CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191951_p7 (2534306)

Formula C₃₀H₃₉ClN₇O₄S

MW 629.2

InChIKey VIAOUNADQPQMKA-CWTQTELNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 82

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.83

logP 5.3927

PSA 130.44

MR 178.658

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.57857

PM7_Total_Energy_ev -7130.52657

PM7_Electronic_Energy_ev -68453.29192

PM7_Dipole_Debye 19.14605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.839

PM7_LUMO_Energy_ev -4.096

PM7_COSMO_Area_square_ang 626.6

PM7_COSMO_Volue_cubic_ang 731.81

PM7_Electron_Affinity_ev 4.096

PM7_Ionization_Energy_ev 10.839

PM7_Energy_Gap_ev 6.743

PM7_Global_Hardness_ev 3.3715

PM7_Global_Softness_ev 0.29660388551090017

PM7_Chemical_Potential_ev -7.4675

PM7_Electronigativity_ev 7.4675

PM7_Back_Donation_Energy_ev -0.842875

PM7_Electrophilicity_ev 8.26984372682782

OPENEYE_Name ~{tert}-butyl 3-[4-[3-[[4-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]piperidin-1-ium-1-yl]methyl]azetidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate

SMILES c1cc(ccc1N2CC(C2)C[NH+]3CCC(CC3)Nc4c5cc(ncc5ncn4)Cl)S(=O)(=O)C6CN(C6)C(=O)OC(C)(C)C

Canonical_SMILES O=C(N1CC(C1)S(=O)(=O)c1ccc(cc1)N1CC(C1)C[N@@H+]1CC[C@H](CC1)Nc1ncnc2c1cc(Cl)nc2)OC(C)(C)C

InChI 1/C30H38ClN7O4S/c1-30(2,3)42-29(39)38-17-24(18-38)43(40,41)23-6-4-22(5-7-23)37-15-20(16-37)14-36-10-8-21(9-11-36)35-28-25-12-27(31)32-13-26(25)33-19-34-28/h4-7,12-13,19-21,24H,8-11,14-18H2,1-3H3,(H,33,34,35)/p+1/fC30H39ClN7O4S/h35-36H/q+1

InChI_3D 1S/C30H38ClN7O4S/c1-30(2,3)42-29(39)38-17-24(18-38)43(40,41)23-6-4-22(5-7-23)37-15-20(16-37)14-36-10-8-21(9-11-36)35-28-25-12-27(31)32-13-26(25)33-19-34-28/h4-7,12-13,19-21,24H,8-11,14-18H2,1-3H3,(H,33,34,35)/p+1

