CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196885 (2539728)

Formula C₃₂H₂₈F₃N₄

MW 525.6

InChIKey AJXUVZJOLJGULH-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

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 7.55

logP 6.7219

PSA 31.92

MR 158.584

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.9286

PM7_Total_Energy_ev -6441.54768

PM7_Electronic_Energy_ev -59687.41809

PM7_Dipole_Debye 33.2066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.159

PM7_LUMO_Energy_ev -3.991

PM7_COSMO_Area_square_ang 511.16

PM7_COSMO_Volue_cubic_ang 621.39

PM7_Electron_Affinity_ev 3.991

PM7_Ionization_Energy_ev 10.159

PM7_Energy_Gap_ev 6.168

PM7_Global_Hardness_ev 3.084

PM7_Global_Softness_ev 0.324254215304799

PM7_Chemical_Potential_ev -7.075

PM7_Electronigativity_ev 7.075

PM7_Back_Donation_Energy_ev -0.771

PM7_Electrophilicity_ev 8.115373702983138

OPENEYE_Name 6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]-4-[2-[2-(trifluoromethyl)phenyl]ethynyl]-9~{H}-pyrido[2,3-b]indole

SMILES C(#Cc1ccnc2c1c3cc(ccc3[nH]2)c4ccc(cc4)N5CC[N+](CC5)(C)C)c6ccccc6C(F)(F)F

Canonical_SMILES C[N+]1(C)CCN(CC1)c1ccc(cc1)c1ccc2c(c1)c1c(ccnc1[nH]2)C#Cc1ccccc1C(F)(F)F

InChI 1/C32H28F3N4/c1-39(2)19-17-38(18-20-39)26-12-9-22(10-13-26)25-11-14-29-27(21-25)30-24(15-16-36-31(30)37-29)8-7-23-5-3-4-6-28(23)32(33,34)35/h3-6,9-16,21H,17-20H2,1-2H3,(H,36,37)/q+1/f/h37H

InChI_3D 1S/C32H28F3N4/c1-39(2)19-17-38(18-20-39)26-12-9-22(10-13-26)25-11-14-29-27(21-25)30-24(15-16-36-31(30)37-29)8-7-23-5-3-4-6-28(23)32(33,34)35/h3-6,9-16,21H,17-20H2,1-2H3,(H,36,37)/q+1

AuxInfo 1/1/N:30,31,3,4,5,9,1,2,7,8,6,11,12,10,13,15,26,27,28,29,14,20,16,17,21,24,18,22,23,19,25,32,37,38,39,33,34,35,36/E:(1,2)(9,10)(12,13)(17,18)(19,20)(33,34,35)/F:m/E:m/CRV:39+1/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+FFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;s4;d6;d7;s8;;;d13;s1d5;s2s13;s14;d17s18;s7d8;s6d14s20;d9s16;s10d18;s11d12;s19;;;s26;s27;;;s22;s15d25;s23s25;s24s26s27;s28s29s30s31;s32;s32;s32;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s34;/rC:-3.0401,-3.0533,0;-3.3459,-2.1013,0;-1.4451,-5.1669,0;-2.1124,-5.9117,0;-1.751,-4.2148,0;;1.8179,-2.07,0;.5179,-3.219,0;-3.0955,-5.7024,0;-.6715,.7607,0;2.4836,-2.8232,0;1.1835,-3.9722,0;-4.6369,-.9329,0;-1.3124,-1.1604,0;-4.9434,.0258,0;-2.7342,-4.0054,0;-3.6518,-1.1492,0;-1.9803,-.4068,0;-2.9803,-.4033,0;.8384,-2.2718,0;-.3205,-.9605,0;-3.4114,-4.7482,0;-1.6599,.5538,0;2.1698,-3.7781,0;-3.2868,.5554,0;3.8115,-4.3259,0;2.5116,-5.4747,0;4.4771,-5.079,0;3.1772,-6.2278,0;5.8944,-6.2899,0;4.2048,-7.7832,0;-4.3895,-4.5399,0;-4.2648,.7681,0;-2.4768,1.1478,0;2.832,-4.5274,0;4.1632,-6.0337,0;-4.5978,-5.518,0;-4.1812,-3.5618,0;-5.3676,-4.3316,0;-.9561,-5.271,0;-1.9574,-6.3871,0;-1.4158,-3.8438,0;.49,.0996,0;1.9761,-1.5957,0;.0277,-3.3178,0;-3.4291,-6.0748,0;-.5139,1.2352,0;2.9733,-2.7224,0;1.0233,-4.4458,0;-4.9736,-1.3026,0;-1.4713,-1.6345,0;-5.4318,.1328,0;3.6276,-3.8609,0;4.2377,-4.0644,0;2.1998,-5.8656,0;2.0728,-5.2351,0;4.7878,-4.6872,0;4.9173,-5.3161,0;3.3584,-6.6938,0;2.7503,-6.488,0;5.9676,-5.7953,0;5.8212,-6.7845,0;6.389,-6.3631,0;4.7046,-7.7713,0;3.7049,-7.795,0;4.2167,-8.283,0;-2.4775,1.6478,0;

Duplicates CHEMBL5196885

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196885.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196885.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196885.sdf

