CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192780_p7 (2535211)

Formula C₂₉H₄₁N₇O₃S

MW 567.75

InChIKey MWXGAMJNJKYTPA-RFSSMIEZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 81

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.53

logP 2.8678

PSA 114.57

MR 166.157

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 363.46845

PM7_Total_Energy_ev -6463.55366

PM7_Electronic_Energy_ev -61687.19971

PM7_Dipole_Debye 40.78304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.904

PM7_LUMO_Energy_ev -5.876

PM7_COSMO_Area_square_ang 598.69

PM7_COSMO_Volue_cubic_ang 693.99

PM7_Electron_Affinity_ev 5.876

PM7_Ionization_Energy_ev 11.904

PM7_Energy_Gap_ev 6.028

PM7_Global_Hardness_ev 3.014

PM7_Global_Softness_ev 0.33178500331785005

PM7_Chemical_Potential_ev -8.89

PM7_Electronigativity_ev 8.89

PM7_Back_Donation_Energy_ev -0.7535

PM7_Electrophilicity_ev 13.110832780358328

OPENEYE_Name 2-[4-[[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-1-ium-4-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxyethyl-dimethyl-ammonium

SMILES c1cc(nc2c1ncnc2NC3CC[NH+](CC3)CC4CN(C4)c5ccc(cc5)S(=O)(=O)C6CC6)OCC[NH+](C)C

Canonical_SMILES C[NH+](CCOc1ccc2c(n1)c(ncn2)N[C@@H]1CC[N@H+](CC1)CC1CN(C1)c1ccc(cc1)S(=O)(=O)C1CC1)C

InChI 1/C29H39N7O3S/c1-34(2)15-16-39-27-10-9-26-28(33-27)29(31-20-30-26)32-22-11-13-35(14-12-22)17-21-18-36(19-21)23-3-5-24(6-4-23)40(37,38)25-7-8-25/h3-6,9-10,20-22,25H,7-8,11-19H2,1-2H3,(H,30,31,32)/p+2/fC29H41N7O3S/h32,34-35H/q+2

InChI_3D 1S/C29H39N7O3S/c1-34(2)15-16-39-27-10-9-26-28(33-27)29(31-20-30-26)32-22-11-13-35(14-12-22)17-21-18-36(19-21)23-3-5-24(6-4-23)40(37,38)25-7-8-25/h3-6,9-10,20-22,25H,7-8,11-19H2,1-2H3,(H,30,31,32)/p+2

AuxInfo 1/1/N:25,26,2,3,4,5,14,15,1,6,16,17,18,19,28,29,27,20,21,7,22,23,10,11,24,8,13,9,12,30,31,35,32,36,34,33,37,38,39,40/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(18,19)(37,38)/F:m/E:m/CRV:40.6/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;d8;s2d3;s4d5;s9;s6;;s14;;;s16;s17;;;s20s21;s16s17;s14s15;;;s22;;s28;d7s8;s7d12;s9d13;s10s20s21;s18s19s27;s12s23;s25s26s28;;;s13s29;s11s24d37d38;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s35;s34;s36;/rC:-.8723,.5045,0;-9.4485,-9.5913,0;-7.7741,-10.0458,0;-9.7118,-10.5613,0;-8.0374,-11.0159,0;;-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;.0013,-1.0057,0;-8.8217,-14.3596,0;-9.6425,-14.9308,0;-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;-9.728,-13.9325,0;2.9656,.86,0;4.3316,.4938,0;-6.3302,-6.1385,0;2.5994,-.506,0;1.7334,-1.0059,0;-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;3.4655,-.0061,0;-10.2347,-11.9817,0;-8.3045,-12.5056,0;.8673,-1.5058,0;-9.2696,-12.2437,0;-.8736,1.0045,0;-9.8004,-9.236,0;-7.2909,-9.9172,0;-10.1956,-10.6878,0;-7.684,-11.3695,0;.4329,.2501,0;-3.9072,.2465,0;-8.4693,-14.7143,0;-8.5334,-13.951,0;-10.1258,-15.0591,0;-9.4323,-15.3845,0;-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;-10.226,-13.8877,0;2.5326,.61,0;3.3987,1.1099,0;2.7157,1.293,0;4.0817,.9268,0;4.5816,.0607,0;4.7646,.7437,0;-6.0816,-6.5724,0;-6.5788,-5.7047,0;2.3495,-.073,0;2.8494,-.939,0;1.9833,-1.4389,0;1.4834,-.5729,0;-2.173,-2.7558,0;-4.6405,-5.7382,0;3.7155,-.4391,0;

Duplicates CHEMBL5192780_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192780_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192780_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192780_p7.sdf