AuxInfo 1/1/N:26,27,28,1,2,3,4,15,16,17,18,5,6,29,19,20,21,22,7,23,24,10,11,25,8,9,13,12,14,30,43,31,32,33,37,36,34,35,38,39,40,41,42/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)(40,41)/F:m/E:m/CRV:43.6/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s3d4;s8;s5;;;;s15;s16;;;;;s19s20;s15s16;s21s22;;;;s23;s26s27s28;s6d13;d7s9;s7d12;s10s19s20;s14s21s22;s17s18s29;s12s24;d14;;;s14s30;s11s25d39d40;s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s37;s36;/rC:-11.5157,5.2663,0;-11.0716,3.5891,0;-12.4874,5.009,0;-12.0433,3.3318,0;-.8736,1.5102,0;-.871,-.5011,0;-3.4748,-.0022,0;-1.739,1.0035,0;-1.7377,-.0022,0;-10.8127,4.555,0;-12.7561,4.0404,0;-2.6069,1.5113,0;-.0013,1.0057,0;-15.9027,1.4413,0;-4.1128,4.5298,0;-3.8131,2.8209,0;-5.1029,4.3563,0;-4.8032,2.6473,0;-9.3435,5.6755,0;-8.9816,4.3085,0;-15.6561,3.2725,0;-14.4335,2.5618,0;-8.4791,5.173,0;-3.4729,3.7613,0;-14.6895,3.5284,0;-16.4103,-1.1553,0;-16.7723,.2118,0;-15.0432,-.7933,0;-6.9661,4.2936,0;-15.9078,-.2907,0;;-2.6069,-.5,0;-3.4748,1.0035,0;-9.846,4.811,0;-15.4001,2.3059,0;-5.4531,3.4141,0;-2.6069,3.2613,0;-16.9027,1.4443,0;-13.9788,4.7511,0;-13.4668,2.8177,0;-15.4052,.5738,0;-13.7228,3.7844,0;.8646,1.5059,0;-11.3842,5.7487,0;-10.7185,3.235,0;-12.8389,5.3646,0;-12.1727,2.8488,0;-.8749,2.0102,0;-.8711,-1.0011,0;-3.9075,-.2528,0;-3.679,4.7786,0;-4.2829,5,0;-3.8131,2.3209,0;-3.3207,2.7346,0;-5.1014,4.8563,0;-5.5948,4.4455,0;-5.2355,2.396,0;-4.6318,2.1776,0;-9.0923,6.1078,0;-9.7758,5.9268,0;-9.2328,3.8762,0;-8.5493,4.0573,0;-15.7841,3.7558,0;-16.1394,3.1445,0;-14.3055,2.0785,0;-13.9502,2.6898,0;-8.2278,5.6053,0;-3.1508,4.1437,0;-14.8175,4.0118,0;-15.978,-1.4065,0;-16.8426,-.904,0;-16.6616,-1.5876,0;-17.0236,-.2205,0;-16.521,.6441,0;-17.2046,.4631,0;-14.7919,-.361,0;-15.2945,-1.2255,0;-14.6109,-1.0445,0;-7.2174,3.8613,0;-6.7148,4.7258,0;-2.1739,3.5113,0;-5.7741,3.0308,0;

Duplicates CHEMBL5191951_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191951_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191951_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191951_p7.sdf

