CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194018_p0 (2536578)

Formula C₂₇H₂₈ClN₇O₂S

MW 550.08

InChIKey KAVBMCHFVYVUGP-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.55

logP 5.0754

PSA 112.59

MR 154.277

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.89765

PM7_Total_Energy_ev -6029.31903

PM7_Electronic_Energy_ev -53629.21899

PM7_Dipole_Debye 7.18694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.288

PM7_LUMO_Energy_ev -1.591

PM7_COSMO_Area_square_ang 540.53

PM7_COSMO_Volue_cubic_ang 625.91

PM7_Electron_Affinity_ev 1.591

PM7_Ionization_Energy_ev 8.288

PM7_Energy_Gap_ev 6.697

PM7_Global_Hardness_ev 3.3485

PM7_Global_Softness_ev 0.2986411826190832

PM7_Chemical_Potential_ev -4.9395

PM7_Electronigativity_ev 4.9395

PM7_Back_Donation_Energy_ev -0.837125

PM7_Electrophilicity_ev 3.6432223756906077

OPENEYE_Name 6-chloro-~{N}-[1-[[1-[4-(2-pyridylsulfonyl)phenyl]azetidin-3-yl]methyl]-4-piperidyl]pyrido[3,2-d]pyrimidin-4-amine

SMILES c1ccnc(c1)S(=O)(=O)c2ccc(cc2)N3CC(C3)CN4CCC(CC4)Nc5c6c(ccc(n6)Cl)ncn5

Canonical_SMILES Clc1ccc2c(n1)c(ncn2)NC1CCN(CC1)CC1CN(C1)c1ccc(cc1)S(=O)(=O)c1ccccn1

InChI 1/C27H28ClN7O2S/c28-24-9-8-23-26(33-24)27(31-18-30-23)32-20-10-13-34(14-11-20)15-19-16-35(17-19)21-4-6-22(7-5-21)38(36,37)25-3-1-2-12-29-25/h1-9,12,18-20H,10-11,13-17H2,(H,30,31,32)/f/h32H

InChI_3D 1S/C27H28ClN7O2S/c28-24-9-8-23-26(33-24)27(31-18-30-23)32-20-10-13-34(14-11-20)15-19-16-35(17-19)21-4-6-22(7-5-21)38(36,37)25-3-1-2-12-29-25/h1-9,12,18-20H,10-11,13-17H2,(H,30,31,32)

AuxInfo 1/1/N:1,2,8,4,5,6,7,3,9,19,20,10,21,22,27,23,24,11,25,26,14,15,12,18,17,13,16,38,28,29,30,34,31,33,32,35,36,37/E:(4,5)(6,7)(10,11)(13,14)(16,17)(36,37)/F:m/E:m/CRV:38.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;s1;d3;s2;;s3;d12;s4d5;s6d7;s13;d8;s9;;;s19;s20;;;s23s24;s19s20;s25;d10s17;d11s12;s11d16;s13d18;s14s23s24;s21s22s27;s16s26;;;s15s17d35d36;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s34;/rC:-12.5745,-11.982,0;-13.3963,-11.4122,0;-.8723,.5045,0;-8.0305,-9.8652,0;-8.7617,-8.2918,0;-8.942,-10.2888,0;-9.6732,-8.7154,0;-11.6677,-11.5605,0;;-13.3104,-10.4107,0;-3.4735,-.0022,0;-1.7377,-.0022,0;-1.7364,-1.0079,0;-7.9449,-8.8688,0;-9.768,-9.7161,0;-2.6056,-1.5057,0;-11.5817,-10.559,0;.0013,-1.0057,0;-5.1073,-3.5497,0;-3.4777,-4.1452,0;-5.4523,-4.4939,0;-3.8227,-5.0894,0;-6.0989,-8.7906,0;-6.6948,-7.5082,0;-5.7557,-7.8514,0;-4.1218,-3.3802,0;-5.155,-6.2077,0;-12.4027,-9.979,0;-2.6056,.5056,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;-7.038,-8.4474,0;-4.8118,-5.2685,0;-2.6059,-2.5057,0;-10.2534,-11.0444,0;-11.0963,-9.2307,0;-10.6749,-10.1376,0;.8673,-1.5058,0;-12.6173,-12.4802,0;-13.8488,-11.6249,0;-.8736,1.0045,0;-7.6208,-10.1519,0;-8.7167,-7.7938,0;-8.9848,-10.787,0;-10.0816,-8.4269,0;-11.258,-11.8472,0;.4329,.2501,0;-13.7213,-10.1258,0;-3.9072,.2465,0;-5.1057,-3.0497,0;-5.5995,-3.4618,0;-3.0448,-4.3954,0;-3.1566,-3.762,0;-5.8845,-4.2425,0;-5.7757,-4.8752,0;-3.8214,-5.5894,0;-3.3303,-5.1759,0;-5.6293,-8.9622,0;-6.2705,-9.2602,0;-7.1645,-7.3366,0;-6.5232,-7.0386,0;-5.286,-8.023,0;-4.2917,-2.91,0;-5.6246,-6.0361,0;-4.6854,-6.3793,0;-2.173,-2.7558,0;

Duplicates CHEMBL5194018_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194018_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194018_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194018_p0.sdf

