CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191410_p7 (105224)

Formula C₃₁H₃₆F₃N₆O₂

MW 581.66

InChIKey PBHDCPWPSOSGGD-ASUZPVTFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 82

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.82

logP 6.1366

PSA 86.72

MR 166.839

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.54883

PM7_Total_Energy_ev -7391.58625

PM7_Electronic_Energy_ev -68985.30701

PM7_Dipole_Debye 35.49656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.281

PM7_LUMO_Energy_ev -3.7

PM7_COSMO_Area_square_ang 575.46

PM7_COSMO_Volue_cubic_ang 686.49

PM7_Electron_Affinity_ev 3.7

PM7_Ionization_Energy_ev 9.281

PM7_Energy_Gap_ev 5.581

PM7_Global_Hardness_ev 2.7905

PM7_Global_Softness_ev 0.35835871707579287

PM7_Chemical_Potential_ev -6.4905

PM7_Electronigativity_ev 6.4905

PM7_Back_Donation_Energy_ev -0.697625

PM7_Electrophilicity_ev 7.548215418383802

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

Canonical_SMILES COc1c(CNc2cc(ccc2C)NC(=O)c2ccc(c(c2)C(F)(F)F)CN2CC[NH+](CC2)CC)cnc2c1cc[nH]2

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)/p+1/fC31H36F3N6O2/h35,38-39H/q+1

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)/p+1

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:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:-5.1986,-3.0158,0;-5.2014,-4.0159,0;-4.3435,1.488,0;-4.3376,.488,0;2.6938,1.3168,0;-3.4634,-3.0159,0;-2.6025,.4931,0;;3.2858,.5022,0;1.736,1.0058,0;-4.334,-2.5133,0;-4.3309,-4.5185,0;-3.4744,1.9931,0;-3.4575,-4.021,0;0,1.0058,0;-3.4716,-.012,0;-2.5995,1.4982,0;.868,1.5137,0;1.736,-.0013,0;-4.3354,-1.5133,0;-3.4731,-7.7686,0;-5.2079,-7.7635,0;-3.476,-8.7737,0;-5.2108,-8.7686,0;-3.4803,2.9931,0;-2.5794,-11.387,0;1.734,3.0137,0;-4.3361,-6.2684,0;-.8675,1.5033,0;-3.2214,-10.6204,0;-2.5915,-4.521,0;.868,-.4979,0;2.6938,-.3126,0;-4.339,-7.2684,0;-4.3449,-9.2786,0;-3.4701,-1.012,0;-1.735,2.0008,0;-5.2022,-1.0146,0;.868,2.5137,0;-3.0914,-5.387,0;-2.0915,-3.655,0;-1.7254,-5.021,0;-5.6316,-2.7658,0;-5.6348,-4.2652,0;-4.7776,1.7361,0;-4.7699,.2367,0;2.8483,1.7923,0;-3.0312,-2.7646,0;-2.1695,.2431,0;-.4327,-.2506,0;3.7858,.5022,0;-3.3015,-7.2989,0;-2.9808,-7.8564,0;-5.7006,-7.8484,0;-5.3766,-7.2928,0;-2.9835,-8.6874,0;-3.3046,-9.2434,0;-5.385,-9.2373,0;-5.7028,-8.6794,0;-3.9802,2.9902,0;-2.9803,2.996,0;-3.4832,3.4931,0;-2.196,-11.066,0;-2.9627,-11.7081,0;-2.2584,-11.7704,0;1.984,2.5807,0;1.484,3.4467,0;2.167,3.2637,0;-3.8361,-6.2699,0;-4.8361,-6.267,0;-.6187,1.937,0;-1.1162,1.0695,0;-3.6047,-10.9414,0;-2.838,-10.2993,0;2.8483,-.7881,0;-3.0368,-1.2614,0;-1.7364,2.5008,0;-4.6682,-9.6601,0;

Duplicates ChEBI191410_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191410_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191410_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191410_p7.sdf

