CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193383 (2535876)

Formula C₃₆H₄₆N₄O₂S

MW 598.85

InChIKey KEPHULNDUWAVFG-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 95

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.82

logP 8.5097

PSA 105.12

MR 177.041

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.67193

PM7_Total_Energy_ev -6554.85764

PM7_Electronic_Energy_ev -70576.79455

PM7_Dipole_Debye 5.13099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -1.107

PM7_COSMO_Area_square_ang 585.26

PM7_COSMO_Volue_cubic_ang 743.59

PM7_Electron_Affinity_ev 1.107

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 7.997

PM7_Global_Hardness_ev 3.9985

PM7_Global_Softness_ev 0.25009378516943853

PM7_Chemical_Potential_ev -5.1055

PM7_Electronigativity_ev 5.1055

PM7_Back_Donation_Energy_ev -0.999625

PM7_Electrophilicity_ev 3.2594885894710517

OPENEYE_Name (4~{R})-4-[(1~{S},2~{R},13~{S},14~{S},17~{R},18~{R})-7-acetyl-2,9,9,18-tetramethyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,10-trien-17-yl]-~{N}-(1,3-benzothiazol-2-yl)pentanamide

SMILES c1ccc2c(c1)nc(s2)NC(=O)CCC(C3CCC4C3(CCC5C4CC=C6C5(Cc7cnn(c7C6(C)C)C(=O)C)C)C)C

Canonical_SMILES O=C(Nc1nc2c(s1)cccc2)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)Cc1cnn(c1C2(C)C)C(=O)C)C

InChI 1/C36H46N4O2S/c1-21(11-16-31(42)39-33-38-28-9-7-8-10-29(28)43-33)25-13-14-26-24-12-15-30-34(3,4)32-23(20-37-40(32)22(2)41)19-36(30,6)27(24)17-18-35(25,26)5/h7-10,15,20-21,24-27H,11-14,16-19H2,1-6H3,(H,38,39,42)/f/h39H

InChI_3D 1S/C36H46N4O2S/c1-21(11-16-31(42)39-33-38-28-9-7-8-10-29(28)43-33)25-13-14-26-24-12-15-30-34(3,4)32-23(20-37-40(32)22(2)41)19-36(30,6)27(24)17-18-35(25,26)5/h7-10,15,20-21,24-27H,11-14,16-19H2,1-6H3,(H,38,39,42)/t21-,24+,25-,26+,27+,35-,36-/m1/s1

