CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195488_t0 (2538212)

Formula C₃₂H₄₃N₅O₄S

MW 593.78

InChIKey OSROBIJVCIDZOF-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 91

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.99

logP 7.6793

PSA 154.78

MR 166.777

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.03223

PM7_Total_Energy_ev -6796.78109

PM7_Electronic_Energy_ev -69971.68319

PM7_Dipole_Debye 6.29834

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.4

PM7_LUMO_Energy_ev -1.913

PM7_COSMO_Area_square_ang 566.41

PM7_COSMO_Volue_cubic_ang 716.49

PM7_Electron_Affinity_ev 1.913

PM7_Ionization_Energy_ev 9.4

PM7_Energy_Gap_ev 7.487

PM7_Global_Hardness_ev 3.7435

PM7_Global_Softness_ev 0.2671296914652064

PM7_Chemical_Potential_ev -5.6565

PM7_Electronigativity_ev 5.6565

PM7_Back_Donation_Energy_ev -0.935875

PM7_Electrophilicity_ev 4.2735397689328165

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}-(5-nitrothiazol-2-yl)pentanamide

SMILES c1c2c(n(n1)C(=O)C)C(C3=CCC4C(C3(C2)C)CCC5(C4CCC5C(C)CCC(=O)Nc6ncc(s6)[N+](=O)[O-])C)(C)C

Canonical_SMILES O=C(Nc1ncc(s1)[N](=O)O)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/C32H43N5O4S/c1-18(7-12-26(39)35-29-33-17-27(42-29)37(40)41)22-9-10-23-21-8-11-25-30(3,4)28-20(16-34-36(28)19(2)38)15-32(25,6)24(21)13-14-31(22,23)5/h11,16-18,21-24H,7-10,12-15H2,1-6H3,(H,33,35,39)/f/h35H

InChI_3D 1S/C32H44N5O4S/c1-18(7-12-26(39)35-29-33-17-27(42-29)37(40)41)22-9-10-23-21-8-11-25-30(3,4)28-20(16-34-36(28)19(2)38)15-32(25,6)24(21)13-14-31(22,23)5/h11,16-18,21-24H,7-10,12-15H2,1-6H3,(H,40,41)(H,33,35,39)/t18-,21+,22-,23+,24+,31-,32-/m1/s1

AuxInfo 1/1/N:29,24,25,26,28,27,31,12,15,13,7,30,14,16,11,1,2,32,9,3,17,20,19,18,8,10,5,4,6,21,23,22,33,34,36,35,37,39,40,38,41,42/E:(3,4)(40,41)/F:m/E:m/CRV:37.5/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d3;d2;;;d7;;;s3;s7;;;s13;s14;s12;s14s17;s13s17;s15;s4s8;s8s11s18;s16s19s20;s9;s21;s21;s22;s23;;s10;s30;s20s29s31;s2d6;d1;s4s9s34;s6s10;s5;s37;d9;d10;d37;s5s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s36;/rC:-7.84,-1.5052,0;-6.9418,5.5884,0;-6.0928,-1.5052,0;-6.0928,-2.5163,0;-6.1764,6.2319,0;-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;-6.5634,4.6613,0;-7.84,-2.5163,0;-6.9636,-3.0247,0;-4.9198,3.9678,0;-6.25,7.2292,0;-7.1505,7.664,0;-6.0944,-5.2735,0;-3.5955,5.0841,0;-5.4232,7.7916,0;-5.3244,5.7078,0;-8.1936,-1.1516,0;-7.4273,5.7083,0;-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 CHEMBL5195488_t0;CHEMBL5195488_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195488_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195488_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195488_t0.sdf

Formula	C₃₂H₄₃N₅O₄S
MW	593.78
InChIKey	OSROBIJVCIDZOF-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	91
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.99
logP	7.6793
PSA	154.78
MR	166.777
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.03223
PM7_Total_Energy_ev	-6796.78109
PM7_Electronic_Energy_ev	-69971.68319
PM7_Dipole_Debye	6.29834
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.4
PM7_LUMO_Energy_ev	-1.913
PM7_COSMO_Area_square_ang	566.41
PM7_COSMO_Volue_cubic_ang	716.49
PM7_Electron_Affinity_ev	1.913
PM7_Ionization_Energy_ev	9.4
PM7_Energy_Gap_ev	7.487
PM7_Global_Hardness_ev	3.7435
PM7_Global_Softness_ev	0.2671296914652064
PM7_Chemical_Potential_ev	-5.6565
PM7_Electronigativity_ev	5.6565
PM7_Back_Donation_Energy_ev	-0.935875
PM7_Electrophilicity_ev	4.2735397689328165
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}-(5-nitrothiazol-2-yl)pentanamide
SMILES	c1c2c(n(n1)C(=O)C)C(C3=CCC4C(C3(C2)C)CCC5(C4CCC5C(C)CCC(=O)Nc6ncc(s6)[N+](=O)[O-])C)(C)C
Canonical_SMILES	O=C(Nc1ncc(s1)[N](=O)O)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/C32H43N5O4S/c1-18(7-12-26(39)35-29-33-17-27(42-29)37(40)41)22-9-10-23-21-8-11-25-30(3,4)28-20(16-34-36(28)19(2)38)15-32(25,6)24(21)13-14-31(22,23)5/h11,16-18,21-24H,7-10,12-15H2,1-6H3,(H,33,35,39)/f/h35H
InChI_3D	1S/C32H44N5O4S/c1-18(7-12-26(39)35-29-33-17-27(42-29)37(40)41)22-9-10-23-21-8-11-25-30(3,4)28-20(16-34-36(28)19(2)38)15-32(25,6)24(21)13-14-31(22,23)5/h11,16-18,21-24H,7-10,12-15H2,1-6H3,(H,40,41)(H,33,35,39)/t18-,21+,22-,23+,24+,31-,32-/m1/s1
AuxInfo	1/1/N:29,24,25,26,28,27,31,12,15,13,7,30,14,16,11,1,2,32,9,3,17,20,19,18,8,10,5,4,6,21,23,22,33,34,36,35,37,39,40,38,41,42/E:(3,4)(40,41)/F:m/E:m/CRV:37.5/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d3;d2;;;d7;;;s3;s7;;;s13;s14;s12;s14s17;s13s17;s15;s4s8;s8s11s18;s16s19s20;s9;s21;s21;s22;s23;;s10;s30;s20s29s31;s2d6;d1;s4s9s34;s6s10;s5;s37;d9;d10;d37;s5s6;s1;s2;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s36;/rC:-7.84,-1.5052,0;-6.9418,5.5884,0;-6.0928,-1.5052,0;-6.0928,-2.5163,0;-6.1764,6.2319,0;-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;-6.5634,4.6613,0;-7.84,-2.5163,0;-6.9636,-3.0247,0;-4.9198,3.9678,0;-6.25,7.2292,0;-7.1505,7.664,0;-6.0944,-5.2735,0;-3.5955,5.0841,0;-5.4232,7.7916,0;-5.3244,5.7078,0;-8.1936,-1.1516,0;-7.4273,5.7083,0;-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	CHEMBL5195488_t0;CHEMBL5195488_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195488_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195488_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195488_t0.sdf