CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194018_p7 (2536579)

Formula C₂₇H₂₉ClN₇O₂S

MW 551.09

InChIKey KAVBMCHFVYVUGP-HKWBHBCINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.55

logP 5.2896

PSA 113.79

MR 155.239

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 228.30328

PM7_Total_Energy_ev -6036.27501

PM7_Electronic_Energy_ev -54576.15907

PM7_Dipole_Debye 12.55127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.874

PM7_LUMO_Energy_ev -3.908

PM7_COSMO_Area_square_ang 541.08

PM7_COSMO_Volue_cubic_ang 627.8

PM7_Electron_Affinity_ev 3.908

PM7_Ionization_Energy_ev 10.874

PM7_Energy_Gap_ev 6.966

PM7_Global_Hardness_ev 3.483

PM7_Global_Softness_ev 0.2871088142405972

PM7_Chemical_Potential_ev -7.391

PM7_Electronigativity_ev 7.391

PM7_Back_Donation_Energy_ev -0.87075

PM7_Electrophilicity_ev 7.841929514786104

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

SMILES c1ccnc(c1)S(=O)(=O)c2ccc(cc2)N3CC(C3)C[NH+]4CCC(CC4)Nc5c6c(ccc(n6)Cl)ncn5

Canonical_SMILES Clc1ccc2c(n1)c(ncn2)N[C@@H]1CC[N@H+](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)/p+1/fC27H29ClN7O2S/h32,34H/q+1

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)/p+1

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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-10.7661,-14.428,0;-10.0655,-15.1415,0;-.8723,.5045,0;-9.4485,-9.5913,0;-7.7741,-10.0458,0;-9.7118,-10.5613,0;-8.0374,-11.0159,0;-10.5041,-13.4629,0;;-9.0929,-14.8874,0;-3.4735,-.0022,0;-1.7377,-.0022,0;-1.7364,-1.0079,0;-8.481,-9.3384,0;-9.0076,-11.2786,0;-2.6056,-1.5057,0;-9.5315,-13.2087,0;.0013,-1.0057,0;-5.1073,-3.5497,0;-3.4777,-4.1452,0;-5.4523,-4.4939,0;-3.8227,-5.0894,0;-8.7161,-7.5057,0;-7.3514,-7.8762,0;-7.8486,-7.0086,0;-4.1218,-3.3802,0;-6.3302,-6.1385,0;-8.821,-13.9197,0;-2.6056,.5056,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;-8.219,-8.3733,0;-4.8118,-5.2685,0;-2.6059,-2.5057,0;-10.2347,-11.9817,0;-8.3045,-12.5056,0;-9.2696,-12.2437,0;.8673,-1.5058,0;-11.2499,-14.5544,0;-10.1986,-15.6235,0;-.8736,1.0045,0;-9.8004,-9.236,0;-7.2909,-9.9172,0;-10.1956,-10.6878,0;-7.684,-11.3695,0;-10.856,-13.1076,0;.4329,.2501,0;-8.7426,-15.2441,0;-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;-8.9647,-7.0719,0;-9.15,-7.7543,0;-7.1028,-8.31,0;-6.9176,-7.6276,0;-8.0971,-6.5748,0;-4.2917,-2.91,0;-6.0816,-6.5724,0;-6.5788,-5.7047,0;-2.173,-2.7558,0;-4.6405,-5.7382,0;

Duplicates CHEMBL5194018_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194018_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194018_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194018_p7.sdf

Formula	C₂₇H₂₉ClN₇O₂S
MW	551.09
InChIKey	KAVBMCHFVYVUGP-HKWBHBCINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.55
logP	5.2896
PSA	113.79
MR	155.239
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	228.30328
PM7_Total_Energy_ev	-6036.27501
PM7_Electronic_Energy_ev	-54576.15907
PM7_Dipole_Debye	12.55127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.874
PM7_LUMO_Energy_ev	-3.908
PM7_COSMO_Area_square_ang	541.08
PM7_COSMO_Volue_cubic_ang	627.8
PM7_Electron_Affinity_ev	3.908
PM7_Ionization_Energy_ev	10.874
PM7_Energy_Gap_ev	6.966
PM7_Global_Hardness_ev	3.483
PM7_Global_Softness_ev	0.2871088142405972
PM7_Chemical_Potential_ev	-7.391
PM7_Electronigativity_ev	7.391
PM7_Back_Donation_Energy_ev	-0.87075
PM7_Electrophilicity_ev	7.841929514786104
OPENEYE_Name	6-chloro-~{N}-[1-[[1-[4-(2-pyridylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-1-ium-4-yl]pyrido[3,2-d]pyrimidin-4-amine
SMILES	c1ccnc(c1)S(=O)(=O)c2ccc(cc2)N3CC(C3)C[NH+]4CCC(CC4)Nc5c6c(ccc(n6)Cl)ncn5
Canonical_SMILES	Clc1ccc2c(n1)c(ncn2)N[C@@H]1CC[N@H+](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)/p+1/fC27H29ClN7O2S/h32,34H/q+1
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)/p+1
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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-10.7661,-14.428,0;-10.0655,-15.1415,0;-.8723,.5045,0;-9.4485,-9.5913,0;-7.7741,-10.0458,0;-9.7118,-10.5613,0;-8.0374,-11.0159,0;-10.5041,-13.4629,0;;-9.0929,-14.8874,0;-3.4735,-.0022,0;-1.7377,-.0022,0;-1.7364,-1.0079,0;-8.481,-9.3384,0;-9.0076,-11.2786,0;-2.6056,-1.5057,0;-9.5315,-13.2087,0;.0013,-1.0057,0;-5.1073,-3.5497,0;-3.4777,-4.1452,0;-5.4523,-4.4939,0;-3.8227,-5.0894,0;-8.7161,-7.5057,0;-7.3514,-7.8762,0;-7.8486,-7.0086,0;-4.1218,-3.3802,0;-6.3302,-6.1385,0;-8.821,-13.9197,0;-2.6056,.5056,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;-8.219,-8.3733,0;-4.8118,-5.2685,0;-2.6059,-2.5057,0;-10.2347,-11.9817,0;-8.3045,-12.5056,0;-9.2696,-12.2437,0;.8673,-1.5058,0;-11.2499,-14.5544,0;-10.1986,-15.6235,0;-.8736,1.0045,0;-9.8004,-9.236,0;-7.2909,-9.9172,0;-10.1956,-10.6878,0;-7.684,-11.3695,0;-10.856,-13.1076,0;.4329,.2501,0;-8.7426,-15.2441,0;-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;-8.9647,-7.0719,0;-9.15,-7.7543,0;-7.1028,-8.31,0;-6.9176,-7.6276,0;-8.0971,-6.5748,0;-4.2917,-2.91,0;-6.0816,-6.5724,0;-6.5788,-5.7047,0;-2.173,-2.7558,0;-4.6405,-5.7382,0;
Duplicates	CHEMBL5194018_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194018_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194018_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194018_p7.sdf