Formula	C₂₉H₄₁N₇O₃S
MW	567.75
InChIKey	MWXGAMJNJKYTPA-RFSSMIEZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	81
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.53
logP	2.8678
PSA	114.57
MR	166.157
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	363.46845
PM7_Total_Energy_ev	-6463.55366
PM7_Electronic_Energy_ev	-61687.19971
PM7_Dipole_Debye	40.78304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.904
PM7_LUMO_Energy_ev	-5.876
PM7_COSMO_Area_square_ang	598.69
PM7_COSMO_Volue_cubic_ang	693.99
PM7_Electron_Affinity_ev	5.876
PM7_Ionization_Energy_ev	11.904
PM7_Energy_Gap_ev	6.028
PM7_Global_Hardness_ev	3.014
PM7_Global_Softness_ev	0.33178500331785005
PM7_Chemical_Potential_ev	-8.89
PM7_Electronigativity_ev	8.89
PM7_Back_Donation_Energy_ev	-0.7535
PM7_Electrophilicity_ev	13.110832780358328
OPENEYE_Name	2-[4-[[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-1-ium-4-yl]amino]pyrido[3,2-d]pyrimidin-6-yl]oxyethyl-dimethyl-ammonium
SMILES	c1cc(nc2c1ncnc2NC3CC[NH+](CC3)CC4CN(C4)c5ccc(cc5)S(=O)(=O)C6CC6)OCC[NH+](C)C
Canonical_SMILES	C[NH+](CCOc1ccc2c(n1)c(ncn2)N[C@@H]1CC[N@H+](CC1)CC1CN(C1)c1ccc(cc1)S(=O)(=O)C1CC1)C
InChI	1/C29H39N7O3S/c1-34(2)15-16-39-27-10-9-26-28(33-27)29(31-20-30-26)32-22-11-13-35(14-12-22)17-21-18-36(19-21)23-3-5-24(6-4-23)40(37,38)25-7-8-25/h3-6,9-10,20-22,25H,7-8,11-19H2,1-2H3,(H,30,31,32)/p+2/fC29H41N7O3S/h32,34-35H/q+2
InChI_3D	1S/C29H39N7O3S/c1-34(2)15-16-39-27-10-9-26-28(33-27)29(31-20-30-26)32-22-11-13-35(14-12-22)17-21-18-36(19-21)23-3-5-24(6-4-23)40(37,38)25-7-8-25/h3-6,9-10,20-22,25H,7-8,11-19H2,1-2H3,(H,30,31,32)/p+2
AuxInfo	1/1/N:25,26,2,3,4,5,14,15,1,6,16,17,18,19,28,29,27,20,21,7,22,23,10,11,24,8,13,9,12,30,31,35,32,36,34,33,37,38,39,40/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(18,19)(37,38)/F:m/E:m/CRV:40.6/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;d8;s2d3;s4d5;s9;s6;;s14;;;s16;s17;;;s20s21;s16s17;s14s15;;;s22;;s28;d7s8;s7d12;s9d13;s10s20s21;s18s19s27;s12s23;s25s26s28;;;s13s29;s11s24d37d38;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s35;s34;s36;/rC:-.8723,.5045,0;-9.4485,-9.5913,0;-7.7741,-10.0458,0;-9.7118,-10.5613,0;-8.0374,-11.0159,0;;-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;.0013,-1.0057,0;-8.8217,-14.3596,0;-9.6425,-14.9308,0;-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;-9.728,-13.9325,0;2.9656,.86,0;4.3316,.4938,0;-6.3302,-6.1385,0;2.5994,-.506,0;1.7334,-1.0059,0;-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;3.4655,-.0061,0;-10.2347,-11.9817,0;-8.3045,-12.5056,0;.8673,-1.5058,0;-9.2696,-12.2437,0;-.8736,1.0045,0;-9.8004,-9.236,0;-7.2909,-9.9172,0;-10.1956,-10.6878,0;-7.684,-11.3695,0;.4329,.2501,0;-3.9072,.2465,0;-8.4693,-14.7143,0;-8.5334,-13.951,0;-10.1258,-15.0591,0;-9.4323,-15.3845,0;-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;-10.226,-13.8877,0;2.5326,.61,0;3.3987,1.1099,0;2.7157,1.293,0;4.0817,.9268,0;4.5816,.0607,0;4.7646,.7437,0;-6.0816,-6.5724,0;-6.5788,-5.7047,0;2.3495,-.073,0;2.8494,-.939,0;1.9833,-1.4389,0;1.4834,-.5729,0;-2.173,-2.7558,0;-4.6405,-5.7382,0;3.7155,-.4391,0;
Duplicates	CHEMBL5192780_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192780_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192780_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192780_p7.sdf