CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189867_p0 (103983)

Formula C₃₀H₃₁F₃N₄O₃

MW 552.6

InChIKey AOZPVMOOEJAZGK-YNDYHMGXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.49

logP 5.7773

PSA 73.91

MR 157.749

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.70474

PM7_Total_Energy_ev -7131.141

PM7_Electronic_Energy_ev -64007.30792

PM7_Dipole_Debye 7.15022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 538.95

PM7_COSMO_Volue_cubic_ang 646.64

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 7.626

PM7_Global_Hardness_ev 3.813

PM7_Global_Softness_ev 0.26226068712300027

PM7_Chemical_Potential_ev -4.876

PM7_Electronigativity_ev 4.876

PM7_Back_Donation_Energy_ev -0.95325

PM7_Electrophilicity_ev 3.1176732231838447

OPENEYE_Name 4-[(4-ethylpiperazin-1-yl)methyl]-~{N}-[4-methyl-3-(2-oxoindolin-5-yl)oxy-phenyl]-3-(trifluoromethyl)benzamide

SMILES c1cc(c(cc1C(=O)Nc2ccc(c(c2)Oc3ccc4c(c3)CC(=O)N4)C)C(F)(F)F)CN5CCN(CC5)CC

Canonical_SMILES CCN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)C(=O)Nc1ccc(c(c1)Oc1ccc2c(c1)CC(=O)N2)C

InChI 1/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)/f/h34-35H

InChI_3D 1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)

AuxInfo 1/1/N:27,26,29,3,1,2,5,6,4,24,25,22,23,8,7,21,9,28,13,10,12,11,16,17,14,15,18,19,20,30,38,39,40,34,31,33,32,35,36,37/E:(10,11)(12,13)(31,32,33)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;;s1d7;s8;s2;s3;s7d12;s4d11;s5d9;s6d8;s9d13;;s10;s11s19;;;s22;s23;s13;;s12;s27;s14;s15s19;s22s23s28;s24s25s29;s16s20;d19;d20;s17s18;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s31;s34;/rC:2.8217,-3.3901,0;3.6899,-3.8863,0;-2.3781,-3.3913,0;.868,1.5138,0;-1.5099,-3.8876,0;0,1.0058,0;1.9564,-4.894,0;.868,-.4978,0;-.6446,-2.3836,0;1.9549,-3.8888,0;1.736,-.0012,0;3.6914,-4.8915,0;-2.3796,-2.3861,0;2.8246,-5.4005,0;1.736,1.0058,0;-.6431,-3.3888,0;;-1.5128,-1.8772,0;3.2858,.5023,0;1.0889,-3.3888,0;2.6938,-.3125,0;6.9414,-5.7499,0;6.0806,-7.256,0;7.814,-6.2486,0;6.9532,-7.7548,0;-3.2478,-1.89,0;9.5607,-8.2459,0;5.2108,-5.7599,0;8.6925,-7.7497,0;2.8261,-6.4005,0;2.6938,1.3169,0;6.079,-6.256,0;7.8243,-7.2535,0;.2229,-3.8888,0;4.2858,.5024,0;1.0889,-2.3888,0;-1.5143,-.8772,0;3.8261,-6.399,0;1.8261,-6.4019,0;2.8275,-7.4005,0;2.821,-2.8901,0;4.1222,-3.6351,0;-2.8104,-3.6426,0;.868,2.0138,0;-1.5092,-4.3876,0;-.4337,1.2545,0;1.523,-5.1434,0;.8677,-.9978,0;-.2112,-2.1343,0;3.1268,-.5625,0;2.4904,-.7693,0;6.6176,-5.3689,0;7.2607,-5.3651,0;5.9112,-7.7265,0;5.588,-7.1705,0;7.9821,-5.7777,0;8.3071,-6.3313,0;7.2748,-8.1376,0;6.6328,-8.1386,0;-3.4959,-2.3241,0;-3.6819,-1.6419,0;-2.9997,-1.4558,0;9.8088,-7.8118,0;9.3126,-8.68,0;9.9948,-8.494,0;5.4589,-5.3258,0;4.9627,-6.194,0;8.4444,-8.1838,0;8.9406,-7.3156,0;2.8483,1.7924,0;.2229,-4.3888,0;

Duplicates ChEBI189867_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189867_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189867_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189867_p0.sdf

