CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31736 (9731)

Formula C₂₈H₂₉ClN₄S

MW 489.08

InChIKey RMSWMRJVUJSDGN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 8.04

logP 6.6219

PSA 71.31

MR 146.982

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.42783

PM7_Total_Energy_ev -5017.90483

PM7_Electronic_Energy_ev -50076.88601

PM7_Dipole_Debye 8.81048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.29

PM7_LUMO_Energy_ev -1.264

PM7_COSMO_Area_square_ang 455.1

PM7_COSMO_Volue_cubic_ang 601.5

PM7_Electron_Affinity_ev 1.264

PM7_Ionization_Energy_ev 9.29

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -5.277

PM7_Electronigativity_ev 5.277

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 3.4695650386244705

OPENEYE_Name (9~{R})-7-(2-chlorophenyl)-4-[2-(4-isobutylphenyl)ethyl]-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaene

SMILES c1ccc(c(c1)C2=NC(c3nnc(n3-c4c2cc(s4)CCc5ccc(cc5)CC(C)C)C)C)Cl

Canonical_SMILES CC(Cc1ccc(cc1)CCc1sc2c(c1)C(=N[C@@H](c1n2c(C)nn1)C)c1ccccc1Cl)C

InChI 1/C28H29ClN4S/c1-17(2)15-21-11-9-20(10-12-21)13-14-22-16-24-26(23-7-5-6-8-25(23)29)30-18(3)27-32-31-19(4)33(27)28(24)34-22/h5-12,16-18H,13-15H2,1-4H3

InChI_3D 1S/C28H29ClN4S/c1-17(2)15-21-11-9-20(10-12-21)13-14-22-16-24-26(23-7-5-6-8-25(23)29)30-18(3)27-32-31-19(4)33(27)28(24)34-22/h5-12,16-18H,13-15H2,1-4H3/t18-/m1/s1

AuxInfo 1/0/N:23,24,22,21,1,2,3,8,4,5,6,7,25,27,26,9,28,20,18,12,13,15,10,11,14,19,17,16,34,31,30,29,32,33/E:(1,2)(9,10)(11,12)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s9;s4d5;s6d7;d8s10;d9;d11;;;s10s11;s17;s18;s20;;;s12;s13;s15s25;s23s24s26;d17;d18s29;d19s20;s16s17s18;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:-4.0008,.8905,0;-3.8622,1.8809,0;-3.2159,.2708,0;-5.1895,-3.4449,0;-3.8418,-2.3523,0;-5.8225,-2.6641,0;-4.4748,-1.5714,0;-2.9293,2.2554,0;-2.0725,-1.7898,0;-2.2831,.6452,0;-1.1263,-1.4261,0;-4.2023,-3.285,0;-5.4684,-1.7234,0;-2.135,1.6394,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;-.9097,-.4394,0;.9159,-.4326,0;.7186,-3.997,0;1.9159,-.4269,0;-7.5047,-.7995,0;-7.3577,.607,0;-3.5726,-4.0618,0;-6.0982,-.9466,0;-2.7958,-3.4321,0;-6.7279,-.1698,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;-1.0396,-3.064,0;-1.207,2.0119,0;-4.4648,.7043,0;-4.2559,2.1891,0;-3.2874,-.2241,0;-5.3678,-3.912,0;-3.3479,-2.2745,0;-6.3161,-2.744,0;-4.2945,-1.1051,0;-2.8601,2.7505,0;-2.492,-1.5177,0;1.0239,.0556,0;1.1865,-4.1731,0;.2506,-3.8209,0;.5425,-4.465,0;1.913,.0731,0;1.9187,-.9269,0;2.4159,-.4241,0;-7.1898,-1.1879,0;-7.8196,-.4111,0;-7.8931,-1.1144,0;-7.7461,.2921,0;-6.9693,.9219,0;-7.6726,.9954,0;-3.2577,-4.4502,0;-3.961,-4.3767,0;-6.4866,-1.2614,0;-5.7098,-.6317,0;-2.4809,-3.8205,0;-3.1107,-3.0437,0;-6.3395,.1451,0;

Duplicates ChEBI31736

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31736.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31736.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31736.sdf

