CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194591 (2537208)

Formula C₃₀H₄₅N₃O₂S

MW 511.76

InChIKey QIPWEWRMRHKRDP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5

logP 5.9799

PSA 83.56

MR 151.238

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.38758

PM7_Total_Energy_ev -5618.43818

PM7_Electronic_Energy_ev -59637.58863

PM7_Dipole_Debye 3.49803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.264

PM7_LUMO_Energy_ev -0.968

PM7_COSMO_Area_square_ang 502.97

PM7_COSMO_Volue_cubic_ang 649.73

PM7_Electron_Affinity_ev 0.968

PM7_Ionization_Energy_ev 9.264

PM7_Energy_Gap_ev 8.296

PM7_Global_Hardness_ev 4.148

PM7_Global_Softness_ev 0.24108003857280616

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -1.037

PM7_Electrophilicity_ev 3.1549488910318226

OPENEYE_Name (4~{R})-1-morpholino-4-[(1~{S},2~{R},13~{S},14~{S},17~{R},18~{R})-2,9,9,18-tetramethyl-5-thia-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),6,10-trien-17-yl]pentan-1-one

SMILES c12c(snn1)CC3(C(=CCC4C3CCC5(C4CCC5C(C)CCC(=O)N6CCOCC6)C)C2(C)C)C

Canonical_SMILES C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)Cc1snnc1C2(C)C)CCC(=O)N1CCOCC1

InChI 1/C30H45N3O2S/c1-19(6-11-26(34)33-14-16-35-17-15-33)21-8-9-22-20-7-10-25-28(2,3)27-24(36-32-31-27)18-30(25,5)23(20)12-13-29(21,22)4/h10,19-23H,6-9,11-18H2,1-5H3

InChI_3D 1S/C30H45N3O2S/c1-19(6-11-26(34)33-14-16-35-17-15-33)21-8-9-22-20-7-10-25-28(2,3)27-24(36-32-31-27)18-30(25,5)23(20)12-13-29(21,22)4/h10,19-23H,6-9,11-18H2,1-5H3/t19-,20+,21-,22+,23+,29-,30-/m1/s1

AuxInfo 1/0/N:27,23,24,26,25,29,7,10,8,3,28,9,11,12,13,14,15,6,30,16,19,18,17,2,4,5,1,20,22,21,31,32,33,34,35,36/E:(2,3)(14,15)(16,17)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s2;s3;;;s8;s9;;;s12;s13;s7;s9s16;s8s16;s10;s1s4;s4s6s17;s11s18s19;s20;s20;s21;s22;;s5;s28;s19s27s29;s1;d31;s5s12s13;d5;s14s15;s2s32;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;/rC:-6.0928,-2.5163,0;-6.0928,-1.5052,0;-3.489,-3.0152,0;-4.3557,-2.5163,0;-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;-5.257,3.0263,0;-5.5621,4.7343,0;-6.2466,2.8496,0;-6.5517,4.5575,0;-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;-4.5832,-3.7809,0;-6.3487,-4.3554,0;-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;-6.9636,-3.0247,0;-7.84,-2.5163,0;-4.9198,3.9678,0;-3.5955,5.0841,0;-6.8989,3.6143,0;-7.84,-1.5052,0;-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;-4.7643,2.9415,0;-5.2555,2.5263,0;-5.7337,5.2039,0;-5.1292,4.9844,0;-6.0736,2.3805,0;-6.678,2.5969,0;-7.0439,4.6452,0;-6.5518,5.0575,0;-3.0501,-1.7589,0;-3.0591,-.753,0;-2.1777,-.7572,0;-.552,.8941,0;-4.1997,-3.46,0;-4.9667,-4.1017,0;-4.2624,-4.1644,0;-5.9654,-4.6765,0;-6.732,-4.0343,0;-6.6698,-4.7386,0;-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;-1.5596,2.8766,0;-.855,2.8165,0;-.9151,2.112,0;-2.9086,3.7013,0;-3.6732,3.0568,0;-2.2641,2.9366,0;-3.0287,2.2921,0;-2.3843,1.5275,0;

Duplicates CHEMBL5194591

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194591.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194591.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194591.sdf

