CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187936_p0 (2529875)

Formula C₂₃H₂₃BrFN₇S

MW 528.45

InChIKey RZJXUFPBIVCYEB-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.07

logP 5.9242

PSA 121.05

MR 138.015

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.99956

PM7_Total_Energy_ev -5301.23588

PM7_Electronic_Energy_ev -46697.84431

PM7_Dipole_Debye 1.51802

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.127

PM7_LUMO_Energy_ev -0.985

PM7_COSMO_Area_square_ang 478.48

PM7_COSMO_Volue_cubic_ang 558.59

PM7_Electron_Affinity_ev 0.985

PM7_Ionization_Energy_ev 8.127

PM7_Energy_Gap_ev 7.142

PM7_Global_Hardness_ev 3.571

PM7_Global_Softness_ev 0.2800336040324839

PM7_Chemical_Potential_ev -4.556

PM7_Electronigativity_ev 4.556

PM7_Back_Donation_Energy_ev -0.89275

PM7_Electrophilicity_ev 2.9063478017362083

OPENEYE_Name 4-[3-[1-(aminomethyl)propylidene]azetidin-1-yl]-2-[(5-bromo-2-pyridyl)sulfanyl]-6-fluoro-~{N}-methyl-9~{H}-pyrimido[4,5-b]indol-8-amine

SMILES c1cc(ncc1Br)Sc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5CC(=C(CC)CN)C5

Canonical_SMILES CCC(=C1CN(C1)c1nc(Sc2ccc(cn2)Br)nc2c1c1cc(F)cc(c1[nH]2)NC)CN

InChI 1/C23H23BrFN7S/c1-3-12(8-26)13-10-32(11-13)22-19-16-6-15(25)7-17(27-2)20(16)29-21(19)30-23(31-22)33-18-5-4-14(24)9-28-18/h4-7,9,27H,3,8,10-11,26H2,1-2H3,(H,29,30,31)/f/h29H

InChI_3D 1S/C23H23BrFN7S/c1-3-12(8-26)13-10-32(11-13)22-19-16-6-15(25)7-17(27-2)20(16)29-21(19)30-23(31-22)33-18-5-4-14(24)9-28-18/h4-7,9,27H,3,8,10-11,26H2,1-2H3,(H,29,30,31)

AuxInfo 1/1/N:20,21,22,1,2,3,4,23,5,18,19,17,16,11,10,6,9,14,7,8,12,13,15,33,31,29,30,24,27,25,26,28,32/E:(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNFSBrHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s6;s6;s4d8;s3d4;s1d5;d7;s7;s2;;;d16;s16;s16;;;s17s20;s17;s5d14;s12d15;d13s15;s8s12;s13s18s19;s23;s9s21;s10;s14s15;s11;s1;s2;s3;s4;s5;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;s29;s29;s30;/rC:-5.8472,2.8865,0;-5.544,1.9335,0;-1.3124,-1.1604,0;;-7.5022,2.3653,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-.6715,.7607,0;-.3205,-.9605,0;-6.8228,3.1061,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-6.2234,1.1927,0;-4.9434,.0258,0;-2.9134,-3.4476,0;-2.6075,-4.3997,0;-2.4565,-2.5582,0;-3.8028,-2.9907,0;-3.9507,-5.8815,0;-1.0207,2.4572,0;-3.2791,-5.1406,0;-1.6301,-4.6108,0;-7.2059,1.4048,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-3.3459,-2.1013,0;-.6526,-4.822,0;-.3563,1.7097,0;.3417,-1.7098,0;-5.9203,.2397,0;-7.1218,4.0604,0;-5.5093,3.255,0;-5.0558,1.8258,0;-1.4713,-1.6345,0;.49,.0996,0;-7.99,2.4751,0;-2.0118,-2.7866,0;-2.228,-2.1134,0;-4.2476,-2.7622,0;-4.0313,-3.4354,0;-4.3212,-5.5457,0;-3.5802,-6.2173,0;-4.2865,-6.252,0;-1.3944,2.125,0;-1.3528,2.8309,0;-.6469,2.7894,0;-3.6496,-4.8048,0;-2.9087,-5.4764,0;-1.7357,-5.0995,0;-1.5245,-4.1221,0;-2.4775,1.6478,0;-.4997,-5.298,0;-.3168,-4.4515,0;.1334,1.8105,0;

Duplicates CHEMBL5187936_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187936_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187936_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187936_p0.sdf

