CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12284_p7 (10036)

Formula C₂₈H₃₈N₃O₃S₃

MW 560.81

InChIKey QIIVJLHCZUTGSD-VZBMVWCHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 80

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.87

logP 7.0497

PSA 142.49

MR 157.034

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.81137

PM7_Total_Energy_ev -5918.81091

PM7_Electronic_Energy_ev -57603.41729

PM7_Dipole_Debye 29.32672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.33

PM7_LUMO_Energy_ev -3.832

PM7_COSMO_Area_square_ang 567.9

PM7_COSMO_Volue_cubic_ang 670.32

PM7_Electron_Affinity_ev 3.832

PM7_Ionization_Energy_ev 11.33

PM7_Energy_Gap_ev 7.498

PM7_Global_Hardness_ev 3.749

PM7_Global_Softness_ev 0.2667377967457989

PM7_Chemical_Potential_ev -7.581

PM7_Electronigativity_ev 7.581

PM7_Back_Donation_Energy_ev -0.93725

PM7_Electrophilicity_ev 7.6649187783408905

OPENEYE_Name (1~{R},2~{S})-2-cyclohexyl-1-(4-cyclopropylsulfonylphenyl)-~{N}-[5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)thiazol-2-yl]cyclopropanecarboxamide

SMILES c1cc(ccc1C2(CC2C3CCCCC3)C(=O)Nc4ncc(s4)SCC[NH+]5CCCC5)S(=O)(=O)C6CC6

Canonical_SMILES O=C([C@@]1(C[C@H]1C1CCCCC1)c1ccc(cc1)S(=O)(=O)C1CC1)Nc1ncc(s1)SCC[NH+]1CCCC1

InChI 1/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)/p+1/fC28H38N3O3S3/h30-31H/q+1

InChI_3D 1S/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)/p+1/t24-,28-/m0/s1

AuxInfo 1/1/N:11,12,13,14,15,16,17,1,2,3,4,18,19,21,22,27,28,20,5,23,6,7,25,24,8,10,9,26,29,31,30,32,33,34,36,35,37/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(33,34)/F:m/E:m/CRV:37.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;;s11;s11;;s14;s12;s13;;s18;;s14;s15;s16s17;s20s23;s18s19;s6s10s20s24;;s27;s5d9;s21s22s27;s9s10;d10;;;s8s9;s8s28;s7s25d33d34;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s27;s28;s28;s31;s30;/rC:2.9713,4.8834,0;4.6899,5.1213,0;2.8335,5.8791,0;4.5521,6.117,0;;3.8988,4.5096,0;3.6231,6.501,0;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;8.6733,2.7006,0;7.9321,3.3719,0;8.4681,1.7218,0;-5.5852,-.7462,0;-5.587,-1.7477,0;6.9761,3.0614,0;7.5121,1.4112,0;4.1992,9.5333,0;3.4577,10.2042,0;4.6087,1.8912,0;-4.6329,-.4414,0;-4.6357,-2.0612,0;6.7612,2.0795,0;5.14,2.7384,0;3.246,9.225,0;4.1388,2.7761,0;-2.7434,-.0783,0;-2.0006,.5911,0;1.0014,0,0;-4.0435,-1.2498,0;2.2646,1.2597,0;1.7315,2.9076,0;2.4954,7.3544,0;4.4765,7.6287,0;.5007,1.5426,0;-1.2577,1.2606,0;3.486,7.4915,0;2.5771,4.5758,0;5.1529,4.9324,0;2.3697,6.066,0;4.9476,6.4229,0;-.2944,-.4041,0;9.1371,2.5137,0;8.9387,3.1243,0;8.3268,3.679,0;7.6979,3.8136,0;8.5382,1.2267,0;8.9679,1.7053,0;-6.0826,-.7972,0;-5.6874,-.2568,0;-5.6926,-2.2364,0;-6.0841,-1.6942,0;6.9075,3.5567,0;6.4765,3.0808,0;7.1193,1.1019,0;7.7477,.9702,0;4.5939,9.8403,0;4.4332,9.0914,0;2.9947,10.393,0;3.7239,10.6275,0;4.9798,1.5561,0;4.2144,1.5838,0;-4.8351,.0158,0;-4.1998,-.1916,0;-4.2034,-2.3124,0;-4.8407,-2.5173,0;6.4971,1.6549,0;5.2451,3.2272,0;2.7463,9.2438,0;-2.4087,-.4497,0;-3.0782,.2932,0;-2.3353,.9626,0;-1.6659,.2197,0;2.6357,.9246,0;-3.6722,-1.5847,0;

Duplicates DB12284_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12284_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12284_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12284_p7.sdf

