CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194316_p7 (2536920)

Formula C₂₇H₂₉ClN₇O₂S

MW 551.09

InChIKey TZJJYSBXBIRZAH-PUWHWMBONA-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 2.75

logP 5.2896

PSA 113.79

MR 155.239

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 233.77031

PM7_Total_Energy_ev -6036.04871

PM7_Electronic_Energy_ev -54431.93942

PM7_Dipole_Debye 12.57699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.176

PM7_LUMO_Energy_ev -4.087

PM7_COSMO_Area_square_ang 538.11

PM7_COSMO_Volue_cubic_ang 627.07

PM7_Electron_Affinity_ev 4.087

PM7_Ionization_Energy_ev 11.176

PM7_Energy_Gap_ev 7.089

PM7_Global_Hardness_ev 3.5445

PM7_Global_Softness_ev 0.2821272393849626

PM7_Chemical_Potential_ev -7.6315

PM7_Electronigativity_ev 7.6315

PM7_Back_Donation_Energy_ev -0.886125

PM7_Electrophilicity_ev 8.21551590492312

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

SMILES c1cc(ccc1N2CC(C2)C[NH+]3CCC(CC3)Nc4c5cc(ncc5ncn4)Cl)S(=O)(=O)c6ccncc6

Canonical_SMILES Clc1ncc2c(c1)c(ncn2)N[C@@H]1CC[N@H+](CC1)CC1CN(C1)c1ccc(cc1)S(=O)(=O)c1ccncc1

InChI 1/C27H28ClN7O2S/c28-26-13-24-25(14-30-26)31-18-32-27(24)33-20-7-11-34(12-8-20)15-19-16-35(17-19)21-1-3-22(4-2-21)38(36,37)23-5-9-29-10-6-23/h1-6,9-10,13-14,18-20H,7-8,11-12,15-17H2,(H,31,32,33)/p+1/fC27H29ClN7O2S/h33-34H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,6,19,20,8,9,21,22,7,10,27,23,24,11,25,26,14,15,16,12,13,18,17,38,28,29,30,31,34,33,32,35,36,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(36,37)/F:m/E:m/CRV:38.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s6;;;d7;d10s12;s1d2;s3d4;s5d6;s12;s7;;;s19;s20;;;s23s24;s19s20;s25;s8d9;s10d18;d11s13;s11d17;s14s23s24;s21s22s27;s17s26;;;s15s16d35d36;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:-9.4472,9.5991,0;-7.7726,10.053,0;-9.7102,10.5692,0;-8.0356,11.0232,0;-10.4965,13.4697,0;-8.822,13.9237,0;-.8736,1.5102,0;-10.7595,14.4399,0;-9.085,14.8939,0;-.871,-.5011,0;-3.4748,-.0022,0;-1.739,1.0035,0;-1.7377,-.0022,0;-8.4797,9.3459,0;-9.0058,11.2862,0;-9.5291,13.2166,0;-2.6069,1.5113,0;-.0013,1.0057,0;-5.1079,3.5561,0;-3.4782,4.1511,0;-5.4527,4.5004,0;-3.8229,5.0954,0;-8.7155,7.5133,0;-7.3507,7.8833,0;-7.8481,7.0159,0;-4.1224,3.3863,0;-6.33,6.1453,0;-10.0551,15.1569,0;;-2.6069,-.5,0;-3.4748,1.0035,0;-8.2181,8.3807,0;-4.8119,5.2748,0;-2.6069,2.5113,0;-10.2326,11.9897,0;-8.3023,12.5131,0;-9.2674,12.2514,0;.8646,1.5059,0;-9.7992,9.244,0;-7.2895,9.9243,0;-10.1939,10.6958,0;-7.6821,11.3768,0;-10.8485,13.1146,0;-8.3388,13.795,0;-.8749,2.0102,0;-11.2432,14.5665,0;-8.7314,15.2474,0;-.8711,-1.0011,0;-3.9075,-.2528,0;-5.1065,3.0561,0;-5.6002,3.4684,0;-3.0451,4.4011,0;-3.1571,3.7678,0;-5.8849,4.2491,0;-5.7759,4.8818,0;-3.8214,5.5954,0;-3.3304,5.1817,0;-8.9642,7.0796,0;-9.1492,7.762,0;-7.1019,8.317,0;-6.9169,7.6346,0;-8.0968,6.5821,0;-4.2925,2.9161,0;-6.5787,5.7116,0;-6.0812,6.5791,0;-2.1739,2.7613,0;-4.6404,5.7445,0;

Duplicates CHEMBL5194316_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194316_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194316_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194316_p7.sdf