Formula	C₂₃H₂₃BrFN₇S
MW	528.45
InChIKey	RZJXUFPBIVCYEB-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.07
logP	5.9242
PSA	121.05
MR	138.015
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.99956
PM7_Total_Energy_ev	-5301.23588
PM7_Electronic_Energy_ev	-46697.84431
PM7_Dipole_Debye	1.51802
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.127
PM7_LUMO_Energy_ev	-0.985
PM7_COSMO_Area_square_ang	478.48
PM7_COSMO_Volue_cubic_ang	558.59
PM7_Electron_Affinity_ev	0.985
PM7_Ionization_Energy_ev	8.127
PM7_Energy_Gap_ev	7.142
PM7_Global_Hardness_ev	3.571
PM7_Global_Softness_ev	0.2800336040324839
PM7_Chemical_Potential_ev	-4.556
PM7_Electronigativity_ev	4.556
PM7_Back_Donation_Energy_ev	-0.89275
PM7_Electrophilicity_ev	2.9063478017362083
OPENEYE_Name	4-[3-[1-(aminomethyl)propylidene]azetidin-1-yl]-2-[(5-bromo-2-pyridyl)sulfanyl]-6-fluoro-~{N}-methyl-9~{H}-pyrimido[4,5-b]indol-8-amine
SMILES	c1cc(ncc1Br)Sc2nc3c(c4cc(cc(c4[nH]3)NC)F)c(n2)N5CC(=C(CC)CN)C5
Canonical_SMILES	CCC(=C1CN(C1)c1nc(Sc2ccc(cn2)Br)nc2c1c1cc(F)cc(c1[nH]2)NC)CN
InChI	1/C23H23BrFN7S/c1-3-12(8-26)13-10-32(11-13)22-19-16-6-15(25)7-17(27-2)20(16)29-21(19)30-23(31-22)33-18-5-4-14(24)9-28-18/h4-7,9,27H,3,8,10-11,26H2,1-2H3,(H,29,30,31)/f/h29H
InChI_3D	1S/C23H23BrFN7S/c1-3-12(8-26)13-10-32(11-13)22-19-16-6-15(25)7-17(27-2)20(16)29-21(19)30-23(31-22)33-18-5-4-14(24)9-28-18/h4-7,9,27H,3,8,10-11,26H2,1-2H3,(H,29,30,31)
AuxInfo	1/1/N:20,21,22,1,2,3,4,23,5,18,19,17,16,11,10,6,9,14,7,8,12,13,15,33,31,29,30,24,27,25,26,28,32/E:(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNFSBrHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s6;s6;s4d8;s3d4;s1d5;d7;s7;s2;;;d16;s16;s16;;;s17s20;s17;s5d14;s12d15;d13s15;s8s12;s13s18s19;s23;s9s21;s10;s14s15;s11;s1;s2;s3;s4;s5;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s27;s29;s29;s30;/rC:-5.8472,2.8865,0;-5.544,1.9335,0;-1.3124,-1.1604,0;;-7.5022,2.3653,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-.6715,.7607,0;-.3205,-.9605,0;-6.8228,3.1061,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-6.2234,1.1927,0;-4.9434,.0258,0;-2.9134,-3.4476,0;-2.6075,-4.3997,0;-2.4565,-2.5582,0;-3.8028,-2.9907,0;-3.9507,-5.8815,0;-1.0207,2.4572,0;-3.2791,-5.1406,0;-1.6301,-4.6108,0;-7.2059,1.4048,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-3.3459,-2.1013,0;-.6526,-4.822,0;-.3563,1.7097,0;.3417,-1.7098,0;-5.9203,.2397,0;-7.1218,4.0604,0;-5.5093,3.255,0;-5.0558,1.8258,0;-1.4713,-1.6345,0;.49,.0996,0;-7.99,2.4751,0;-2.0118,-2.7866,0;-2.228,-2.1134,0;-4.2476,-2.7622,0;-4.0313,-3.4354,0;-4.3212,-5.5457,0;-3.5802,-6.2173,0;-4.2865,-6.252,0;-1.3944,2.125,0;-1.3528,2.8309,0;-.6469,2.7894,0;-3.6496,-4.8048,0;-2.9087,-5.4764,0;-1.7357,-5.0995,0;-1.5245,-4.1221,0;-2.4775,1.6478,0;-.4997,-5.298,0;-.3168,-4.4515,0;.1334,1.8105,0;
Duplicates	CHEMBL5187936_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187936_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187936_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187936_p0.sdf