AuxInfo 1/1/N:33,28,29,30,32,31,1,2,3,4,35,16,19,17,11,34,18,20,15,5,36,13,6,21,24,23,22,7,8,12,14,9,10,25,27,26,37,38,40,39,41,42,43/E:(3,4)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d6;;;d11;;;s6;s11;;;s17;s18;s16;s18s21;s17s21;s19;s9s12;s12s15s22;s20s23s24;s13;s25;s25;s26;s27;;s14;s34;s24s33s35;d5;s7d10;s9s13s37;s10s14;d13;d14;s8s10;s1;s2;s3;s4;s5;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s40;/rC:-8.0659,6.9212,0;-7.2968,7.5694,0;-7.8872,5.9367,0;-6.349,7.233,0;-7.84,-1.5052,0;-6.0928,-1.5052,0;-6.9481,5.593,0;-6.1781,6.2419,0;-6.0928,-2.5163,0;-5.5643,4.7324,0;-3.489,-3.0152,0;-4.3557,-2.5163,0;-6.9612,-4.7747,0;-3.9354,4.1436,0;-5.2249,-1.0027,0;-2.618,-2.5139,0;-.0013,-1.0102,0;-3.4961,.0034,0;;-2.6185,.5074,0;-2.6169,-1.5092,0;-3.4916,-1.0039,0;-1.7451,-1.0078,0;-.8741,.5117,0;-5.2249,-3.0139,0;-4.357,-1.5106,0;-1.7438,.0022,0;-7.8265,-5.2759,0;-4.1019,-4.3561,0;-5.8671,-3.7805,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-1.2373,2.4943,0;-3.2909,3.379,0;-2.6464,2.6144,0;-2.002,1.8498,0;-7.84,-2.5163,0;-6.5689,4.66,0;-6.9636,-3.0247,0;-4.9198,3.9678,0;-6.0944,-5.2735,0;-3.5955,5.0841,0;-5.3229,5.71,0;-8.5364,7.0905,0;-7.3862,8.0613,0;-8.2697,5.6147,0;-5.9667,7.5553,0;-8.1936,-1.1516,0;-3.489,-3.5152,0;-5.5459,-.6193,0;-4.9022,-.6208,0;-2.1255,-2.4277,0;-2.4476,-2.984,0;.4987,-1.0109,0;-.002,-1.5102,0;-3.9883,-.0845,0;-3.6671,.4733,0;.1731,.4691,0;.4922,-.0882,0;-2.9393,.8909,0;-2.2968,.8901,0;-3.0501,-1.7589,0;-3.0591,-.753,0;-2.1777,-.7572,0;-.552,.8941,0;-7.5759,-5.7086,0;-8.0771,-4.8432,0;-8.2592,-5.5265,0;-3.7185,-4.0352,0;-4.4854,-4.6769,0;-3.7811,-4.7396,0;-5.4838,-4.1015,0;-6.2504,-3.4594,0;-6.1882,-4.1637,0;-4.9752,-2.4422,0;-5.4732,-1.575,0;-5.6578,-2.2576,0;-.6276,-.062,0;-1.1254,-.9293,0;-.4429,-.7445,0;-.9151,2.112,0;-1.5596,2.8766,0;-.855,2.8165,0;-2.9086,3.7012,0;-3.6732,3.0568,0;-2.2641,2.9366,0;-3.0287,2.2921,0;-2.3843,1.5275,0;-5.0898,3.4976,0;

Duplicates CHEMBL5193383

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193383.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193383.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193383.sdf