Formula	C₃₁H₃₆F₃N₆O₂
MW	581.66
InChIKey	PBHDCPWPSOSGGD-ASUZPVTFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	82
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.82
logP	6.1366
PSA	86.72
MR	166.839
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.54883
PM7_Total_Energy_ev	-7391.58625
PM7_Electronic_Energy_ev	-68985.30701
PM7_Dipole_Debye	35.49656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.281
PM7_LUMO_Energy_ev	-3.7
PM7_COSMO_Area_square_ang	575.46
PM7_COSMO_Volue_cubic_ang	686.49
PM7_Electron_Affinity_ev	3.7
PM7_Ionization_Energy_ev	9.281
PM7_Energy_Gap_ev	5.581
PM7_Global_Hardness_ev	2.7905
PM7_Global_Softness_ev	0.35835871707579287
PM7_Chemical_Potential_ev	-6.4905
PM7_Electronigativity_ev	6.4905
PM7_Back_Donation_Energy_ev	-0.697625
PM7_Electrophilicity_ev	7.548215418383802
OPENEYE_Name	4-[(4-ethylpiperazin-4-ium-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)CN5CC[NH+](CC5)CC
Canonical_SMILES	COc1c(CNc2cc(ccc2C)NC(=O)c2ccc(c(c2)C(F)(F)F)CN2CC[NH+](CC2)CC)cnc2c1cc[nH]2
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)/p+1/fC31H36F3N6O2/h35,38-39H/q+1
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)/p+1
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:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:-5.1986,-3.0158,0;-5.2014,-4.0159,0;-4.3435,1.488,0;-4.3376,.488,0;2.6938,1.3168,0;-3.4634,-3.0159,0;-2.6025,.4931,0;;3.2858,.5022,0;1.736,1.0058,0;-4.334,-2.5133,0;-4.3309,-4.5185,0;-3.4744,1.9931,0;-3.4575,-4.021,0;0,1.0058,0;-3.4716,-.012,0;-2.5995,1.4982,0;.868,1.5137,0;1.736,-.0013,0;-4.3354,-1.5133,0;-3.4731,-7.7686,0;-5.2079,-7.7635,0;-3.476,-8.7737,0;-5.2108,-8.7686,0;-3.4803,2.9931,0;-2.5794,-11.387,0;1.734,3.0137,0;-4.3361,-6.2684,0;-.8675,1.5033,0;-3.2214,-10.6204,0;-2.5915,-4.521,0;.868,-.4979,0;2.6938,-.3126,0;-4.339,-7.2684,0;-4.3449,-9.2786,0;-3.4701,-1.012,0;-1.735,2.0008,0;-5.2022,-1.0146,0;.868,2.5137,0;-3.0914,-5.387,0;-2.0915,-3.655,0;-1.7254,-5.021,0;-5.6316,-2.7658,0;-5.6348,-4.2652,0;-4.7776,1.7361,0;-4.7699,.2367,0;2.8483,1.7923,0;-3.0312,-2.7646,0;-2.1695,.2431,0;-.4327,-.2506,0;3.7858,.5022,0;-3.3015,-7.2989,0;-2.9808,-7.8564,0;-5.7006,-7.8484,0;-5.3766,-7.2928,0;-2.9835,-8.6874,0;-3.3046,-9.2434,0;-5.385,-9.2373,0;-5.7028,-8.6794,0;-3.9802,2.9902,0;-2.9803,2.996,0;-3.4832,3.4931,0;-2.196,-11.066,0;-2.9627,-11.7081,0;-2.2584,-11.7704,0;1.984,2.5807,0;1.484,3.4467,0;2.167,3.2637,0;-3.8361,-6.2699,0;-4.8361,-6.267,0;-.6187,1.937,0;-1.1162,1.0695,0;-3.6047,-10.9414,0;-2.838,-10.2993,0;2.8483,-.7881,0;-3.0368,-1.2614,0;-1.7364,2.5008,0;-4.6682,-9.6601,0;
Duplicates	ChEBI191410_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191410_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191410_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191410_p7.sdf