CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187747 (2529680)

Formula C₂₈H₃₅N₅O₃S

MW 521.68

InChIKey HXGFNZJITASTDZ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.49

logP 5.17778

PSA 116.47

MR 146.435

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.69561

PM7_Total_Energy_ev -5902.5194

PM7_Electronic_Energy_ev -60108.00399

PM7_Dipole_Debye 9.12536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -0.18

PM7_COSMO_Area_square_ang 498.31

PM7_COSMO_Volue_cubic_ang 642.03

PM7_Electron_Affinity_ev 0.18

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -4.4125

PM7_Electronigativity_ev 4.4125

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 2.300077525103367

OPENEYE_Name (1~{R},2~{R})-~{N}-(1-cyanocyclopropyl)-2-[1-(cyclopropylmethyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexanecarboxamide

SMILES C(#N)C1(CC1)NC(=O)C2CCCCC2c3c(cn(n3)CC4CC4)c5ccc(cc5)N6CCS(=O)(=O)CC6

Canonical_SMILES N#CC1(CC1)NC(=O)[C@@H]1CCCC[C@H]1c1nn(cc1c1ccc(cc1)N1CCS(=O)(=O)CC1)CC1CC1

InChI 1/C28H35N5O3S/c29-19-28(11-12-28)30-27(34)24-4-2-1-3-23(24)26-25(18-33(31-26)17-20-5-6-20)21-7-9-22(10-8-21)32-13-15-37(35,36)16-14-32/h7-10,18,20,23-24H,1-6,11-17H2,(H,30,34)/f/h30H

InChI_3D 1S/C28H35N5O3S/c29-19-28(11-12-28)30-27(34)24-4-2-1-3-23(24)26-25(18-33(31-26)17-20-5-6-20)21-7-9-22(10-8-21)32-13-15-37(35,36)16-14-32/h7-10,18,20,23-24H,1-6,11-17H2,(H,30,34)/t23-,24-/m1/s1

AuxInfo 1/1/N:12,13,14,15,16,17,2,3,4,5,18,19,20,21,22,23,28,6,1,26,7,9,24,25,8,10,11,27,29,33,30,32,31,34,35,36,37/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(35,36)/F:m/E:m/CRV:37.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s2d3;d6s7;s4d5;s8;;;s12;s12;s13;;s16;;s18;;;s20;s21;s10s14;s11s15s24;s16s17;s1s18s19;s26;t1;d10;s6s28s30;s9s20s21;s11s27;d11;;;s22s23d35d36;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s28;s33;/rC:2.6761,-8.8795,0;0,-3.0104,0;1.735,-3.0104,0;0,-2.0052,0;1.735,-2.0052,0;.058,-5.0976,0;.8675,-3.5079,0;.8675,-4.5079,0;.8675,-1.4975,0;1.6757,-5.0967,0;3.128,-7.2629,0;5.0559,-4.3018,0;5.2036,-5.2909,0;4.1277,-3.9297,0;4.415,-5.9142,0;-2.1509,-7.8365,0;-2.0816,-8.8341,0;3.8242,-9.8969,0;4.6073,-9.275,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.3391,-4.5531,0;3.4788,-5.5485,0;-1.2501,-8.2752,0;3.6758,-8.9061,0;-.2214,-6.8595,0;1.6765,-8.853,0;1.3711,-6.0496,0;.3665,-6.0505,0;.8675,-.4975,0;3.8762,-7.9264,0;2.1793,-7.5792,0;.2232,2.2777,0;1.5118,2.2777,0;.8675,1.5129,0;-.4326,-3.261,0;2.1677,-3.261,0;-.4337,-1.7565,0;2.1687,-1.7565,0;-.4175,-4.9432,0;5.1576,-3.8122,0;5.5557,-4.3159,0;5.6779,-5.1327,0;5.4412,-5.7308,0;3.7546,-3.5969,0;4.3911,-3.5047,0;4.7891,-6.2459,0;4.1541,-6.3407,0;-2.6481,-7.7842,0;-2.0132,-7.3559,0;-1.8787,-9.2912,0;-2.5668,-8.9547,0;4.0626,-10.3364,0;3.35,-10.0556,0;4.8691,-8.849,0;4.9814,-9.6067,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.1027,-4.1125,0;2.979,-5.5328,0;-.9031,-8.6351,0;-.6258,-6.5656,0;.1831,-7.1534,0;4.3505,-7.7683,0;

Duplicates CHEMBL5187747

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187747.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187747.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187747.sdf

