CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195906_p0 (2538651)

Formula C₂₈H₃₁N₅S

MW 469.65

InChIKey QCRCLCQGMMCOIX-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.02

logP 6.1109

PSA 72.53

MR 150.018

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.02897

PM7_Total_Energy_ev -4964.05358

PM7_Electronic_Energy_ev -45552.94644

PM7_Dipole_Debye 1.19015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.426

PM7_LUMO_Energy_ev -1.172

PM7_COSMO_Area_square_ang 496.53

PM7_COSMO_Volue_cubic_ang 582.14

PM7_Electron_Affinity_ev 1.172

PM7_Ionization_Energy_ev 8.426

PM7_Energy_Gap_ev 7.254

PM7_Global_Hardness_ev 3.627

PM7_Global_Softness_ev 0.27570995312930796

PM7_Chemical_Potential_ev -4.799

PM7_Electronigativity_ev 4.799

PM7_Back_Donation_Energy_ev -0.90675

PM7_Electrophilicity_ev 3.1748553901295837

OPENEYE_Name 4-(benzothiophen-2-yl)-~{N}-[4-[(4-pyrrolidin-1-yl-1-piperidyl)methyl]phenyl]pyrimidin-2-amine

SMILES c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)CN5CCC(CC5)N6CCCC6

Canonical_SMILES C1CCN(C1)C1CCN(CC1)Cc1ccc(cc1)Nc1nccc(n1)c1cc2c(s1)cccc2

InChI 1/C28H31N5S/c1-2-6-26-22(5-1)19-27(34-26)25-11-14-29-28(31-25)30-23-9-7-21(8-10-23)20-32-17-12-24(13-18-32)33-15-3-4-16-33/h1-2,5-11,14,19,24H,3-4,12-13,15-18,20H2,(H,29,30,31)/f/h30H

InChI_3D 1S/C28H31N5S/c1-2-6-26-22(5-1)19-27(34-26)25-11-14-29-28(31-25)30-23-9-7-21(8-10-23)20-32-17-12-24(13-18-32)33-15-3-4-16-33/h1-2,5-11,14,19,24H,3-4,12-13,15-18,20H2,(H,29,30,31)

AuxInfo 1/1/N:1,2,19,20,3,8,4,5,6,7,9,21,22,11,23,24,25,26,10,28,13,12,14,27,16,15,17,18,29,33,30,32,31,34/E:(3,4)(7,8)(9,10)(12,13)(15,16)(17,18)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;d9;d3s10;s4d5;s6d7;d8s12;s9;d10s16;;;s19;;;s19;s20;s21;s22;s21s22;s13;s11d18;d16s18;s23s24s27;s25s26s28;s14s18;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s33;/rC:1.3695,-4.7834,0;.3637,-4.7834,0;1.8674,-3.9155,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;-.1442,-3.9153,0;;1.6822,-2.0896,0;0,1.0051,0;1.3708,-3.0474,0;5.205,-.0101,0;3.4668,1.0001,0;.3638,-3.0474,0;.8674,-.4976,0;.8674,-1.4976,0;1.7348,1.0051,0;12.0017,-1.9621,0;11.8332,-.9749,0;7.8062,-2.5254,0;8.6781,-1.0253,0;11.1151,-2.4245,0;10.8425,-.8278,0;6.9372,-2.0203,0;7.809,-.5202,0;8.6723,-2.0254,0;6.0696,-.5126,0;.8674,1.5126,0;1.7348,0,0;10.3969,-1.7281,0;6.9341,-1.0151,0;2.6023,1.5026,0;.0528,-2.0896,0;1.6201,-5.2161,0;.115,-5.2171,0;2.3674,-3.9157,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.6442,-3.9153,0;-.4327,-.2506,0;2.1577,-1.9352,0;-.4337,1.2538,0;12.4832,-1.8273,0;12.1857,-2.427,0;11.8541,-.4753,0;12.3321,-.9431,0;8.1273,-2.9087,0;7.4841,-2.9078,0;8.8509,-.5562,0;9.1701,-1.1145,0;11.3922,-2.8406,0;10.7308,-2.7443,0;10.3737,-.6537,0;10.9669,-.3435,0;6.7657,-2.49,0;6.4447,-1.934,0;7.4902,-.135,0;8.1323,-.1388,0;8.8424,-2.4955,0;6.3208,-.0803,0;5.8183,-.9449,0;2.6037,2.0026,0;

Duplicates CHEMBL5195906_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195906_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195906_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195906_p0.sdf

