CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185201_p0 (2526961)

Formula C₂₉H₄₃N₅O₃S

MW 541.75

InChIKey ARYZNEKPRLHTGP-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.06

logP 5.4951

PSA 117.59

MR 154.476

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.17144

PM7_Total_Energy_ev -6136.60045

PM7_Electronic_Energy_ev -67967.28337

PM7_Dipole_Debye 9.07987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.081

PM7_LUMO_Energy_ev -0.64

PM7_COSMO_Area_square_ang 496.83

PM7_COSMO_Volue_cubic_ang 690.56

PM7_Electron_Affinity_ev 0.64

PM7_Ionization_Energy_ev 9.081

PM7_Energy_Gap_ev 8.441

PM7_Global_Hardness_ev 4.2205

PM7_Global_Softness_ev 0.23693875133278047

PM7_Chemical_Potential_ev -4.8605

PM7_Electronigativity_ev 4.8605

PM7_Back_Donation_Energy_ev -1.055125

PM7_Electrophilicity_ev 2.7987750562729534

OPENEYE_Name methyl 4-[[(1~{S})-3-[(1~{R},5~{S})-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-thienyl)propyl]carbamoyl]cyclohexanecarboxylate

SMILES c1cc(sc1)C(CCN2C3CCC2CC(C3)n4c(nnc4C(C)C)C)NC(=O)C5CCC(CC5)C(=O)OC

Canonical_SMILES COC(=O)[C@@H]1CC[C@H](CC1)C(=O)N[C@H](c1cccs1)CCN1[C@@H]2CC[C@H]1C[C@@H](C2)n1c(C)nnc1C(C)C

InChI 1/C29H43N5O3S/c1-18(2)27-32-31-19(3)34(27)24-16-22-11-12-23(17-24)33(22)14-13-25(26-6-5-15-38-26)30-28(35)20-7-9-21(10-8-20)29(36)37-4/h5-6,15,18,20-25H,7-14,16-17H2,1-4H3,(H,30,35)/f/h30H

InChI_3D 1S/C29H43N5O3S/c1-18(2)27-32-31-19(3)34(27)24-16-22-11-12-23(17-24)33(22)14-13-25(26-6-5-15-38-26)30-28(35)20-7-9-21(10-8-20)29(36)37-4/h5-6,15,18,20-25H,7-14,16-17H2,1-4H3,(H,30,35)/t20-,21-,22-,23+,24-,25-/m0/s1

AuxInfo 1/1/N:23,24,22,25,1,2,9,10,11,12,13,14,26,27,3,15,16,29,5,17,18,20,21,19,28,4,6,7,8,34,30,31,33,32,35,36,37,38/E:(1,2)(7,8)(9,10)(11,12)(16,17)(22,23)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;;;;s9;s10;;s13;;;s7s9s10;s8s11s12;s15s16;s13s15;s14s16;s5;;;;;s26;s4s26;s6s23s24;d5;d6s30;s5s6s19;s20s21s27;s7s28;d7;d8;s8s25;s3s4;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s34;/rC:.2169,7.5611,0;-.7615,7.7751,0;.313,6.5658,0;-1.2694,6.9119,0;1.6972,.5495,0;1.442,-1.0479,0;-3.8418,7.5306,0;-8.9843,8.3196,0;-6.4838,6.925,0;-5.5046,8.3572,0;-7.3136,7.4923,0;-6.3343,8.9246,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-5.5835,7.3603,0;-7.2431,8.495,0;;-1.6002,2.4331,0;-2.1336,1.3957,0;1.5416,1.5374,0;1.8757,-2.3939,0;.096,-1.4816,0;-10.3899,7.3076,0;-2.1674,5.8193,0;-2.0701,4.8241,0;-2.2647,6.8146,0;.9858,-1.9377,0;2.5898,.0951,0;2.431,-.8968,0;.9876,-.1572,0;-1.9728,3.8288,0;-3.2599,6.7173,0;-3.4284,8.4411,0;-9.5685,9.1312,0;-9.395,7.4079,0;-.6019,6.1611,0;.5909,7.893,0;-.9616,8.2333,0;.7446,6.3134,0;-6.1917,6.5192,0;-6.8331,6.5672,0;-5.2979,8.8125,0;-5.0204,8.2323,0;-7.5189,7.0364,0;-7.7985,7.6144,0;-6.6241,9.3321,0;-5.984,9.2813,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-5.4483,6.8789,0;-7.3769,8.9767,0;-.2476,-.4344,0;-1.2032,2.7371,0;-2.1118,.8962,0;2.0355,1.6151,0;1.0477,1.4596,0;1.4638,2.0313,0;2.1038,-1.949,0;2.3207,-2.622,0;1.6476,-2.8389,0;.3241,-1.0366,0;-.1321,-1.9265,0;-.349,-1.2535,0;-10.3398,6.8102,0;-10.44,7.8051,0;-10.8874,7.2575,0;-2.665,5.7707,0;-1.6697,5.868,0;-1.5725,4.8727,0;-2.5677,4.7754,0;-2.3133,7.3122,0;.7577,-2.3827,0;-3.4666,6.262,0;

Duplicates CHEMBL5185201_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185201_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185201_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185201_p0.sdf