Formula	C₂₈H₃₅N₅O₃S
MW	521.68
InChIKey	HXGFNZJITASTDZ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.49
logP	5.17778
PSA	116.47
MR	146.435
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.69561
PM7_Total_Energy_ev	-5902.5194
PM7_Electronic_Energy_ev	-60108.00399
PM7_Dipole_Debye	9.12536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-0.18
PM7_COSMO_Area_square_ang	498.31
PM7_COSMO_Volue_cubic_ang	642.03
PM7_Electron_Affinity_ev	0.18
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-4.4125
PM7_Electronigativity_ev	4.4125
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	2.300077525103367
OPENEYE_Name	(1~{R},2~{R})-~{N}-(1-cyanocyclopropyl)-2-[1-(cyclopropylmethyl)-4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexanecarboxamide
SMILES	C(#N)C1(CC1)NC(=O)C2CCCCC2c3c(cn(n3)CC4CC4)c5ccc(cc5)N6CCS(=O)(=O)CC6
Canonical_SMILES	N#CC1(CC1)NC(=O)[C@@H]1CCCC[C@H]1c1nn(cc1c1ccc(cc1)N1CCS(=O)(=O)CC1)CC1CC1
InChI	1/C28H35N5O3S/c29-19-28(11-12-28)30-27(34)24-4-2-1-3-23(24)26-25(18-33(31-26)17-20-5-6-20)21-7-9-22(10-8-21)32-13-15-37(35,36)16-14-32/h7-10,18,20,23-24H,1-6,11-17H2,(H,30,34)/f/h30H
InChI_3D	1S/C28H35N5O3S/c29-19-28(11-12-28)30-27(34)24-4-2-1-3-23(24)26-25(18-33(31-26)17-20-5-6-20)21-7-9-22(10-8-21)32-13-15-37(35,36)16-14-32/h7-10,18,20,23-24H,1-6,11-17H2,(H,30,34)/t23-,24-/m1/s1
AuxInfo	1/1/N:12,13,14,15,16,17,2,3,4,5,18,19,20,21,22,23,28,6,1,26,7,9,24,25,8,10,11,27,29,33,30,32,31,34,35,36,37/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(35,36)/F:m/E:m/CRV:37.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;s2d3;d6s7;s4d5;s8;;;s12;s12;s13;;s16;;s18;;;s20;s21;s10s14;s11s15s24;s16s17;s1s18s19;s26;t1;d10;s6s28s30;s9s20s21;s11s27;d11;;;s22s23d35d36;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s28;s33;/rC:2.6761,-8.8795,0;0,-3.0104,0;1.735,-3.0104,0;0,-2.0052,0;1.735,-2.0052,0;.058,-5.0976,0;.8675,-3.5079,0;.8675,-4.5079,0;.8675,-1.4975,0;1.6757,-5.0967,0;3.128,-7.2629,0;5.0559,-4.3018,0;5.2036,-5.2909,0;4.1277,-3.9297,0;4.415,-5.9142,0;-2.1509,-7.8365,0;-2.0816,-8.8341,0;3.8242,-9.8969,0;4.6073,-9.275,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.3391,-4.5531,0;3.4788,-5.5485,0;-1.2501,-8.2752,0;3.6758,-8.9061,0;-.2214,-6.8595,0;1.6765,-8.853,0;1.3711,-6.0496,0;.3665,-6.0505,0;.8675,-.4975,0;3.8762,-7.9264,0;2.1793,-7.5792,0;.2232,2.2777,0;1.5118,2.2777,0;.8675,1.5129,0;-.4326,-3.261,0;2.1677,-3.261,0;-.4337,-1.7565,0;2.1687,-1.7565,0;-.4175,-4.9432,0;5.1576,-3.8122,0;5.5557,-4.3159,0;5.6779,-5.1327,0;5.4412,-5.7308,0;3.7546,-3.5969,0;4.3911,-3.5047,0;4.7891,-6.2459,0;4.1541,-6.3407,0;-2.6481,-7.7842,0;-2.0132,-7.3559,0;-1.8787,-9.2912,0;-2.5668,-8.9547,0;4.0626,-10.3364,0;3.35,-10.0556,0;4.8691,-8.849,0;4.9814,-9.6067,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;3.1027,-4.1125,0;2.979,-5.5328,0;-.9031,-8.6351,0;-.6258,-6.5656,0;.1831,-7.1534,0;4.3505,-7.7683,0;
Duplicates	CHEMBL5187747
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187747.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187747.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187747.sdf