23(25)26(31-24)17-9-11-19(12-10-17)27(28,29)30/h5-14,16,23,25-26,31H,3-4,15H2,1-2H3/t23-,25-,26-/m1/s1
AuxInfo	1/0/N:23,24,25,26,1,2,3,4,5,6,7,8,10,9,19,11,12,13,16,18,14,15,22,17,20,21,27,32,33,34,28,29,30,31,35/E:(1,2)(3,4)(9,10)(11,12)(28,29,30)(33,34)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;d9;;s5d6;d3;d4s13;s11;s7d8;s9d15;s10d11;s13;s14s15;s12;s19s20s21;;;s23;s24;s16;s17s21;;s25;s26;s27;s27;s27;s18d29s30s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s28;/rC:-6.1155,-2.5317,0;-6.1172,-1.5142,0;-5.24,-3.0345,0;-5.2387,-1.0093,0;.3742,-4.2,0;-.9558,-5.3142,0;1.0197,-4.9705,0;-.3102,-6.0847,0;.0036,-1.0051,0;;-1.741,-.0093,0;-.6103,-4.3758,0;-4.367,-2.5302,0;-4.3639,-1.5167,0;-1.7352,-1.0093,0;.6808,-5.9168,0;-.8634,-1.5098,0;-.8777,.4983,0;-3.4873,-3.0381,0;-2.6076,-1.5144,0;-1.7341,-3.0343,0;-2.6096,-2.528,0;2.1089,2.271,0;-.9137,5.2482,0;1.109,2.2634,0;-.9062,4.2482,0;1.323,-6.6834,0;-.8562,-2.5284,0;-1.8909,2.2407,0;.109,2.2558,0;-.8986,3.2482,0;2.0895,-6.0412,0;.5564,-7.3256,0;1.9652,-7.4499,0;-.891,2.2482,0;-6.548,-2.7826,0;-6.5502,-1.2641,0;-5.2394,-3.5345,0;-5.2377,-.5093,0;.5449,-3.7301,0;-1.4484,-5.3999,0;1.5119,-4.8827,0;-.483,-6.5539,0;.4375,-1.2535,0;.4317,.2523,0;-2.1757,.2377,0;-3.1652,-3.4205,0;-3.8083,-3.4214,0;-2.7376,-1.0316,0;-2.0558,-3.4171,0;-3.0427,-2.2782,0;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;1.1128,1.7634,0;1.1052,2.7634,0;-.4062,4.252,0;-1.4061,4.2444,0;-.4224,-2.777,0;
Duplicates	CHEMBL5194628
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194628.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194628.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194628.sdf