Formula	C₂₈H₃₁N₅S
MW	469.65
InChIKey	QCRCLCQGMMCOIX-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.02
logP	6.1109
PSA	72.53
MR	150.018
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.02897
PM7_Total_Energy_ev	-4964.05358
PM7_Electronic_Energy_ev	-45552.94644
PM7_Dipole_Debye	1.19015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.426
PM7_LUMO_Energy_ev	-1.172
PM7_COSMO_Area_square_ang	496.53
PM7_COSMO_Volue_cubic_ang	582.14
PM7_Electron_Affinity_ev	1.172
PM7_Ionization_Energy_ev	8.426
PM7_Energy_Gap_ev	7.254
PM7_Global_Hardness_ev	3.627
PM7_Global_Softness_ev	0.27570995312930796
PM7_Chemical_Potential_ev	-4.799
PM7_Electronigativity_ev	4.799
PM7_Back_Donation_Energy_ev	-0.90675
PM7_Electrophilicity_ev	3.1748553901295837
OPENEYE_Name	4-(benzothiophen-2-yl)-~{N}-[4-[(4-pyrrolidin-1-yl-1-piperidyl)methyl]phenyl]pyrimidin-2-amine
SMILES	c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4ccc(cc4)CN5CCC(CC5)N6CCCC6
Canonical_SMILES	C1CCN(C1)C1CCN(CC1)Cc1ccc(cc1)Nc1nccc(n1)c1cc2c(s1)cccc2
InChI	1/C28H31N5S/c1-2-6-26-22(5-1)19-27(34-26)25-11-14-29-28(31-25)30-23-9-7-21(8-10-23)20-32-17-12-24(13-18-32)33-15-3-4-16-33/h1-2,5-11,14,19,24H,3-4,12-13,15-18,20H2,(H,29,30,31)/f/h30H
InChI_3D	1S/C28H31N5S/c1-2-6-26-22(5-1)19-27(34-26)25-11-14-29-28(31-25)30-23-9-7-21(8-10-23)20-32-17-12-24(13-18-32)33-15-3-4-16-33/h1-2,5-11,14,19,24H,3-4,12-13,15-18,20H2,(H,29,30,31)
AuxInfo	1/1/N:1,2,19,20,3,8,4,5,6,7,9,21,22,11,23,24,25,26,10,28,13,12,14,27,16,15,17,18,29,33,30,32,31,34/E:(3,4)(7,8)(9,10)(12,13)(15,16)(17,18)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;d9;d3s10;s4d5;s6d7;d8s12;s9;d10s16;;;s19;;;s19;s20;s21;s22;s21s22;s13;s11d18;d16s18;s23s24s27;s25s26s28;s14s18;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s33;/rC:1.3695,-4.7834,0;.3637,-4.7834,0;1.8674,-3.9155,0;4.3389,-.5102,0;5.2108,.9899,0;3.4699,-.005,0;4.3417,1.495,0;-.1442,-3.9153,0;;1.6822,-2.0896,0;0,1.0051,0;1.3708,-3.0474,0;5.205,-.0101,0;3.4668,1.0001,0;.3638,-3.0474,0;.8674,-.4976,0;.8674,-1.4976,0;1.7348,1.0051,0;12.0017,-1.9621,0;11.8332,-.9749,0;7.8062,-2.5254,0;8.6781,-1.0253,0;11.1151,-2.4245,0;10.8425,-.8278,0;6.9372,-2.0203,0;7.809,-.5202,0;8.6723,-2.0254,0;6.0696,-.5126,0;.8674,1.5126,0;1.7348,0,0;10.3969,-1.7281,0;6.9341,-1.0151,0;2.6023,1.5026,0;.0528,-2.0896,0;1.6201,-5.2161,0;.115,-5.2171,0;2.3674,-3.9157,0;4.3382,-1.0102,0;5.6449,1.238,0;3.0369,-.2551,0;4.3446,1.995,0;-.6442,-3.9153,0;-.4327,-.2506,0;2.1577,-1.9352,0;-.4337,1.2538,0;12.4832,-1.8273,0;12.1857,-2.427,0;11.8541,-.4753,0;12.3321,-.9431,0;8.1273,-2.9087,0;7.4841,-2.9078,0;8.8509,-.5562,0;9.1701,-1.1145,0;11.3922,-2.8406,0;10.7308,-2.7443,0;10.3737,-.6537,0;10.9669,-.3435,0;6.7657,-2.49,0;6.4447,-1.934,0;7.4902,-.135,0;8.1323,-.1388,0;8.8424,-2.4955,0;6.3208,-.0803,0;5.8183,-.9449,0;2.6037,2.0026,0;
Duplicates	CHEMBL5195906_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195906_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195906_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195906_p0.sdf