Formula	C₃₆H₄₆N₄O₂S
MW	598.85
InChIKey	KEPHULNDUWAVFG-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	95
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.82
logP	8.5097
PSA	105.12
MR	177.041
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.67193
PM7_Total_Energy_ev	-6554.85764
PM7_Electronic_Energy_ev	-70576.79455
PM7_Dipole_Debye	5.13099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-1.107
PM7_COSMO_Area_square_ang	585.26
PM7_COSMO_Volue_cubic_ang	743.59
PM7_Electron_Affinity_ev	1.107
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	7.997
PM7_Global_Hardness_ev	3.9985
PM7_Global_Softness_ev	0.25009378516943853
PM7_Chemical_Potential_ev	-5.1055
PM7_Electronigativity_ev	5.1055
PM7_Back_Donation_Energy_ev	-0.999625
PM7_Electrophilicity_ev	3.2594885894710517
OPENEYE_Name	(4~{R})-4-[(1~{S},2~{R},13~{S},14~{S},17~{R},18~{R})-7-acetyl-2,9,9,18-tetramethyl-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),5,10-trien-17-yl]-~{N}-(1,3-benzothiazol-2-yl)pentanamide
SMILES	c1ccc2c(c1)nc(s2)NC(=O)CCC(C3CCC4C3(CCC5C4CC=C6C5(Cc7cnn(c7C6(C)C)C(=O)C)C)C)C
Canonical_SMILES	O=C(Nc1nc2c(s1)cccc2)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)Cc1cnn(c1C2(C)C)C(=O)C)C
InChI	1/C36H46N4O2S/c1-21(11-16-31(42)39-33-38-28-9-7-8-10-29(28)43-33)25-13-14-26-24-12-15-30-34(3,4)32-23(20-37-40(32)22(2)41)19-36(30,6)27(24)17-18-35(25,26)5/h7-10,15,20-21,24-27H,11-14,16-19H2,1-6H3,(H,38,39,42)/f/h39H
InChI_3D	1S/C36H46N4O2S/c1-21(11-16-31(42)39-33-38-28-9-7-8-10-29(28)43-33)25-13-14-26-24-12-15-30-34(3,4)32-23(20-37-40(32)22(2)41)19-36(30,6)27(24)17-18-35(25,26)5/h7-10,15,20-21,24-27H,11-14,16-19H2,1-6H3,(H,38,39,42)/t21-,24+,25-,26+,27+,35-,36-/m1/s1
AuxInfo	1/1/N:33,28,29,30,32,31,1,2,3,4,35,16,19,17,11,34,18,20,15,5,36,13,6,21,24,23,22,7,8,12,14,9,10,25,27,26,37,38,40,39,41,42,43/E:(3,4)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d6;;;d11;;;s6;s11;;;s17;s18;s16;s18s21;s17s21;s19;s9s12;s12s15s22;s20s23s24;s13;s25;s25;s26;s27;;s14;s34;s24s33s35;d5;s7d10;s9s13s37;s10s14;d13;d14;s8s10;s1;s2;s3;s4;s5;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s40;/rC:-8.0659,6.9212,0;-7.2968,7.5694,0;-7.8872,5.9367,0;-6.349,7.233,0;-7.84,-1.5052,0;-6.0928,-1.5052,0;-6.9481,5.593,0;-6.1781,6.2419,0;-6.0928,-2.5163,0;-5.5643,4.7324,0;-3.489,-3.0152,0;-4.3557,-2.5163,0;-6.9612,-4.7747,0;-3.9354,4.1436,0;-5.2249,-1.0027,0;-2.618,-2.5139,0;-.0013,-1.0102,0;-3.4961,.0034,0;;-2.6185,.5074,0;-2.6169,-1.5092,0;-3.4916,-1.0039,0;-1.7451,-1.0078,0;-.8741,.5117,0;-5.2249,-3.0139,0;-4.357,-1.5106,0;-1.7438,.0022,0;-7.8265,-5.2759,0;-4.1019,-4.3561,0;-5.8671,-3.7805,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-1.2373,2.4943,0;-3.2909,3.379,0;-2.6464,2.6144,0;-2.002,1.8498,0;-7.84,-2.5163,0;-6.5689,4.66,0;-6.9636,-3.0247,0;-4.9198,3.9678,0;-6.0944,-5.2735,0;-3.5955,5.0841,0;-5.3229,5.71,0;-8.5364,7.0905,0;-7.3862,8.0613,0;-8.2697,5.6147,0;-5.9667,7.5553,0;-8.1936,-1.1516,0;-3.489,-3.5152,0;-5.5459,-.6193,0;-4.9022,-.6208,0;-2.1255,-2.4277,0;-2.4476,-2.984,0;.4987,-1.0109,0;-.002,-1.5102,0;-3.9883,-.0845,0;-3.6671,.4733,0;.1731,.4691,0;.4922,-.0882,0;-2.9393,.8909,0;-2.2968,.8901,0;-3.0501,-1.7589,0;-3.0591,-.753,0;-2.1777,-.7572,0;-.552,.8941,0;-7.5759,-5.7086,0;-8.0771,-4.8432,0;-8.2592,-5.5265,0;-3.7185,-4.0352,0;-4.4854,-4.6769,0;-3.7811,-4.7396,0;-5.4838,-4.1015,0;-6.2504,-3.4594,0;-6.1882,-4.1637,0;-4.9752,-2.4422,0;-5.4732,-1.575,0;-5.6578,-2.2576,0;-.6276,-.062,0;-1.1254,-.9293,0;-.4429,-.7445,0;-.9151,2.112,0;-1.5596,2.8766,0;-.855,2.8165,0;-2.9086,3.7012,0;-3.6732,3.0568,0;-2.2641,2.9366,0;-3.0287,2.2921,0;-2.3843,1.5275,0;-5.0898,3.4976,0;
Duplicates	CHEMBL5193383
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193383.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193383.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193383.sdf