CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17021 (13264)

Formula C₂₃H₂₅ClN₄O₂S

MW 456.99

InChIKey DNVXATUJJDPFDM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.79

logP 4.9669

PSA 97.61

MR 128.625

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.8579

PM7_Total_Energy_ev -4940.90617

PM7_Electronic_Energy_ev -46135.47991

PM7_Dipole_Debye 9.87513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.434

PM7_LUMO_Energy_ev -1.391

PM7_COSMO_Area_square_ang 420.47

PM7_COSMO_Volue_cubic_ang 536.78

PM7_Electron_Affinity_ev 1.391

PM7_Ionization_Energy_ev 9.434

PM7_Energy_Gap_ev 8.043

PM7_Global_Hardness_ev 4.0215

PM7_Global_Softness_ev 0.24866343404202412

PM7_Chemical_Potential_ev -5.4125

PM7_Electronigativity_ev 5.4125

PM7_Back_Donation_Energy_ev -1.005375

PM7_Electrophilicity_ev 3.6423170769613327

OPENEYE_Name ~{tert}-butyl 2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

SMILES c1cc(ccc1C2=NC(c3nnc(n3-c4c2c(c(s4)C)C)C)CC(=O)OC(C)(C)C)Cl

Canonical_SMILES O=C(OC(C)(C)C)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C

InChI 1/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3

InChI_3D 1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1

AuxInfo 1/0/N:16,17,18,19,20,21,1,2,3,4,22,7,9,12,5,8,15,14,6,13,11,10,23,31,26,25,24,27,28,29,30/E:(4,5,6)(7,8)(9,10)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;s3d4;d7;d6;;;s5s6;;s11;s7;s9;s12;;;;s14s15;s19s20s21;d11;d12s24;d13s15;s10s11s12;d14;s14s23;s9s10;s8;s1;s2;s3;s4;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:-3.2111,.2728,0;-2.1358,1.6343,0;-4,.8958,0;-2.9247,2.2573,0;-2.2831,.6452,0;-1.1263,-1.4261,0;-2.0725,-1.7898,0;-3.8608,1.8912,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;-.9097,-.4394,0;1.348,1.5202,0;.9159,-.4326,0;-2.9114,-1.2455,0;-2.7958,-3.4321,0;.7186,-3.997,0;1.0426,4.1482,0;1.803,2.9558,0;-.1498,3.3879,0;1.132,.5438,0;.8266,3.1718,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;2.3016,1.8212,0;.6105,2.1955,0;-1.0396,-3.064,0;-4.6456,2.511,0;-3.2826,-.2221,0;-1.671,1.8185,0;-4.464,.7095,0;-2.8511,2.7519,0;1.4159,-.4298,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;-3.1107,-3.0437,0;-2.4809,-3.8205,0;-3.1842,-3.7469,0;1.1865,-4.1731,0;.2506,-3.8209,0;.5425,-4.465,0;.5545,4.2563,0;1.5308,4.0402,0;1.1507,4.6364,0;1.911,3.444,0;1.6949,2.4676,0;2.2911,2.8477,0;-.2578,2.8997,0;-.0418,3.8761,0;-.638,3.496,0;1.6202,.4357,0;.6438,.6518,0;

Duplicates DB17021

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17021.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17021.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17021.sdf

Formula	C₂₃H₂₅ClN₄O₂S
MW	456.99
InChIKey	DNVXATUJJDPFDM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.79
logP	4.9669
PSA	97.61
MR	128.625
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.8579
PM7_Total_Energy_ev	-4940.90617
PM7_Electronic_Energy_ev	-46135.47991
PM7_Dipole_Debye	9.87513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.434
PM7_LUMO_Energy_ev	-1.391
PM7_COSMO_Area_square_ang	420.47
PM7_COSMO_Volue_cubic_ang	536.78
PM7_Electron_Affinity_ev	1.391
PM7_Ionization_Energy_ev	9.434
PM7_Energy_Gap_ev	8.043
PM7_Global_Hardness_ev	4.0215
PM7_Global_Softness_ev	0.24866343404202412
PM7_Chemical_Potential_ev	-5.4125
PM7_Electronigativity_ev	5.4125
PM7_Back_Donation_Energy_ev	-1.005375
PM7_Electrophilicity_ev	3.6423170769613327
OPENEYE_Name	~{tert}-butyl 2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
SMILES	c1cc(ccc1C2=NC(c3nnc(n3-c4c2c(c(s4)C)C)C)CC(=O)OC(C)(C)C)Cl
Canonical_SMILES	O=C(OC(C)(C)C)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C
InChI	1/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3
InChI_3D	1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
AuxInfo	1/0/N:16,17,18,19,20,21,1,2,3,4,22,7,9,12,5,8,15,14,6,13,11,10,23,31,26,25,24,27,28,29,30/E:(4,5,6)(7,8)(9,10)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;s3d4;d7;d6;;;s5s6;;s11;s7;s9;s12;;;;s14s15;s19s20s21;d11;d12s24;d13s15;s10s11s12;d14;s14s23;s9s10;s8;s1;s2;s3;s4;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/rC:-3.2111,.2728,0;-2.1358,1.6343,0;-4,.8958,0;-2.9247,2.2573,0;-2.2831,.6452,0;-1.1263,-1.4261,0;-2.0725,-1.7898,0;-3.8608,1.8912,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;-.9097,-.4394,0;1.348,1.5202,0;.9159,-.4326,0;-2.9114,-1.2455,0;-2.7958,-3.4321,0;.7186,-3.997,0;1.0426,4.1482,0;1.803,2.9558,0;-.1498,3.3879,0;1.132,.5438,0;.8266,3.1718,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;2.3016,1.8212,0;.6105,2.1955,0;-1.0396,-3.064,0;-4.6456,2.511,0;-3.2826,-.2221,0;-1.671,1.8185,0;-4.464,.7095,0;-2.8511,2.7519,0;1.4159,-.4298,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;-3.1107,-3.0437,0;-2.4809,-3.8205,0;-3.1842,-3.7469,0;1.1865,-4.1731,0;.2506,-3.8209,0;.5425,-4.465,0;.5545,4.2563,0;1.5308,4.0402,0;1.1507,4.6364,0;1.911,3.444,0;1.6949,2.4676,0;2.2911,2.8477,0;-.2578,2.8997,0;-.0418,3.8761,0;-.638,3.496,0;1.6202,.4357,0;.6438,.6518,0;
Duplicates	DB17021
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17021.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17021.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17021.sdf