Formula	C₂₉H₄₃N₅O₃S
MW	541.75
InChIKey	ARYZNEKPRLHTGP-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.06
logP	5.4951
PSA	117.59
MR	154.476
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.17144
PM7_Total_Energy_ev	-6136.60045
PM7_Electronic_Energy_ev	-67967.28337
PM7_Dipole_Debye	9.07987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.081
PM7_LUMO_Energy_ev	-0.64
PM7_COSMO_Area_square_ang	496.83
PM7_COSMO_Volue_cubic_ang	690.56
PM7_Electron_Affinity_ev	0.64
PM7_Ionization_Energy_ev	9.081
PM7_Energy_Gap_ev	8.441
PM7_Global_Hardness_ev	4.2205
PM7_Global_Softness_ev	0.23693875133278047
PM7_Chemical_Potential_ev	-4.8605
PM7_Electronigativity_ev	4.8605
PM7_Back_Donation_Energy_ev	-1.055125
PM7_Electrophilicity_ev	2.7987750562729534
OPENEYE_Name	methyl 4-[[(1~{S})-3-[(1~{R},5~{S})-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-thienyl)propyl]carbamoyl]cyclohexanecarboxylate
SMILES	c1cc(sc1)C(CCN2C3CCC2CC(C3)n4c(nnc4C(C)C)C)NC(=O)C5CCC(CC5)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H]1CC[C@H](CC1)C(=O)N[C@H](c1cccs1)CCN1[C@@H]2CC[C@H]1C[C@@H](C2)n1c(C)nnc1C(C)C
InChI	1/C29H43N5O3S/c1-18(2)27-32-31-19(3)34(27)24-16-22-11-12-23(17-24)33(22)14-13-25(26-6-5-15-38-26)30-28(35)20-7-9-21(10-8-20)29(36)37-4/h5-6,15,18,20-25H,7-14,16-17H2,1-4H3,(H,30,35)/f/h30H
InChI_3D	1S/C29H43N5O3S/c1-18(2)27-32-31-19(3)34(27)24-16-22-11-12-23(17-24)33(22)14-13-25(26-6-5-15-38-26)30-28(35)20-7-9-21(10-8-20)29(36)37-4/h5-6,15,18,20-25H,7-14,16-17H2,1-4H3,(H,30,35)/t20-,21-,22-,23+,24-,25-/m0/s1
AuxInfo	1/1/N:23,24,22,25,1,2,9,10,11,12,13,14,26,27,3,15,16,29,5,17,18,20,21,19,28,4,6,7,8,34,30,31,33,32,35,36,37,38/E:(1,2)(7,8)(9,10)(11,12)(16,17)(22,23)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;;;;;s9;s10;;s13;;;s7s9s10;s8s11s12;s15s16;s13s15;s14s16;s5;;;;;s26;s4s26;s6s23s24;d5;d6s30;s5s6s19;s20s21s27;s7s28;d7;d8;s8s25;s3s4;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s34;/rC:.2169,7.5611,0;-.7615,7.7751,0;.313,6.5658,0;-1.2694,6.9119,0;1.6972,.5495,0;1.442,-1.0479,0;-3.8418,7.5306,0;-8.9843,8.3196,0;-6.4838,6.925,0;-5.5046,8.3572,0;-7.3136,7.4923,0;-6.3343,8.9246,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-5.5835,7.3603,0;-7.2431,8.495,0;;-1.6002,2.4331,0;-2.1336,1.3957,0;1.5416,1.5374,0;1.8757,-2.3939,0;.096,-1.4816,0;-10.3899,7.3076,0;-2.1674,5.8193,0;-2.0701,4.8241,0;-2.2647,6.8146,0;.9858,-1.9377,0;2.5898,.0951,0;2.431,-.8968,0;.9876,-.1572,0;-1.9728,3.8288,0;-3.2599,6.7173,0;-3.4284,8.4411,0;-9.5685,9.1312,0;-9.395,7.4079,0;-.6019,6.1611,0;.5909,7.893,0;-.9616,8.2333,0;.7446,6.3134,0;-6.1917,6.5192,0;-6.8331,6.5672,0;-5.2979,8.8125,0;-5.0204,8.2323,0;-7.5189,7.0364,0;-7.7985,7.6144,0;-6.6241,9.3321,0;-5.984,9.2813,0;-3.7918,1.7539,0;-3.3682,2.1898,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-5.4483,6.8789,0;-7.3769,8.9767,0;-.2476,-.4344,0;-1.2032,2.7371,0;-2.1118,.8962,0;2.0355,1.6151,0;1.0477,1.4596,0;1.4638,2.0313,0;2.1038,-1.949,0;2.3207,-2.622,0;1.6476,-2.8389,0;.3241,-1.0366,0;-.1321,-1.9265,0;-.349,-1.2535,0;-10.3398,6.8102,0;-10.44,7.8051,0;-10.8874,7.2575,0;-2.665,5.7707,0;-1.6697,5.868,0;-1.5725,4.8727,0;-2.5677,4.7754,0;-2.3133,7.3122,0;.7577,-2.3827,0;-3.4666,6.262,0;
Duplicates	CHEMBL5185201_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185201_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185201_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185201_p0.sdf