Formula	C₃₀H₄₅N₃O₂S
MW	511.76
InChIKey	QIPWEWRMRHKRDP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5
logP	5.9799
PSA	83.56
MR	151.238
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.38758
PM7_Total_Energy_ev	-5618.43818
PM7_Electronic_Energy_ev	-59637.58863
PM7_Dipole_Debye	3.49803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.264
PM7_LUMO_Energy_ev	-0.968
PM7_COSMO_Area_square_ang	502.97
PM7_COSMO_Volue_cubic_ang	649.73
PM7_Electron_Affinity_ev	0.968
PM7_Ionization_Energy_ev	9.264
PM7_Energy_Gap_ev	8.296
PM7_Global_Hardness_ev	4.148
PM7_Global_Softness_ev	0.24108003857280616
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-1.037
PM7_Electrophilicity_ev	3.1549488910318226
OPENEYE_Name	(4~{R})-1-morpholino-4-[(1~{S},2~{R},13~{S},14~{S},17~{R},18~{R})-2,9,9,18-tetramethyl-5-thia-6,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4(8),6,10-trien-17-yl]pentan-1-one
SMILES	c12c(snn1)CC3(C(=CCC4C3CCC5(C4CCC5C(C)CCC(=O)N6CCOCC6)C)C2(C)C)C
Canonical_SMILES	C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)Cc1snnc1C2(C)C)CCC(=O)N1CCOCC1
InChI	1/C30H45N3O2S/c1-19(6-11-26(34)33-14-16-35-17-15-33)21-8-9-22-20-7-10-25-28(2,3)27-24(36-32-31-27)18-30(25,5)23(20)12-13-29(21,22)4/h10,19-23H,6-9,11-18H2,1-5H3
InChI_3D	1S/C30H45N3O2S/c1-19(6-11-26(34)33-14-16-35-17-15-33)21-8-9-22-20-7-10-25-28(2,3)27-24(36-32-31-27)18-30(25,5)23(20)12-13-29(21,22)4/h10,19-23H,6-9,11-18H2,1-5H3/t19-,20+,21-,22+,23+,29-,30-/m1/s1
AuxInfo	1/0/N:27,23,24,26,25,29,7,10,8,3,28,9,11,12,13,14,15,6,30,16,19,18,17,2,4,5,1,20,22,21,31,32,33,34,35,36/E:(2,3)(14,15)(16,17)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s2;s3;;;s8;s9;;;s12;s13;s7;s9s16;s8s16;s10;s1s4;s4s6s17;s11s18s19;s20;s20;s21;s22;;s5;s28;s19s27s29;s1;d31;s5s12s13;d5;s14s15;s2s32;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;/rC:-6.0928,-2.5163,0;-6.0928,-1.5052,0;-3.489,-3.0152,0;-4.3557,-2.5163,0;-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;-5.257,3.0263,0;-5.5621,4.7343,0;-6.2466,2.8496,0;-6.5517,4.5575,0;-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;-4.5832,-3.7809,0;-6.3487,-4.3554,0;-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;-6.9636,-3.0247,0;-7.84,-2.5163,0;-4.9198,3.9678,0;-3.5955,5.0841,0;-6.8989,3.6143,0;-7.84,-1.5052,0;-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;-4.7643,2.9415,0;-5.2555,2.5263,0;-5.7337,5.2039,0;-5.1292,4.9844,0;-6.0736,2.3805,0;-6.678,2.5969,0;-7.0439,4.6452,0;-6.5518,5.0575,0;-3.0501,-1.7589,0;-3.0591,-.753,0;-2.1777,-.7572,0;-.552,.8941,0;-4.1997,-3.46,0;-4.9667,-4.1017,0;-4.2624,-4.1644,0;-5.9654,-4.6765,0;-6.732,-4.0343,0;-6.6698,-4.7386,0;-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;-1.5596,2.8766,0;-.855,2.8165,0;-.9151,2.112,0;-2.9086,3.7013,0;-3.6732,3.0568,0;-2.2641,2.9366,0;-3.0287,2.2921,0;-2.3843,1.5275,0;
Duplicates	CHEMBL5194591
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194591.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194591.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194591.sdf