CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191410_p0 (105223)

Formula C₃₁H₃₅F₃N₆O₂

MW 580.66

InChIKey PBHDCPWPSOSGGD-IPBZMTRXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.82

logP 5.9224

PSA 85.52

MR 165.877

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.28955

PM7_Total_Energy_ev -7384.16167

PM7_Electronic_Energy_ev -68241.00674

PM7_Dipole_Debye 4.01284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.015

PM7_LUMO_Energy_ev -0.901

PM7_COSMO_Area_square_ang 574.61

PM7_COSMO_Volue_cubic_ang 683.72

PM7_Electron_Affinity_ev 0.901

PM7_Ionization_Energy_ev 8.015

PM7_Energy_Gap_ev 7.114

PM7_Global_Hardness_ev 3.557

PM7_Global_Softness_ev 0.281135788585887

PM7_Chemical_Potential_ev -4.458

PM7_Electronigativity_ev 4.458

PM7_Back_Donation_Energy_ev -0.88925

PM7_Electrophilicity_ev 2.7936131571549057

OPENEYE_Name 4-[(4-ethylpiperazin-1-yl)methyl]-~{N}-[3-[(4-methoxy-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methyl-phenyl]-3-(trifluoromethyl)benzamide

SMILES c1cc(c(cc1C(=O)Nc2ccc(c(c2)NCc3cnc4c(c3OC)cc[nH]4)C)C(F)(F)F)CN5CCN(CC5)CC

Canonical_SMILES CCN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)C(=O)Nc1ccc(c(c1)NCc1cnc2c(c1OC)cc[nH]2)C

InChI 1/C31H35F3N6O2/c1-4-39-11-13-40(14-12-39)19-22-7-6-21(15-26(22)31(32,33)34)30(41)38-24-8-5-20(2)27(16-24)36-17-23-18-37-29-25(9-10-35-29)28(23)42-3/h5-10,15-16,18,36H,4,11-14,17,19H2,1-3H3,(H,35,37)(H,38,41)/f/h35,38H

InChI_3D 1S/C31H35F3N6O2/c1-4-39-11-13-40(14-12-39)19-22-7-6-21(15-26(22)31(32,33)34)30(41)38-24-8-5-20(2)27(16-24)36-17-23-18-37-29-25(9-10-35-29)28(23)42-3/h5-10,15-16,18,36H,4,11-14,17,19H2,1-3H3,(H,35,37)(H,38,41)

AuxInfo 1/1/N:26,25,27,30,3,1,2,4,5,9,23,24,21,22,6,7,29,8,28,13,11,12,15,16,10,14,17,18,19,20,31,40,41,42,33,37,32,36,35,34,38,39/E:(11,12)(13,14)(32,33,34)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;d5;s5;s1d6;s2;s3;s6d12;d8;s4d7;s7d13;d10s15;s10;s11;;;s21;s22;s13;;;s12;s15;s26;s14;s8d19;s9s19;s21s22s28;s23s24s30;s16s20;s17s29;d20;s18s27;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s33;s36;s37;/rC:-3.4665,-3.0133,0;-3.4694,-4.0133,0;-4.3435,1.488,0;-4.3376,.488,0;2.6938,1.3168,0;-1.7314,-3.0134,0;-2.6025,.4931,0;;3.2858,.5022,0;1.736,1.0058,0;-2.6019,-2.5108,0;-2.5989,-4.5159,0;-3.4744,1.9931,0;-1.7254,-4.0185,0;0,1.0058,0;-3.4716,-.012,0;-2.5995,1.4982,0;.868,1.5137,0;1.736,-.0013,0;-2.6034,-1.5108,0;-3.4758,-7.761,0;-1.741,-7.7661,0;-3.4788,-8.7661,0;-1.744,-8.7712,0;-3.4803,2.9931,0;-2.6187,-11.2761,0;1.734,3.0137,0;-2.604,-6.2659,0;-.8675,1.5033,0;-2.6158,-10.2761,0;-.8594,-4.5185,0;.868,-.4979,0;2.6938,-.3126,0;-2.607,-7.2659,0;-2.6129,-9.2761,0;-3.4701,-1.012,0;-1.735,2.0008,0;-1.7381,-1.0095,0;.868,2.5137,0;-1.3594,-5.3845,0;-.3594,-3.6524,0;.0066,-5.0185,0;-3.8995,-2.7633,0;-3.9028,-4.2627,0;-4.7776,1.7361,0;-4.7699,.2367,0;2.8483,1.7923,0;-1.2991,-2.7621,0;-2.1695,.2431,0;-.4327,-.2506,0;3.7858,.5022,0;-3.6446,-7.2903,0;-3.9685,-7.8459,0;-1.2488,-7.8539,0;-1.5695,-7.2964,0;-3.9707,-8.6768,0;-3.653,-9.2347,0;-1.5725,-9.2408,0;-1.2515,-8.6848,0;-3.9802,2.9902,0;-2.9803,2.996,0;-3.4832,3.4931,0;-3.1187,-11.2746,0;-2.1187,-11.2776,0;-2.6202,-11.7761,0;1.984,2.5807,0;1.484,3.4467,0;2.167,3.2637,0;-3.104,-6.2644,0;-2.104,-6.2674,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.1158,-10.2776,0;-3.1158,-10.2746,0;2.8483,-.7881,0;-3.9028,-1.2627,0;-1.7364,2.5008,0;

Duplicates ChEBI191410_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191410_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191410_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191410_p0.sdf

