CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185882_p7 (2527699)

Formula C₃₁H₅₀N₅O₄S₂

MW 620.89

InChIKey VOUQEGFOQWIVLV-XORYINFPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 92

Number_Heavy_Atoms 42

Number_Rings 4

Number_Bonds 95

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.53

logP 6.581

PSA 164.33

MR 176.124

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.41899

PM7_Total_Energy_ev -6943.00655

PM7_Electronic_Energy_ev -73252.55652

PM7_Dipole_Debye 18.03344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.322

PM7_LUMO_Energy_ev -3.302

PM7_COSMO_Area_square_ang 629.07

PM7_COSMO_Volue_cubic_ang 790.78

PM7_Electron_Affinity_ev 3.302

PM7_Ionization_Energy_ev 10.322

PM7_Energy_Gap_ev 7.02

PM7_Global_Hardness_ev 3.51

PM7_Global_Softness_ev 0.2849002849002849

PM7_Chemical_Potential_ev -6.812

PM7_Electronigativity_ev 6.812

PM7_Back_Donation_Energy_ev -0.8775

PM7_Electrophilicity_ev 6.610162962962963

OPENEYE_Name ~{N}-[5-[(5-~{tert}-butyloxazol-2-yl)methylsulfanyl]thiazol-2-yl]-1-[2-[[2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]acetyl]amino]ethyl]piperidin-1-ium-4-carboxamide

SMILES c1c(oc(n1)CSc2cnc(s2)NC(=O)C3CC[NH+](CC3)CCNC(=O)COC4CC(CCC4C(C)C)C)C(C)(C)C

Canonical_SMILES C[C@@H]1CC[C@H]([C@@H](C1)OCC(=O)NCC[N@@H+]1CC[C@@H](CC1)C(=O)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C)C(C)C

InChI 1/C31H49N5O4S2/c1-20(2)23-8-7-21(3)15-24(23)39-18-26(37)32-11-14-36-12-9-22(10-13-36)29(38)35-30-34-17-28(42-30)41-19-27-33-16-25(40-27)31(4,5)6/h16-17,20-24H,7-15,18-19H2,1-6H3,(H,32,37)(H,34,35,38)/p+1/fC31H50N5O4S2/h32,35-36H/q+1

InChI_3D 1S/C31H49N5O4S2/c1-20(2)23-8-7-21(3)15-24(23)39-18-26(37)32-11-14-36-12-9-22(10-13-36)29(38)35-30-34-17-28(42-30)41-19-27-33-16-25(40-27)31(4,5)6/h16-17,20-24H,7-15,18-19H2,1-6H3,(H,32,37)(H,34,35,38)/p+1/t21-,23+,24-/m1/s1