Formula	C₃₀H₃₉ClN₇O₄S
MW	629.2
InChIKey	VIAOUNADQPQMKA-CWTQTELNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	82
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.83
logP	5.3927
PSA	130.44
MR	178.658
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.57857
PM7_Total_Energy_ev	-7130.52657
PM7_Electronic_Energy_ev	-68453.29192
PM7_Dipole_Debye	19.14605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.839
PM7_LUMO_Energy_ev	-4.096
PM7_COSMO_Area_square_ang	626.6
PM7_COSMO_Volue_cubic_ang	731.81
PM7_Electron_Affinity_ev	4.096
PM7_Ionization_Energy_ev	10.839
PM7_Energy_Gap_ev	6.743
PM7_Global_Hardness_ev	3.3715
PM7_Global_Softness_ev	0.29660388551090017
PM7_Chemical_Potential_ev	-7.4675
PM7_Electronigativity_ev	7.4675
PM7_Back_Donation_Energy_ev	-0.842875
PM7_Electrophilicity_ev	8.26984372682782
OPENEYE_Name	~{tert}-butyl 3-[4-[3-[[4-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]piperidin-1-ium-1-yl]methyl]azetidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate
SMILES	c1cc(ccc1N2CC(C2)C[NH+]3CCC(CC3)Nc4c5cc(ncc5ncn4)Cl)S(=O)(=O)C6CN(C6)C(=O)OC(C)(C)C
Canonical_SMILES	O=C(N1CC(C1)S(=O)(=O)c1ccc(cc1)N1CC(C1)C[N@@H+]1CC[C@H](CC1)Nc1ncnc2c1cc(Cl)nc2)OC(C)(C)C
InChI	1/C30H38ClN7O4S/c1-30(2,3)42-29(39)38-17-24(18-38)43(40,41)23-6-4-22(5-7-23)37-15-20(16-37)14-36-10-8-21(9-11-36)35-28-25-12-27(31)32-13-26(25)33-19-34-28/h4-7,12-13,19-21,24H,8-11,14-18H2,1-3H3,(H,33,34,35)/p+1/fC30H39ClN7O4S/h35-36H/q+1
InChI_3D	1S/C30H38ClN7O4S/c1-30(2,3)42-29(39)38-17-24(18-38)43(40,41)23-6-4-22(5-7-23)37-15-20(16-37)14-36-10-8-21(9-11-36)35-28-25-12-27(31)32-13-26(25)33-19-34-28/h4-7,12-13,19-21,24H,8-11,14-18H2,1-3H3,(H,33,34,35)/p+1
AuxInfo	1/1/N:26,27,28,1,2,3,4,15,16,17,18,5,6,29,19,20,21,22,7,23,24,10,11,25,8,9,13,12,14,30,43,31,32,33,37,36,34,35,38,39,40,41,42/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)(40,41)/F:m/E:m/CRV:43.6/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;d6s8;s1d2;s3d4;s8;s5;;;;s15;s16;;;;;s19s20;s15s16;s21s22;;;;s23;s26s27s28;s6d13;d7s9;s7d12;s10s19s20;s14s21s22;s17s18s29;s12s24;d14;;;s14s30;s11s25d39d40;s13;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s37;s36;/rC:-11.5157,5.2663,0;-11.0716,3.5891,0;-12.4874,5.009,0;-12.0433,3.3318,0;-.8736,1.5102,0;-.871,-.5011,0;-3.4748,-.0022,0;-1.739,1.0035,0;-1.7377,-.0022,0;-10.8127,4.555,0;-12.7561,4.0404,0;-2.6069,1.5113,0;-.0013,1.0057,0;-15.9027,1.4413,0;-4.1128,4.5298,0;-3.8131,2.8209,0;-5.1029,4.3563,0;-4.8032,2.6473,0;-9.3435,5.6755,0;-8.9816,4.3085,0;-15.6561,3.2725,0;-14.4335,2.5618,0;-8.4791,5.173,0;-3.4729,3.7613,0;-14.6895,3.5284,0;-16.4103,-1.1553,0;-16.7723,.2118,0;-15.0432,-.7933,0;-6.9661,4.2936,0;-15.9078,-.2907,0;;-2.6069,-.5,0;-3.4748,1.0035,0;-9.846,4.811,0;-15.4001,2.3059,0;-5.4531,3.4141,0;-2.6069,3.2613,0;-16.9027,1.4443,0;-13.9788,4.7511,0;-13.4668,2.8177,0;-15.4052,.5738,0;-13.7228,3.7844,0;.8646,1.5059,0;-11.3842,5.7487,0;-10.7185,3.235,0;-12.8389,5.3646,0;-12.1727,2.8488,0;-.8749,2.0102,0;-.8711,-1.0011,0;-3.9075,-.2528,0;-3.679,4.7786,0;-4.2829,5,0;-3.8131,2.3209,0;-3.3207,2.7346,0;-5.1014,4.8563,0;-5.5948,4.4455,0;-5.2355,2.396,0;-4.6318,2.1776,0;-9.0923,6.1078,0;-9.7758,5.9268,0;-9.2328,3.8762,0;-8.5493,4.0573,0;-15.7841,3.7558,0;-16.1394,3.1445,0;-14.3055,2.0785,0;-13.9502,2.6898,0;-8.2278,5.6053,0;-3.1508,4.1437,0;-14.8175,4.0118,0;-15.978,-1.4065,0;-16.8426,-.904,0;-16.6616,-1.5876,0;-17.0236,-.2205,0;-16.521,.6441,0;-17.2046,.4631,0;-14.7919,-.361,0;-15.2945,-1.2255,0;-14.6109,-1.0445,0;-7.2174,3.8613,0;-6.7148,4.7258,0;-2.1739,3.5113,0;-5.7741,3.0308,0;
Duplicates	CHEMBL5191951_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191951_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191951_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191951_p7.sdf