Formula	C₃₁H₃₅F₃N₆O₂
MW	580.66
InChIKey	PBHDCPWPSOSGGD-IPBZMTRXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.82
logP	5.9224
PSA	85.52
MR	165.877
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.28955
PM7_Total_Energy_ev	-7384.16167
PM7_Electronic_Energy_ev	-68241.00674
PM7_Dipole_Debye	4.01284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.015
PM7_LUMO_Energy_ev	-0.901
PM7_COSMO_Area_square_ang	574.61
PM7_COSMO_Volue_cubic_ang	683.72
PM7_Electron_Affinity_ev	0.901
PM7_Ionization_Energy_ev	8.015
PM7_Energy_Gap_ev	7.114
PM7_Global_Hardness_ev	3.557
PM7_Global_Softness_ev	0.281135788585887
PM7_Chemical_Potential_ev	-4.458
PM7_Electronigativity_ev	4.458
PM7_Back_Donation_Energy_ev	-0.88925
PM7_Electrophilicity_ev	2.7936131571549057
OPENEYE_Name	4-[(4-ethylpiperazin-1-yl)methyl]-~{N}-[3-[(4-methoxy-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)methylamino]-4-methyl-phenyl]-3-(trifluoromethyl)benzamide
SMILES	c1cc(c(cc1C(=O)Nc2ccc(c(c2)NCc3cnc4c(c3OC)cc[nH]4)C)C(F)(F)F)CN5CCN(CC5)CC
Canonical_SMILES	CCN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)C(=O)Nc1ccc(c(c1)NCc1cnc2c(c1OC)cc[nH]2)C
InChI	1/C31H35F3N6O2/c1-4-39-11-13-40(14-12-39)19-22-7-6-21(15-26(22)31(32,33)34)30(41)38-24-8-5-20(2)27(16-24)36-17-23-18-37-29-25(9-10-35-29)28(23)42-3/h5-10,15-16,18,36H,4,11-14,17,19H2,1-3H3,(H,35,37)(H,38,41)/f/h35,38H
InChI_3D	1S/C31H35F3N6O2/c1-4-39-11-13-40(14-12-39)19-22-7-6-21(15-26(22)31(32,33)34)30(41)38-24-8-5-20(2)27(16-24)36-17-23-18-37-29-25(9-10-35-29)28(23)42-3/h5-10,15-16,18,36H,4,11-14,17,19H2,1-3H3,(H,35,37)(H,38,41)
AuxInfo	1/1/N:26,25,27,30,3,1,2,4,5,9,23,24,21,22,6,7,29,8,28,13,11,12,15,16,10,14,17,18,19,20,31,40,41,42,33,37,32,36,35,34,38,39/E:(11,12)(13,14)(32,33,34)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;d5;s5;s1d6;s2;s3;s6d12;d8;s4d7;s7d13;d10s15;s10;s11;;;s21;s22;s13;;;s12;s15;s26;s14;s8d19;s9s19;s21s22s28;s23s24s30;s16s20;s17s29;d20;s18s27;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s33;s36;s37;/rC:-3.4665,-3.0133,0;-3.4694,-4.0133,0;-4.3435,1.488,0;-4.3376,.488,0;2.6938,1.3168,0;-1.7314,-3.0134,0;-2.6025,.4931,0;;3.2858,.5022,0;1.736,1.0058,0;-2.6019,-2.5108,0;-2.5989,-4.5159,0;-3.4744,1.9931,0;-1.7254,-4.0185,0;0,1.0058,0;-3.4716,-.012,0;-2.5995,1.4982,0;.868,1.5137,0;1.736,-.0013,0;-2.6034,-1.5108,0;-3.4758,-7.761,0;-1.741,-7.7661,0;-3.4788,-8.7661,0;-1.744,-8.7712,0;-3.4803,2.9931,0;-2.6187,-11.2761,0;1.734,3.0137,0;-2.604,-6.2659,0;-.8675,1.5033,0;-2.6158,-10.2761,0;-.8594,-4.5185,0;.868,-.4979,0;2.6938,-.3126,0;-2.607,-7.2659,0;-2.6129,-9.2761,0;-3.4701,-1.012,0;-1.735,2.0008,0;-1.7381,-1.0095,0;.868,2.5137,0;-1.3594,-5.3845,0;-.3594,-3.6524,0;.0066,-5.0185,0;-3.8995,-2.7633,0;-3.9028,-4.2627,0;-4.7776,1.7361,0;-4.7699,.2367,0;2.8483,1.7923,0;-1.2991,-2.7621,0;-2.1695,.2431,0;-.4327,-.2506,0;3.7858,.5022,0;-3.6446,-7.2903,0;-3.9685,-7.8459,0;-1.2488,-7.8539,0;-1.5695,-7.2964,0;-3.9707,-8.6768,0;-3.653,-9.2347,0;-1.5725,-9.2408,0;-1.2515,-8.6848,0;-3.9802,2.9902,0;-2.9803,2.996,0;-3.4832,3.4931,0;-3.1187,-11.2746,0;-2.1187,-11.2776,0;-2.6202,-11.7761,0;1.984,2.5807,0;1.484,3.4467,0;2.167,3.2637,0;-3.104,-6.2644,0;-2.104,-6.2674,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.1158,-10.2776,0;-3.1158,-10.2746,0;2.8483,-.7881,0;-3.9028,-1.2627,0;-1.7364,2.5008,0;
Duplicates	ChEBI191410_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191410_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191410_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191410_p0.sdf