AuxInfo 1/1/N:21,22,20,23,24,25,9,10,11,12,29,14,15,28,13,1,2,27,26,30,17,16,18,19,3,8,5,4,7,6,31,36,32,33,35,34,38,37,40,39,42,41/E:(1,2)(4,5,6)(9,10)(12,13)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s9;;;;s11;s12;s7s11s12;s9s13;s10;s13s18;s17;;;;;;s5;s8;;s28;s18s21s22;s3s23s24s25;s1d5;s2d6;s14s15s28;s6s7;s8s29;d7;d8;s3s5;s19s27;s4s6;s4s26;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s36;s34;/rC:3.7671,-7.1233,0;1.5469,-3.9772,0;4.7287,-6.8489,0;2.3127,-3.3341,0;3.8285,-5.5026,0;.9412,-2.4727,0;.642,-.7667,0;-3.4006,4.7027,0;-7.3147,7.3384,0;-6.9717,6.399,0;-.8675,.4975,0;.8675,.4975,0;-5.6865,7.9382,0;-.8675,1.5027,0;.8675,1.5027,0;;-6.6771,8.1088,0;-5.9811,6.2284,0;-5.3334,6.9971,0;-6.0866,9.7562,0;-5.636,4.2425,0;-6.9165,3.6424,0;4.8949,-8.2534,0;6.1331,-6.6828,0;6.2993,-8.0872,0;3.5554,-4.5406,0;-4.0449,5.4675,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-6.5764,4.5827,0;5.514,-7.4681,0;3.2104,-6.2909,0;.6988,-3.4446,0;0,2.0104,0;.2991,-1.706,0;-2.4161,4.8783,0;1.627,-.594,0;-3.7407,3.7624,0;4.7711,-5.8496,0;-4.6892,6.2323,0;1.9433,-2.4046,0;3.2823,-3.5786,0;3.5948,-7.5927,0;1.5812,-4.476,0;-7.6379,7.7198,0;-7.7469,7.0871,0;-7.4639,6.3112,0;-6.9702,5.899,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-5.1948,8.0289,0;-5.6894,8.4382,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-7.1116,8.3563,0;-5.548,5.9784,0;-4.9019,7.2496,0;-5.616,9.5875,0;-6.5573,9.9249,0;-5.9179,10.2269,0;-5.8061,3.7724,0;-5.4659,4.7127,0;-5.1658,4.0725,0;-7.3867,3.8124,0;-6.4463,3.4723,0;-7.0866,3.1722,0;4.5023,-7.9438,0;5.2876,-8.5629,0;4.5854,-8.646,0;6.5258,-6.9923,0;5.7405,-6.3732,0;6.4427,-6.2901,0;5.9898,-8.4798,0;6.6089,-7.6945,0;6.692,-8.3967,0;4.0364,-4.4041,0;3.0744,-4.6771,0;-3.6625,5.7897,0;-4.4272,5.1454,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-7.0465,4.7528,0;-.1934,-1.7924,0;-2.246,5.3485,0;.3221,2.3928,0;

Duplicates CHEMBL5185882_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185882_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185882_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185882_p7.sdf