Formula	C₃₀H₃₁F₃N₄O₃
MW	552.6
InChIKey	AOZPVMOOEJAZGK-YNDYHMGXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.49
logP	5.7773
PSA	73.91
MR	157.749
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.70474
PM7_Total_Energy_ev	-7131.141
PM7_Electronic_Energy_ev	-64007.30792
PM7_Dipole_Debye	7.15022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	538.95
PM7_COSMO_Volue_cubic_ang	646.64
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	7.626
PM7_Global_Hardness_ev	3.813
PM7_Global_Softness_ev	0.26226068712300027
PM7_Chemical_Potential_ev	-4.876
PM7_Electronigativity_ev	4.876
PM7_Back_Donation_Energy_ev	-0.95325
PM7_Electrophilicity_ev	3.1176732231838447
OPENEYE_Name	4-[(4-ethylpiperazin-1-yl)methyl]-~{N}-[4-methyl-3-(2-oxoindolin-5-yl)oxy-phenyl]-3-(trifluoromethyl)benzamide
SMILES	c1cc(c(cc1C(=O)Nc2ccc(c(c2)Oc3ccc4c(c3)CC(=O)N4)C)C(F)(F)F)CN5CCN(CC5)CC
Canonical_SMILES	CCN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)C(=O)Nc1ccc(c(c1)Oc1ccc2c(c1)CC(=O)N2)C
InChI	1/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)/f/h34-35H
InChI_3D	1S/C30H31F3N4O3/c1-3-36-10-12-37(13-11-36)18-21-6-5-20(15-25(21)30(31,32)33)29(39)34-23-7-4-19(2)27(17-23)40-24-8-9-26-22(14-24)16-28(38)35-26/h4-9,14-15,17H,3,10-13,16,18H2,1-2H3,(H,34,39)(H,35,38)
AuxInfo	1/1/N:27,26,29,3,1,2,5,6,4,24,25,22,23,8,7,21,9,28,13,10,12,11,16,17,14,15,18,19,20,30,38,39,40,34,31,33,32,35,36,37/E:(10,11)(12,13)(31,32,33)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;;;;s1d7;s8;s2;s3;s7d12;s4d11;s5d9;s6d8;s9d13;;s10;s11s19;;;s22;s23;s13;;s12;s27;s14;s15s19;s22s23s28;s24s25s29;s16s20;d19;d20;s17s18;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s31;s34;/rC:2.8217,-3.3901,0;3.6899,-3.8863,0;-2.3781,-3.3913,0;.868,1.5138,0;-1.5099,-3.8876,0;0,1.0058,0;1.9564,-4.894,0;.868,-.4978,0;-.6446,-2.3836,0;1.9549,-3.8888,0;1.736,-.0012,0;3.6914,-4.8915,0;-2.3796,-2.3861,0;2.8246,-5.4005,0;1.736,1.0058,0;-.6431,-3.3888,0;;-1.5128,-1.8772,0;3.2858,.5023,0;1.0889,-3.3888,0;2.6938,-.3125,0;6.9414,-5.7499,0;6.0806,-7.256,0;7.814,-6.2486,0;6.9532,-7.7548,0;-3.2478,-1.89,0;9.5607,-8.2459,0;5.2108,-5.7599,0;8.6925,-7.7497,0;2.8261,-6.4005,0;2.6938,1.3169,0;6.079,-6.256,0;7.8243,-7.2535,0;.2229,-3.8888,0;4.2858,.5024,0;1.0889,-2.3888,0;-1.5143,-.8772,0;3.8261,-6.399,0;1.8261,-6.4019,0;2.8275,-7.4005,0;2.821,-2.8901,0;4.1222,-3.6351,0;-2.8104,-3.6426,0;.868,2.0138,0;-1.5092,-4.3876,0;-.4337,1.2545,0;1.523,-5.1434,0;.8677,-.9978,0;-.2112,-2.1343,0;3.1268,-.5625,0;2.4904,-.7693,0;6.6176,-5.3689,0;7.2607,-5.3651,0;5.9112,-7.7265,0;5.588,-7.1705,0;7.9821,-5.7777,0;8.3071,-6.3313,0;7.2748,-8.1376,0;6.6328,-8.1386,0;-3.4959,-2.3241,0;-3.6819,-1.6419,0;-2.9997,-1.4558,0;9.8088,-7.8118,0;9.3126,-8.68,0;9.9948,-8.494,0;5.4589,-5.3258,0;4.9627,-6.194,0;8.4444,-8.1838,0;8.9406,-7.3156,0;2.8483,1.7924,0;.2229,-4.3888,0;
Duplicates	ChEBI189867_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189867_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189867_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189867_p0.sdf