CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190100 (2532275)

Formula C₃₃H₄₆N₄O₂S

MW 562.81

InChIKey JAXPSPJCIKSORN-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 91

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 6.55

logP 7.6649

PSA 105.12

MR 164.501

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.30026

PM7_Total_Energy_ev -6186.63219

PM7_Electronic_Energy_ev -65803.69787

PM7_Dipole_Debye 5.80297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.016

PM7_LUMO_Energy_ev -1.007

PM7_COSMO_Area_square_ang 557.34

PM7_COSMO_Volue_cubic_ang 704.64

PM7_Electron_Affinity_ev 1.007

PM7_Ionization_Energy_ev 9.016

PM7_Energy_Gap_ev 8.009

PM7_Global_Hardness_ev 4.0045

PM7_Global_Softness_ev 0.24971906605069297

PM7_Chemical_Potential_ev -5.0115

PM7_Electronigativity_ev 5.0115

PM7_Back_Donation_Energy_ev -1.001125

PM7_Electrophilicity_ev 3.1358636846048196

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-methylthiazol-2-yl)pentanamide

SMILES c1c2c(n(n1)C(=O)C)C(C3=CCC4C(C3(C2)C)CCC5(C4CCC5C(C)CCC(=O)Nc6ncc(s6)C)C)(C)C

Canonical_SMILES O=C(Nc1ncc(s1)C)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/C33H46N4O2S/c1-19(8-13-28(39)36-30-34-17-20(2)40-30)24-10-11-25-23-9-12-27-31(4,5)29-22(18-35-37(29)21(3)38)16-33(27,7)26(23)14-15-32(24,25)6/h12,17-19,23-26H,8-11,13-16H2,1-7H3,(H,34,36,39)/f/h36H

InChI_3D 1S/C33H46N4O2S/c1-19(8-13-28(39)36-30-34-17-20(2)40-30)24-10-11-25-23-9-12-27-31(4,5)29-22(18-35-37(29)21(3)38)16-33(27,7)26(23)14-15-32(24,25)6/h12,17-19,23-26H,8-11,13-16H2,1-7H3,(H,34,36,39)/t19-,23+,24-,25+,26+,32-,33-/m1/s1

AuxInfo 1/1/N:30,24,25,26,27,29,28,32,12,15,13,7,31,14,16,11,2,1,33,5,9,3,17,20,19,18,8,10,4,6,21,23,22,34,35,37,36,38,39,40/E:(4,5)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d3;d2;;;d7;;;s3;s7;;;s13;s14;s12;s14s17;s13s17;s15;s4s8;s8s11s18;s16s19s20;s5;s9;s21;s21;s22;s23;;s10;s31;s20s30s32;s2d6;d1;s4s9s35;s6s10;d9;d10;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;s30;s31;s31;s32;s32;s33;s37;/rC:-7.84,-1.5052,0;-5.6175,6.7047,0;-6.0928,-1.5052,0;-6.0928,-2.5163,0;-4.852,7.3482,0;-4.24,5.8487,0;-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;-4.9257,8.3455,0;-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;-5.2391,5.7776,0;-7.84,-2.5163,0;-6.9636,-3.0247,0;-3.5955,5.0841,0;-6.0944,-5.2735,0;-4.9198,3.9678,0;-4.0001,6.8241,0;-8.1936,-1.1516,0;-6.1029,6.8246,0;-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;-5.4243,8.3086,0;-4.427,8.3823,0;-4.9625,8.8441,0;-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;-3.1033,5.172,0;

Duplicates CHEMBL5190100

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190100.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190100.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190100.sdf

Formula	C₃₃H₄₆N₄O₂S
MW	562.81
InChIKey	JAXPSPJCIKSORN-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	91
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	6.55
logP	7.6649
PSA	105.12
MR	164.501
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.30026
PM7_Total_Energy_ev	-6186.63219
PM7_Electronic_Energy_ev	-65803.69787
PM7_Dipole_Debye	5.80297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.016
PM7_LUMO_Energy_ev	-1.007
PM7_COSMO_Area_square_ang	557.34
PM7_COSMO_Volue_cubic_ang	704.64
PM7_Electron_Affinity_ev	1.007
PM7_Ionization_Energy_ev	9.016
PM7_Energy_Gap_ev	8.009
PM7_Global_Hardness_ev	4.0045
PM7_Global_Softness_ev	0.24971906605069297
PM7_Chemical_Potential_ev	-5.0115
PM7_Electronigativity_ev	5.0115
PM7_Back_Donation_Energy_ev	-1.001125
PM7_Electrophilicity_ev	3.1358636846048196
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-methylthiazol-2-yl)pentanamide
SMILES	c1c2c(n(n1)C(=O)C)C(C3=CCC4C(C3(C2)C)CCC5(C4CCC5C(C)CCC(=O)Nc6ncc(s6)C)C)(C)C
Canonical_SMILES	O=C(Nc1ncc(s1)C)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/C33H46N4O2S/c1-19(8-13-28(39)36-30-34-17-20(2)40-30)24-10-11-25-23-9-12-27-31(4,5)29-22(18-35-37(29)21(3)38)16-33(27,7)26(23)14-15-32(24,25)6/h12,17-19,23-26H,8-11,13-16H2,1-7H3,(H,34,36,39)/f/h36H
InChI_3D	1S/C33H46N4O2S/c1-19(8-13-28(39)36-30-34-17-20(2)40-30)24-10-11-25-23-9-12-27-31(4,5)29-22(18-35-37(29)21(3)38)16-33(27,7)26(23)14-15-32(24,25)6/h12,17-19,23-26H,8-11,13-16H2,1-7H3,(H,34,36,39)/t19-,23+,24-,25+,26+,32-,33-/m1/s1
AuxInfo	1/1/N:30,24,25,26,27,29,28,32,12,15,13,7,31,14,16,11,2,1,33,5,9,3,17,20,19,18,8,10,4,6,21,23,22,34,35,37,36,38,39,40/E:(4,5)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d3;d2;;;d7;;;s3;s7;;;s13;s14;s12;s14s17;s13s17;s15;s4s8;s8s11s18;s16s19s20;s5;s9;s21;s21;s22;s23;;s10;s31;s20s30s32;s2d6;d1;s4s9s35;s6s10;d9;d10;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;s30;s31;s31;s32;s32;s33;s37;/rC:-7.84,-1.5052,0;-5.6175,6.7047,0;-6.0928,-1.5052,0;-6.0928,-2.5163,0;-4.852,7.3482,0;-4.24,5.8487,0;-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;-4.9257,8.3455,0;-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;-5.2391,5.7776,0;-7.84,-2.5163,0;-6.9636,-3.0247,0;-3.5955,5.0841,0;-6.0944,-5.2735,0;-4.9198,3.9678,0;-4.0001,6.8241,0;-8.1936,-1.1516,0;-6.1029,6.8246,0;-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;-5.4243,8.3086,0;-4.427,8.3823,0;-4.9625,8.8441,0;-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;-3.1033,5.172,0;
Duplicates	CHEMBL5190100
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190100.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190100.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190100.sdf