Formula	C₂₇H₂₈ClN₇O₂S
MW	550.08
InChIKey	KAVBMCHFVYVUGP-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.55
logP	5.0754
PSA	112.59
MR	154.277
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.89765
PM7_Total_Energy_ev	-6029.31903
PM7_Electronic_Energy_ev	-53629.21899
PM7_Dipole_Debye	7.18694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.288
PM7_LUMO_Energy_ev	-1.591
PM7_COSMO_Area_square_ang	540.53
PM7_COSMO_Volue_cubic_ang	625.91
PM7_Electron_Affinity_ev	1.591
PM7_Ionization_Energy_ev	8.288
PM7_Energy_Gap_ev	6.697
PM7_Global_Hardness_ev	3.3485
PM7_Global_Softness_ev	0.2986411826190832
PM7_Chemical_Potential_ev	-4.9395
PM7_Electronigativity_ev	4.9395
PM7_Back_Donation_Energy_ev	-0.837125
PM7_Electrophilicity_ev	3.6432223756906077
OPENEYE_Name	6-chloro-~{N}-[1-[[1-[4-(2-pyridylsulfonyl)phenyl]azetidin-3-yl]methyl]-4-piperidyl]pyrido[3,2-d]pyrimidin-4-amine
SMILES	c1ccnc(c1)S(=O)(=O)c2ccc(cc2)N3CC(C3)CN4CCC(CC4)Nc5c6c(ccc(n6)Cl)ncn5
Canonical_SMILES	Clc1ccc2c(n1)c(ncn2)NC1CCN(CC1)CC1CN(C1)c1ccc(cc1)S(=O)(=O)c1ccccn1
InChI	1/C27H28ClN7O2S/c28-24-9-8-23-26(33-24)27(31-18-30-23)32-20-10-13-34(14-11-20)15-19-16-35(17-19)21-4-6-22(7-5-21)38(36,37)25-3-1-2-12-29-25/h1-9,12,18-20H,10-11,13-17H2,(H,30,31,32)/f/h32H
InChI_3D	1S/C27H28ClN7O2S/c28-24-9-8-23-26(33-24)27(31-18-30-23)32-20-10-13-34(14-11-20)15-19-16-35(17-19)21-4-6-22(7-5-21)38(36,37)25-3-1-2-12-29-25/h1-9,12,18-20H,10-11,13-17H2,(H,30,31,32)
AuxInfo	1/1/N:1,2,8,4,5,6,7,3,9,19,20,10,21,22,27,23,24,11,25,26,14,15,12,18,17,13,16,38,28,29,30,34,31,33,32,35,36,37/E:(4,5)(6,7)(10,11)(13,14)(16,17)(36,37)/F:m/E:m/CRV:38.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d4;s5;s1;d3;s2;;s3;d12;s4d5;s6d7;s13;d8;s9;;;s19;s20;;;s23s24;s19s20;s25;d10s17;d11s12;s11d16;s13d18;s14s23s24;s21s22s27;s16s26;;;s15s17d35d36;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s34;/rC:-12.5745,-11.982,0;-13.3963,-11.4122,0;-.8723,.5045,0;-8.0305,-9.8652,0;-8.7617,-8.2918,0;-8.942,-10.2888,0;-9.6732,-8.7154,0;-11.6677,-11.5605,0;;-13.3104,-10.4107,0;-3.4735,-.0022,0;-1.7377,-.0022,0;-1.7364,-1.0079,0;-7.9449,-8.8688,0;-9.768,-9.7161,0;-2.6056,-1.5057,0;-11.5817,-10.559,0;.0013,-1.0057,0;-5.1073,-3.5497,0;-3.4777,-4.1452,0;-5.4523,-4.4939,0;-3.8227,-5.0894,0;-6.0989,-8.7906,0;-6.6948,-7.5082,0;-5.7557,-7.8514,0;-4.1218,-3.3802,0;-5.155,-6.2077,0;-12.4027,-9.979,0;-2.6056,.5056,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;-7.038,-8.4474,0;-4.8118,-5.2685,0;-2.6059,-2.5057,0;-10.2534,-11.0444,0;-11.0963,-9.2307,0;-10.6749,-10.1376,0;.8673,-1.5058,0;-12.6173,-12.4802,0;-13.8488,-11.6249,0;-.8736,1.0045,0;-7.6208,-10.1519,0;-8.7167,-7.7938,0;-8.9848,-10.787,0;-10.0816,-8.4269,0;-11.258,-11.8472,0;.4329,.2501,0;-13.7213,-10.1258,0;-3.9072,.2465,0;-5.1057,-3.0497,0;-5.5995,-3.4618,0;-3.0448,-4.3954,0;-3.1566,-3.762,0;-5.8845,-4.2425,0;-5.7757,-4.8752,0;-3.8214,-5.5894,0;-3.3303,-5.1759,0;-5.6293,-8.9622,0;-6.2705,-9.2602,0;-7.1645,-7.3366,0;-6.5232,-7.0386,0;-5.286,-8.023,0;-4.2917,-2.91,0;-5.6246,-6.0361,0;-4.6854,-6.3793,0;-2.173,-2.7558,0;
Duplicates	CHEMBL5194018_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194018_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194018_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194018_p0.sdf