CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191951_p0 (2534305)

Formula C₃₀H₃₈ClN₇O₄S

MW 628.19

InChIKey VIAOUNADQPQMKA-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.83

logP 5.1785

PSA 129.24

MR 177.696

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.11582

PM7_Total_Energy_ev -7123.70619

PM7_Electronic_Energy_ev -67572.48164

PM7_Dipole_Debye 8.03251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.568

PM7_LUMO_Energy_ev -1.777

PM7_COSMO_Area_square_ang 626.28

PM7_COSMO_Volue_cubic_ang 728.86

PM7_Electron_Affinity_ev 1.777

PM7_Ionization_Energy_ev 8.568

PM7_Energy_Gap_ev 6.791

PM7_Global_Hardness_ev 3.3955

PM7_Global_Softness_ev 0.2945074363127669

PM7_Chemical_Potential_ev -5.1725

PM7_Electronigativity_ev 5.1725

PM7_Back_Donation_Energy_ev -0.848875

PM7_Electrophilicity_ev 3.9397373361802384

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

SMILES c1cc(ccc1N2CC(C2)CN3CCC(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)CN1CCC(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)/f/h35H

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)

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:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-8.0291,9.8725,0;-8.7608,8.2994,0;-8.9405,10.2965,0;-9.6722,8.7233,0;-.8736,1.5102,0;-.871,-.5011,0;-3.4748,-.0022,0;-1.739,1.0035,0;-1.7377,-.0022,0;-7.9438,8.8762,0;-9.7667,9.724,0;-2.6069,1.5113,0;-.0013,1.0057,0;-14.5279,10.0559,0;-5.1079,3.5561,0;-3.4782,4.1511,0;-5.4527,4.5004,0;-3.8229,5.0954,0;-6.0978,8.7973,0;-6.6942,7.5151,0;-13.1668,11.3055,0;-12.6819,9.9772,0;-5.7549,7.858,0;-4.1224,3.3863,0;-12.2602,10.8838,0;-17.1732,10.0121,0;-15.891,9.4157,0;-16.5768,11.2944,0;-5.1548,6.2142,0;-16.2339,10.3551,0;;-2.6069,-.5,0;-3.4748,1.0035,0;-7.0371,8.4544,0;-13.5885,10.3989,0;-4.8119,5.2748,0;-2.6069,2.5113,0;-14.7006,9.071,0;-10.2517,11.0525,0;-11.0951,9.239,0;-15.2945,10.698,0;-10.6734,10.1458,0;.8646,1.5059,0;-7.6193,10.1591,0;-8.716,7.8014,0;-8.9831,10.7947,0;-10.0807,8.4349,0;-.8749,2.0102,0;-.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;-5.6281,8.9688,0;-6.2693,9.267,0;-7.1639,7.3437,0;-6.5227,7.0455,0;-12.9559,11.7589,0;-13.6202,11.5164,0;-12.8927,9.5238,0;-12.2285,9.7663,0;-5.2852,8.0295,0;-4.2925,2.9161,0;-12.0493,11.3372,0;-17.3447,10.4818,0;-17.0018,9.5425,0;-17.6429,9.8407,0;-16.3606,9.2442,0;-15.4213,9.5872,0;-15.7195,8.946,0;-16.1071,11.4659,0;-17.0465,11.123,0;-16.7483,11.7641,0;-5.6245,6.0427,0;-4.6851,6.3856,0;-2.1739,2.7613,0;

Duplicates CHEMBL5191951_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191951_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191951_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191951_p0.sdf

Formula	C₃₀H₃₈ClN₇O₄S
MW	628.19
InChIKey	VIAOUNADQPQMKA-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.83
logP	5.1785
PSA	129.24
MR	177.696
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.11582
PM7_Total_Energy_ev	-7123.70619
PM7_Electronic_Energy_ev	-67572.48164
PM7_Dipole_Debye	8.03251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.568
PM7_LUMO_Energy_ev	-1.777
PM7_COSMO_Area_square_ang	626.28
PM7_COSMO_Volue_cubic_ang	728.86
PM7_Electron_Affinity_ev	1.777
PM7_Ionization_Energy_ev	8.568
PM7_Energy_Gap_ev	6.791
PM7_Global_Hardness_ev	3.3955
PM7_Global_Softness_ev	0.2945074363127669
PM7_Chemical_Potential_ev	-5.1725
PM7_Electronigativity_ev	5.1725
PM7_Back_Donation_Energy_ev	-0.848875
PM7_Electrophilicity_ev	3.9397373361802384
OPENEYE_Name	~{tert}-butyl 3-[4-[3-[[4-[(6-chloropyrido[3,4-d]pyrimidin-4-yl)amino]-1-piperidyl]methyl]azetidin-1-yl]phenyl]sulfonylazetidine-1-carboxylate
SMILES	c1cc(ccc1N2CC(C2)CN3CCC(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)CN1CCC(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)/f/h35H
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)
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:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-8.0291,9.8725,0;-8.7608,8.2994,0;-8.9405,10.2965,0;-9.6722,8.7233,0;-.8736,1.5102,0;-.871,-.5011,0;-3.4748,-.0022,0;-1.739,1.0035,0;-1.7377,-.0022,0;-7.9438,8.8762,0;-9.7667,9.724,0;-2.6069,1.5113,0;-.0013,1.0057,0;-14.5279,10.0559,0;-5.1079,3.5561,0;-3.4782,4.1511,0;-5.4527,4.5004,0;-3.8229,5.0954,0;-6.0978,8.7973,0;-6.6942,7.5151,0;-13.1668,11.3055,0;-12.6819,9.9772,0;-5.7549,7.858,0;-4.1224,3.3863,0;-12.2602,10.8838,0;-17.1732,10.0121,0;-15.891,9.4157,0;-16.5768,11.2944,0;-5.1548,6.2142,0;-16.2339,10.3551,0;;-2.6069,-.5,0;-3.4748,1.0035,0;-7.0371,8.4544,0;-13.5885,10.3989,0;-4.8119,5.2748,0;-2.6069,2.5113,0;-14.7006,9.071,0;-10.2517,11.0525,0;-11.0951,9.239,0;-15.2945,10.698,0;-10.6734,10.1458,0;.8646,1.5059,0;-7.6193,10.1591,0;-8.716,7.8014,0;-8.9831,10.7947,0;-10.0807,8.4349,0;-.8749,2.0102,0;-.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;-5.6281,8.9688,0;-6.2693,9.267,0;-7.1639,7.3437,0;-6.5227,7.0455,0;-12.9559,11.7589,0;-13.6202,11.5164,0;-12.8927,9.5238,0;-12.2285,9.7663,0;-5.2852,8.0295,0;-4.2925,2.9161,0;-12.0493,11.3372,0;-17.3447,10.4818,0;-17.0018,9.5425,0;-17.6429,9.8407,0;-16.3606,9.2442,0;-15.4213,9.5872,0;-15.7195,8.946,0;-16.1071,11.4659,0;-17.0465,11.123,0;-16.7483,11.7641,0;-5.6245,6.0427,0;-4.6851,6.3856,0;-2.1739,2.7613,0;
Duplicates	CHEMBL5191951_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191951_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191951_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191951_p0.sdf