CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189867_p7 (103984)

Formula C₃₀H₃₂F₃N₄O₃

MW 553.61

InChIKey AOZPVMOOEJAZGK-LATLSAIGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.49

logP 5.9915

PSA 75.11

MR 158.712

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.38526

PM7_Total_Energy_ev -7138.49869

PM7_Electronic_Energy_ev -64816.53775

PM7_Dipole_Debye 37.56349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.828

PM7_LUMO_Energy_ev -3.771

PM7_COSMO_Area_square_ang 540.19

PM7_COSMO_Volue_cubic_ang 650.69

PM7_Electron_Affinity_ev 3.771

PM7_Ionization_Energy_ev 9.828

PM7_Energy_Gap_ev 6.057

PM7_Global_Hardness_ev 3.0285

PM7_Global_Softness_ev 0.3301964668978042

PM7_Chemical_Potential_ev -6.7995

PM7_Electronigativity_ev 6.7995

PM7_Back_Donation_Energy_ev -0.757125

PM7_Electrophilicity_ev 7.633019687964339

OPENEYE_Name 4-[(4-ethylpiperazin-4-ium-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)CN5CC[NH+](CC5)CC

Canonical_SMILES CC[NH+]1CCN(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)/p+1/fC30H32F3N4O3/h34-36H/q+1

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)/p+1

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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-.888,4.5102,0;-.8866,5.5103,0;-3.476,.0001,0;.868,1.5138,0;-3.4746,1.0002,0;0,1.0058,0;-2.6232,4.5078,0;.868,-.4978,0;-1.7394,1.0026,0;-1.7519,4.0065,0;1.736,-.0012,0;-1.7578,6.0116,0;-2.6048,-.5012,0;-2.6305,5.5129,0;1.736,1.0058,0;-2.6107,1.504,0;;-1.732,-.0025,0;3.2858,.5023,0;-1.749,3.0065,0;2.6938,-.3125,0;-2.6203,9.2605,0;-.8855,9.2579,0;-2.6188,10.2656,0;-.884,10.263,0;-2.6063,-1.5012,0;-3.5192,12.8777,0;-1.7552,7.7616,0;-2.8761,12.1119,0;-3.4973,6.0117,0;2.6938,1.3169,0;-1.7537,8.7616,0;-1.7507,10.7718,0;-2.6136,2.504,0;4.2858,.5024,0;-.8815,2.509,0;-.8653,-.5013,0;-2.9985,6.8784,0;-3.996,5.1449,0;-4.364,6.5104,0;-.4547,4.2609,0;-.4536,5.7603,0;-3.909,-.2498,0;.868,2.0138,0;-3.9079,1.2496,0;-.4337,1.2545,0;-3.0551,4.2559,0;.8677,-.9978,0;-1.3075,1.2545,0;3.1268,-.5625,0;2.4904,-.7693,0;-2.7912,8.7906,0;-3.1127,9.3476,0;-.3929,9.3435,0;-.7161,8.7875,0;-3.1112,10.1786,0;-2.7909,10.735,0;-.7105,10.7319,0;-.3919,10.1745,0;-3.1063,-1.5004,0;-2.1063,-1.5019,0;-2.607,-2.0012,0;-3.9021,12.5561,0;-3.1363,13.1992,0;-3.8408,13.2606,0;-2.2552,7.7624,0;-1.2552,7.7608,0;-2.4932,12.4335,0;-3.259,11.7903,0;2.8483,1.7924,0;-3.0473,2.7527,0;-1.428,11.1537,0;

Duplicates ChEBI189867_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189867_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189867_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189867_p7.sdf

Formula	C₃₀H₃₂F₃N₄O₃
MW	553.61
InChIKey	AOZPVMOOEJAZGK-LATLSAIGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.49
logP	5.9915
PSA	75.11
MR	158.712
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.38526
PM7_Total_Energy_ev	-7138.49869
PM7_Electronic_Energy_ev	-64816.53775
PM7_Dipole_Debye	37.56349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.828
PM7_LUMO_Energy_ev	-3.771
PM7_COSMO_Area_square_ang	540.19
PM7_COSMO_Volue_cubic_ang	650.69
PM7_Electron_Affinity_ev	3.771
PM7_Ionization_Energy_ev	9.828
PM7_Energy_Gap_ev	6.057
PM7_Global_Hardness_ev	3.0285
PM7_Global_Softness_ev	0.3301964668978042
PM7_Chemical_Potential_ev	-6.7995
PM7_Electronigativity_ev	6.7995
PM7_Back_Donation_Energy_ev	-0.757125
PM7_Electrophilicity_ev	7.633019687964339
OPENEYE_Name	4-[(4-ethylpiperazin-4-ium-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)CN5CC[NH+](CC5)CC
Canonical_SMILES	CC[NH+]1CCN(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)/p+1/fC30H32F3N4O3/h34-36H/q+1
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)/p+1
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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-.888,4.5102,0;-.8866,5.5103,0;-3.476,.0001,0;.868,1.5138,0;-3.4746,1.0002,0;0,1.0058,0;-2.6232,4.5078,0;.868,-.4978,0;-1.7394,1.0026,0;-1.7519,4.0065,0;1.736,-.0012,0;-1.7578,6.0116,0;-2.6048,-.5012,0;-2.6305,5.5129,0;1.736,1.0058,0;-2.6107,1.504,0;;-1.732,-.0025,0;3.2858,.5023,0;-1.749,3.0065,0;2.6938,-.3125,0;-2.6203,9.2605,0;-.8855,9.2579,0;-2.6188,10.2656,0;-.884,10.263,0;-2.6063,-1.5012,0;-3.5192,12.8777,0;-1.7552,7.7616,0;-2.8761,12.1119,0;-3.4973,6.0117,0;2.6938,1.3169,0;-1.7537,8.7616,0;-1.7507,10.7718,0;-2.6136,2.504,0;4.2858,.5024,0;-.8815,2.509,0;-.8653,-.5013,0;-2.9985,6.8784,0;-3.996,5.1449,0;-4.364,6.5104,0;-.4547,4.2609,0;-.4536,5.7603,0;-3.909,-.2498,0;.868,2.0138,0;-3.9079,1.2496,0;-.4337,1.2545,0;-3.0551,4.2559,0;.8677,-.9978,0;-1.3075,1.2545,0;3.1268,-.5625,0;2.4904,-.7693,0;-2.7912,8.7906,0;-3.1127,9.3476,0;-.3929,9.3435,0;-.7161,8.7875,0;-3.1112,10.1786,0;-2.7909,10.735,0;-.7105,10.7319,0;-.3919,10.1745,0;-3.1063,-1.5004,0;-2.1063,-1.5019,0;-2.607,-2.0012,0;-3.9021,12.5561,0;-3.1363,13.1992,0;-3.8408,13.2606,0;-2.2552,7.7624,0;-1.2552,7.7608,0;-2.4932,12.4335,0;-3.259,11.7903,0;2.8483,1.7924,0;-3.0473,2.7527,0;-1.428,11.1537,0;
Duplicates	ChEBI189867_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189867_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189867_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189867_p7.sdf