Formula	C₂₇H₂₉ClN₇O₂S
MW	551.09
InChIKey	TZJJYSBXBIRZAH-PUWHWMBONA-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	2.75
logP	5.2896
PSA	113.79
MR	155.239
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	233.77031
PM7_Total_Energy_ev	-6036.04871
PM7_Electronic_Energy_ev	-54431.93942
PM7_Dipole_Debye	12.57699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.176
PM7_LUMO_Energy_ev	-4.087
PM7_COSMO_Area_square_ang	538.11
PM7_COSMO_Volue_cubic_ang	627.07
PM7_Electron_Affinity_ev	4.087
PM7_Ionization_Energy_ev	11.176
PM7_Energy_Gap_ev	7.089
PM7_Global_Hardness_ev	3.5445
PM7_Global_Softness_ev	0.2821272393849626
PM7_Chemical_Potential_ev	-7.6315
PM7_Electronigativity_ev	7.6315
PM7_Back_Donation_Energy_ev	-0.886125
PM7_Electrophilicity_ev	8.21551590492312
OPENEYE_Name	6-chloro-~{N}-[1-[[1-[4-(4-pyridylsulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-1-ium-4-yl]pyrido[3,4-d]pyrimidin-4-amine
SMILES	c1cc(ccc1N2CC(C2)C[NH+]3CCC(CC3)Nc4c5cc(ncc5ncn4)Cl)S(=O)(=O)c6ccncc6
Canonical_SMILES	Clc1ncc2c(c1)c(ncn2)N[C@@H]1CC[N@H+](CC1)CC1CN(C1)c1ccc(cc1)S(=O)(=O)c1ccncc1
InChI	1/C27H28ClN7O2S/c28-26-13-24-25(14-30-26)31-18-32-27(24)33-20-7-11-34(12-8-20)15-19-16-35(17-19)21-1-3-22(4-2-21)38(36,37)23-5-9-29-10-6-23/h1-6,9-10,13-14,18-20H,7-8,11-12,15-17H2,(H,31,32,33)/p+1/fC27H29ClN7O2S/h33-34H/q+1
InChI_3D	1S/C27H28ClN7O2S/c28-26-13-24-25(14-30-26)31-18-32-27(24)33-20-7-11-34(12-8-20)15-19-16-35(17-19)21-1-3-22(4-2-21)38(36,37)23-5-9-29-10-6-23/h1-6,9-10,13-14,18-20H,7-8,11-12,15-17H2,(H,31,32,33)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,19,20,8,9,21,22,7,10,27,23,24,11,25,26,14,15,16,12,13,18,17,38,28,29,30,31,34,33,32,35,36,37/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(36,37)/F:m/E:m/CRV:38.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s6;;;d7;d10s12;s1d2;s3d4;s5d6;s12;s7;;;s19;s20;;;s23s24;s19s20;s25;s8d9;s10d18;d11s13;s11d17;s14s23s24;s21s22s27;s17s26;;;s15s16d35d36;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:-9.4472,9.5991,0;-7.7726,10.053,0;-9.7102,10.5692,0;-8.0356,11.0232,0;-10.4965,13.4697,0;-8.822,13.9237,0;-.8736,1.5102,0;-10.7595,14.4399,0;-9.085,14.8939,0;-.871,-.5011,0;-3.4748,-.0022,0;-1.739,1.0035,0;-1.7377,-.0022,0;-8.4797,9.3459,0;-9.0058,11.2862,0;-9.5291,13.2166,0;-2.6069,1.5113,0;-.0013,1.0057,0;-5.1079,3.5561,0;-3.4782,4.1511,0;-5.4527,4.5004,0;-3.8229,5.0954,0;-8.7155,7.5133,0;-7.3507,7.8833,0;-7.8481,7.0159,0;-4.1224,3.3863,0;-6.33,6.1453,0;-10.0551,15.1569,0;;-2.6069,-.5,0;-3.4748,1.0035,0;-8.2181,8.3807,0;-4.8119,5.2748,0;-2.6069,2.5113,0;-10.2326,11.9897,0;-8.3023,12.5131,0;-9.2674,12.2514,0;.8646,1.5059,0;-9.7992,9.244,0;-7.2895,9.9243,0;-10.1939,10.6958,0;-7.6821,11.3768,0;-10.8485,13.1146,0;-8.3388,13.795,0;-.8749,2.0102,0;-11.2432,14.5665,0;-8.7314,15.2474,0;-.8711,-1.0011,0;-3.9075,-.2528,0;-5.1065,3.0561,0;-5.6002,3.4684,0;-3.0451,4.4011,0;-3.1571,3.7678,0;-5.8849,4.2491,0;-5.7759,4.8818,0;-3.8214,5.5954,0;-3.3304,5.1817,0;-8.9642,7.0796,0;-9.1492,7.762,0;-7.1019,8.317,0;-6.9169,7.6346,0;-8.0968,6.5821,0;-4.2925,2.9161,0;-6.5787,5.7116,0;-6.0812,6.5791,0;-2.1739,2.7613,0;-4.6404,5.7445,0;
Duplicates	CHEMBL5194316_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194316_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194316_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194316_p7.sdf