Formula	C₂₈H₂₉ClN₄S
MW	489.08
InChIKey	RMSWMRJVUJSDGN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	8.04
logP	6.6219
PSA	71.31
MR	146.982
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.42783
PM7_Total_Energy_ev	-5017.90483
PM7_Electronic_Energy_ev	-50076.88601
PM7_Dipole_Debye	8.81048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.29
PM7_LUMO_Energy_ev	-1.264
PM7_COSMO_Area_square_ang	455.1
PM7_COSMO_Volue_cubic_ang	601.5
PM7_Electron_Affinity_ev	1.264
PM7_Ionization_Energy_ev	9.29
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-5.277
PM7_Electronigativity_ev	5.277
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	3.4695650386244705
OPENEYE_Name	(9~{R})-7-(2-chlorophenyl)-4-[2-(4-isobutylphenyl)ethyl]-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaene
SMILES	c1ccc(c(c1)C2=NC(c3nnc(n3-c4c2cc(s4)CCc5ccc(cc5)CC(C)C)C)C)Cl
Canonical_SMILES	CC(Cc1ccc(cc1)CCc1sc2c(c1)C(=N[C@@H](c1n2c(C)nn1)C)c1ccccc1Cl)C
InChI	1/C28H29ClN4S/c1-17(2)15-21-11-9-20(10-12-21)13-14-22-16-24-26(23-7-5-6-8-25(23)29)30-18(3)27-32-31-19(4)33(27)28(24)34-22/h5-12,16-18H,13-15H2,1-4H3
InChI_3D	1S/C28H29ClN4S/c1-17(2)15-21-11-9-20(10-12-21)13-14-22-16-24-26(23-7-5-6-8-25(23)29)30-18(3)27-32-31-19(4)33(27)28(24)34-22/h5-12,16-18H,13-15H2,1-4H3/t18-/m1/s1
AuxInfo	1/0/N:23,24,22,21,1,2,3,8,4,5,6,7,25,27,26,9,28,20,18,12,13,15,10,11,14,19,17,16,34,31,30,29,32,33/E:(1,2)(9,10)(11,12)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s9;s4d5;s6d7;d8s10;d9;d11;;;s10s11;s17;s18;s20;;;s12;s13;s15s25;s23s24s26;d17;d18s29;d19s20;s16s17s18;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;/rC:-4.0008,.8905,0;-3.8622,1.8809,0;-3.2159,.2708,0;-5.1895,-3.4449,0;-3.8418,-2.3523,0;-5.8225,-2.6641,0;-4.4748,-1.5714,0;-2.9293,2.2554,0;-2.0725,-1.7898,0;-2.2831,.6452,0;-1.1263,-1.4261,0;-4.2023,-3.285,0;-5.4684,-1.7234,0;-2.135,1.6394,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;-.9097,-.4394,0;.9159,-.4326,0;.7186,-3.997,0;1.9159,-.4269,0;-7.5047,-.7995,0;-7.3577,.607,0;-3.5726,-4.0618,0;-6.0982,-.9466,0;-2.7958,-3.4321,0;-6.7279,-.1698,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;-1.0396,-3.064,0;-1.207,2.0119,0;-4.4648,.7043,0;-4.2559,2.1891,0;-3.2874,-.2241,0;-5.3678,-3.912,0;-3.3479,-2.2745,0;-6.3161,-2.744,0;-4.2945,-1.1051,0;-2.8601,2.7505,0;-2.492,-1.5177,0;1.0239,.0556,0;1.1865,-4.1731,0;.2506,-3.8209,0;.5425,-4.465,0;1.913,.0731,0;1.9187,-.9269,0;2.4159,-.4241,0;-7.1898,-1.1879,0;-7.8196,-.4111,0;-7.8931,-1.1144,0;-7.7461,.2921,0;-6.9693,.9219,0;-7.6726,.9954,0;-3.2577,-4.4502,0;-3.961,-4.3767,0;-6.4866,-1.2614,0;-5.7098,-.6317,0;-2.4809,-3.8205,0;-3.1107,-3.0437,0;-6.3395,.1451,0;
Duplicates	ChEBI31736
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31736.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31736.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31736.sdf