Formula	C₃₂H₂₈F₃N₄
MW	525.6
InChIKey	AJXUVZJOLJGULH-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
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	7.55
logP	6.7219
PSA	31.92
MR	158.584
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.9286
PM7_Total_Energy_ev	-6441.54768
PM7_Electronic_Energy_ev	-59687.41809
PM7_Dipole_Debye	33.2066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.159
PM7_LUMO_Energy_ev	-3.991
PM7_COSMO_Area_square_ang	511.16
PM7_COSMO_Volue_cubic_ang	621.39
PM7_Electron_Affinity_ev	3.991
PM7_Ionization_Energy_ev	10.159
PM7_Energy_Gap_ev	6.168
PM7_Global_Hardness_ev	3.084
PM7_Global_Softness_ev	0.324254215304799
PM7_Chemical_Potential_ev	-7.075
PM7_Electronigativity_ev	7.075
PM7_Back_Donation_Energy_ev	-0.771
PM7_Electrophilicity_ev	8.115373702983138
OPENEYE_Name	6-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]-4-[2-[2-(trifluoromethyl)phenyl]ethynyl]-9~{H}-pyrido[2,3-b]indole
SMILES	C(#Cc1ccnc2c1c3cc(ccc3[nH]2)c4ccc(cc4)N5CC[N+](CC5)(C)C)c6ccccc6C(F)(F)F
Canonical_SMILES	C[N+]1(C)CCN(CC1)c1ccc(cc1)c1ccc2c(c1)c1c(ccnc1[nH]2)C#Cc1ccccc1C(F)(F)F
InChI	1/C32H28F3N4/c1-39(2)19-17-38(18-20-39)26-12-9-22(10-13-26)25-11-14-29-27(21-25)30-24(15-16-36-31(30)37-29)8-7-23-5-3-4-6-28(23)32(33,34)35/h3-6,9-16,21H,17-20H2,1-2H3,(H,36,37)/q+1/f/h37H
InChI_3D	1S/C32H28F3N4/c1-39(2)19-17-38(18-20-39)26-12-9-22(10-13-26)25-11-14-29-27(21-25)30-24(15-16-36-31(30)37-29)8-7-23-5-3-4-6-28(23)32(33,34)35/h3-6,9-16,21H,17-20H2,1-2H3,(H,36,37)/q+1
AuxInfo	1/1/N:30,31,3,4,5,9,1,2,7,8,6,11,12,10,13,15,26,27,28,29,14,20,16,17,21,24,18,22,23,19,25,32,37,38,39,33,34,35,36/E:(1,2)(9,10)(12,13)(17,18)(19,20)(33,34,35)/F:m/E:m/CRV:39+1/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+FFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;;s4;d6;d7;s8;;;d13;s1d5;s2s13;s14;d17s18;s7d8;s6d14s20;d9s16;s10d18;s11d12;s19;;;s26;s27;;;s22;s15d25;s23s25;s24s26s27;s28s29s30s31;s32;s32;s32;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s34;/rC:-3.0401,-3.0533,0;-3.3459,-2.1013,0;-1.4451,-5.1669,0;-2.1124,-5.9117,0;-1.751,-4.2148,0;;1.8179,-2.07,0;.5179,-3.219,0;-3.0955,-5.7024,0;-.6715,.7607,0;2.4836,-2.8232,0;1.1835,-3.9722,0;-4.6369,-.9329,0;-1.3124,-1.1604,0;-4.9434,.0258,0;-2.7342,-4.0054,0;-3.6518,-1.1492,0;-1.9803,-.4068,0;-2.9803,-.4033,0;.8384,-2.2718,0;-.3205,-.9605,0;-3.4114,-4.7482,0;-1.6599,.5538,0;2.1698,-3.7781,0;-3.2868,.5554,0;3.8115,-4.3259,0;2.5116,-5.4747,0;4.4771,-5.079,0;3.1772,-6.2278,0;5.8944,-6.2899,0;4.2048,-7.7832,0;-4.3895,-4.5399,0;-4.2648,.7681,0;-2.4768,1.1478,0;2.832,-4.5274,0;4.1632,-6.0337,0;-4.5978,-5.518,0;-4.1812,-3.5618,0;-5.3676,-4.3316,0;-.9561,-5.271,0;-1.9574,-6.3871,0;-1.4158,-3.8438,0;.49,.0996,0;1.9761,-1.5957,0;.0277,-3.3178,0;-3.4291,-6.0748,0;-.5139,1.2352,0;2.9733,-2.7224,0;1.0233,-4.4458,0;-4.9736,-1.3026,0;-1.4713,-1.6345,0;-5.4318,.1328,0;3.6276,-3.8609,0;4.2377,-4.0644,0;2.1998,-5.8656,0;2.0728,-5.2351,0;4.7878,-4.6872,0;4.9173,-5.3161,0;3.3584,-6.6938,0;2.7503,-6.488,0;5.9676,-5.7953,0;5.8212,-6.7845,0;6.389,-6.3631,0;4.7046,-7.7713,0;3.7049,-7.795,0;4.2167,-8.283,0;-2.4775,1.6478,0;
Duplicates	CHEMBL5196885
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196885.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196885.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196885.sdf