Formula	C₃₁H₅₀N₅O₄S₂
MW	620.89
InChIKey	VOUQEGFOQWIVLV-XORYINFPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	92
Number_Heavy_Atoms	42
Number_Rings	4
Number_Bonds	95
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.53
logP	6.581
PSA	164.33
MR	176.124
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.41899
PM7_Total_Energy_ev	-6943.00655
PM7_Electronic_Energy_ev	-73252.55652
PM7_Dipole_Debye	18.03344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.322
PM7_LUMO_Energy_ev	-3.302
PM7_COSMO_Area_square_ang	629.07
PM7_COSMO_Volue_cubic_ang	790.78
PM7_Electron_Affinity_ev	3.302
PM7_Ionization_Energy_ev	10.322
PM7_Energy_Gap_ev	7.02
PM7_Global_Hardness_ev	3.51
PM7_Global_Softness_ev	0.2849002849002849
PM7_Chemical_Potential_ev	-6.812
PM7_Electronigativity_ev	6.812
PM7_Back_Donation_Energy_ev	-0.8775
PM7_Electrophilicity_ev	6.610162962962963
OPENEYE_Name	~{N}-[5-[(5-~{tert}-butyloxazol-2-yl)methylsulfanyl]thiazol-2-yl]-1-[2-[[2-[(1~{R},2~{S},5~{R})-2-isopropyl-5-methyl-cyclohexoxy]acetyl]amino]ethyl]piperidin-1-ium-4-carboxamide
SMILES	c1c(oc(n1)CSc2cnc(s2)NC(=O)C3CC[NH+](CC3)CCNC(=O)COC4CC(CCC4C(C)C)C)C(C)(C)C
Canonical_SMILES	C[C@@H]1CC[C@H]([C@@H](C1)OCC(=O)NCC[N@@H+]1CC[C@@H](CC1)C(=O)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C)C(C)C
InChI	1/C31H49N5O4S2/c1-20(2)23-8-7-21(3)15-24(23)39-18-26(37)32-11-14-36-12-9-22(10-13-36)29(38)35-30-34-17-28(42-30)41-19-27-33-16-25(40-27)31(4,5)6/h16-17,20-24H,7-15,18-19H2,1-6H3,(H,32,37)(H,34,35,38)/p+1/fC31H50N5O4S2/h32,35-36H/q+1
InChI_3D	1S/C31H49N5O4S2/c1-20(2)23-8-7-21(3)15-24(23)39-18-26(37)32-11-14-36-12-9-22(10-13-36)29(38)35-30-34-17-28(42-30)41-19-27-33-16-25(40-27)31(4,5)6/h16-17,20-24H,7-15,18-19H2,1-6H3,(H,32,37)(H,34,35,38)/p+1/t21-,23+,24-/m1/s1
AuxInfo	1/1/N:21,22,20,23,24,25,9,10,11,12,29,14,15,28,13,1,2,27,26,30,17,16,18,19,3,8,5,4,7,6,31,36,32,33,35,34,38,37,40,39,42,41/E:(1,2)(4,5,6)(9,10)(12,13)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s9;;;;s11;s12;s7s11s12;s9s13;s10;s13s18;s17;;;;;;s5;s8;;s28;s18s21s22;s3s23s24s25;s1d5;s2d6;s14s15s28;s6s7;s8s29;d7;d8;s3s5;s19s27;s4s6;s4s26;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s35;s36;s34;/rC:3.7671,-7.1233,0;1.5469,-3.9772,0;4.7287,-6.8489,0;2.3127,-3.3341,0;3.8285,-5.5026,0;.9412,-2.4727,0;.642,-.7667,0;-3.4006,4.7027,0;-7.3147,7.3384,0;-6.9717,6.399,0;-.8675,.4975,0;.8675,.4975,0;-5.6865,7.9382,0;-.8675,1.5027,0;.8675,1.5027,0;;-6.6771,8.1088,0;-5.9811,6.2284,0;-5.3334,6.9971,0;-6.0866,9.7562,0;-5.636,4.2425,0;-6.9165,3.6424,0;4.8949,-8.2534,0;6.1331,-6.6828,0;6.2993,-8.0872,0;3.5554,-4.5406,0;-4.0449,5.4675,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-6.5764,4.5827,0;5.514,-7.4681,0;3.2104,-6.2909,0;.6988,-3.4446,0;0,2.0104,0;.2991,-1.706,0;-2.4161,4.8783,0;1.627,-.594,0;-3.7407,3.7624,0;4.7711,-5.8496,0;-4.6892,6.2323,0;1.9433,-2.4046,0;3.2823,-3.5786,0;3.5948,-7.5927,0;1.5812,-4.476,0;-7.6379,7.7198,0;-7.7469,7.0871,0;-7.4639,6.3112,0;-6.9702,5.899,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-5.1948,8.0289,0;-5.6894,8.4382,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-7.1116,8.3563,0;-5.548,5.9784,0;-4.9019,7.2496,0;-5.616,9.5875,0;-6.5573,9.9249,0;-5.9179,10.2269,0;-5.8061,3.7724,0;-5.4659,4.7127,0;-5.1658,4.0725,0;-7.3867,3.8124,0;-6.4463,3.4723,0;-7.0866,3.1722,0;4.5023,-7.9438,0;5.2876,-8.5629,0;4.5854,-8.646,0;6.5258,-6.9923,0;5.7405,-6.3732,0;6.4427,-6.2901,0;5.9898,-8.4798,0;6.6089,-7.6945,0;6.692,-8.3967,0;4.0364,-4.4041,0;3.0744,-4.6771,0;-3.6625,5.7897,0;-4.4272,5.1454,0;-.7451,3.6709,0;-1.5099,3.0266,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-7.0465,4.7528,0;-.1934,-1.7924,0;-2.246,5.3485,0;.3221,2.3928,0;
Duplicates	CHEMBL5185882_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185882_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185882_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185882_p7.sdf