Formula	C₂₈H₃₈N₃O₃S₃
MW	560.81
InChIKey	QIIVJLHCZUTGSD-VZBMVWCHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	80
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.87
logP	7.0497
PSA	142.49
MR	157.034
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.81137
PM7_Total_Energy_ev	-5918.81091
PM7_Electronic_Energy_ev	-57603.41729
PM7_Dipole_Debye	29.32672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.33
PM7_LUMO_Energy_ev	-3.832
PM7_COSMO_Area_square_ang	567.9
PM7_COSMO_Volue_cubic_ang	670.32
PM7_Electron_Affinity_ev	3.832
PM7_Ionization_Energy_ev	11.33
PM7_Energy_Gap_ev	7.498
PM7_Global_Hardness_ev	3.749
PM7_Global_Softness_ev	0.2667377967457989
PM7_Chemical_Potential_ev	-7.581
PM7_Electronigativity_ev	7.581
PM7_Back_Donation_Energy_ev	-0.93725
PM7_Electrophilicity_ev	7.6649187783408905
OPENEYE_Name	(1~{R},2~{S})-2-cyclohexyl-1-(4-cyclopropylsulfonylphenyl)-~{N}-[5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)thiazol-2-yl]cyclopropanecarboxamide
SMILES	c1cc(ccc1C2(CC2C3CCCCC3)C(=O)Nc4ncc(s4)SCC[NH+]5CCCC5)S(=O)(=O)C6CC6
Canonical_SMILES	O=C([C@@]1(C[C@H]1C1CCCCC1)c1ccc(cc1)S(=O)(=O)C1CC1)Nc1ncc(s1)SCC[NH+]1CCCC1
InChI	1/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)/p+1/fC28H38N3O3S3/h30-31H/q+1
InChI_3D	1S/C28H37N3O3S3/c32-26(30-27-29-19-25(36-27)35-17-16-31-14-4-5-15-31)28(18-24(28)20-6-2-1-3-7-20)21-8-10-22(11-9-21)37(33,34)23-12-13-23/h8-11,19-20,23-24H,1-7,12-18H2,(H,29,30,32)/p+1/t24-,28-/m0/s1
AuxInfo	1/1/N:11,12,13,14,15,16,17,1,2,3,4,18,19,21,22,27,28,20,5,23,6,7,25,24,8,10,9,26,29,31,30,32,33,34,36,35,37/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(33,34)/F:m/E:m/CRV:37.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;;s11;s11;;s14;s12;s13;;s18;;s14;s15;s16s17;s20s23;s18s19;s6s10s20s24;;s27;s5d9;s21s22s27;s9s10;d10;;;s8s9;s8s28;s7s25d33d34;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s27;s28;s28;s31;s30;/rC:2.9713,4.8834,0;4.6899,5.1213,0;2.8335,5.8791,0;4.5521,6.117,0;;3.8988,4.5096,0;3.6231,6.501,0;-.3065,.9519,0;1.3131,.9519,0;2.4738,2.2375,0;8.6733,2.7006,0;7.9321,3.3719,0;8.4681,1.7218,0;-5.5852,-.7462,0;-5.587,-1.7477,0;6.9761,3.0614,0;7.5121,1.4112,0;4.1992,9.5333,0;3.4577,10.2042,0;4.6087,1.8912,0;-4.6329,-.4414,0;-4.6357,-2.0612,0;6.7612,2.0795,0;5.14,2.7384,0;3.246,9.225,0;4.1388,2.7761,0;-2.7434,-.0783,0;-2.0006,.5911,0;1.0014,0,0;-4.0435,-1.2498,0;2.2646,1.2597,0;1.7315,2.9076,0;2.4954,7.3544,0;4.4765,7.6287,0;.5007,1.5426,0;-1.2577,1.2606,0;3.486,7.4915,0;2.5771,4.5758,0;5.1529,4.9324,0;2.3697,6.066,0;4.9476,6.4229,0;-.2944,-.4041,0;9.1371,2.5137,0;8.9387,3.1243,0;8.3268,3.679,0;7.6979,3.8136,0;8.5382,1.2267,0;8.9679,1.7053,0;-6.0826,-.7972,0;-5.6874,-.2568,0;-5.6926,-2.2364,0;-6.0841,-1.6942,0;6.9075,3.5567,0;6.4765,3.0808,0;7.1193,1.1019,0;7.7477,.9702,0;4.5939,9.8403,0;4.4332,9.0914,0;2.9947,10.393,0;3.7239,10.6275,0;4.9798,1.5561,0;4.2144,1.5838,0;-4.8351,.0158,0;-4.1998,-.1916,0;-4.2034,-2.3124,0;-4.8407,-2.5173,0;6.4971,1.6549,0;5.2451,3.2272,0;2.7463,9.2438,0;-2.4087,-.4497,0;-3.0782,.2932,0;-2.3353,.9626,0;-1.6659,.2197,0;2.6357,.9246,0;-3.6722,-1.5847,0;
Duplicates	DB12284_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12284_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12284_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12284_p7.sdf