CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188933 (2530944)

Formula C₃₇H₄₈N₄O₂S

MW 612.87

InChIKey JSFOHXXXAMNJBS-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 44

Number_Rings 7

Number_Bonds 98

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 8.11

logP 8.8181

PSA 105.12

MR 182.007

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.43527

PM7_Total_Energy_ev -6705.00068

PM7_Electronic_Energy_ev -73180.36814

PM7_Dipole_Debye 4.36801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.848

PM7_LUMO_Energy_ev -1.039

PM7_COSMO_Area_square_ang 602.21

PM7_COSMO_Volue_cubic_ang 767.96

PM7_Electron_Affinity_ev 1.039

PM7_Ionization_Energy_ev 8.848

PM7_Energy_Gap_ev 7.809

PM7_Global_Hardness_ev 3.9045

PM7_Global_Softness_ev 0.25611473940325263

PM7_Chemical_Potential_ev -4.9435

PM7_Electronigativity_ev 4.9435

PM7_Back_Donation_Energy_ev -0.976125

PM7_Electrophilicity_ev 3.1294906197976693

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}-(4-methyl-1,3-benzothiazol-2-yl)pentanamide

SMILES c1cc(c2c(c1)sc(n2)NC(=O)CCC(C3CCC4C3(CCC5C4CC=C6C5(Cc7cnn(c7C6(C)C)C(=O)C)C)C)C)C

Canonical_SMILES O=C(Nc1sc2c(n1)c(C)ccc2)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/C37H48N4O2S/c1-21(11-16-31(43)39-34-40-32-22(2)9-8-10-29(32)44-34)26-13-14-27-25-12-15-30-35(4,5)33-24(20-38-41(33)23(3)42)19-37(30,7)28(25)17-18-36(26,27)6/h8-10,15,20-21,25-28H,11-14,16-19H2,1-7H3,(H,39,40,43)/f/h39H

InChI_3D 1S/C37H48N4O2S/c1-21(11-16-31(43)39-34-40-32-22(2)9-8-10-29(32)44-34)26-13-14-27-25-12-15-30-35(4,5)33-24(20-38-41(33)23(3)42)19-37(30,7)28(25)17-18-36(26,27)6/h8-10,15,20-21,25-28H,11-14,16-19H2,1-7H3,(H,39,40,43)/t21-,25+,26-,27+,28+,36-,37-/m1/s1

AuxInfo 1/1/N:34,28,29,30,31,33,32,1,2,3,36,16,19,17,11,35,18,20,15,4,37,6,13,5,21,24,23,22,8,12,14,7,9,10,25,27,26,38,41,39,40,42,43,44/E:(4,5)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2;d6;d3s7;d5;;;d11;;;s5;s11;;;s17;s18;s16;s18s21;s17s21;s19;s9s12;s12s15s22;s20s23s24;s6;s13;s25;s25;s26;s27;;s14;s35;s24s34s36;d4;s7d10;s9s13s38;s10s14;d13;d14;s8s10;s1;s2;s3;s4;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;s34;s35;s35;s36;s36;s37;s41;/rC:3.7177,7.1446,0;3.0695,7.9137,0;3.3813,6.1968,0;-7.84,-1.5052,0;-6.0928,-1.5052,0;2.085,7.735,0;1.7413,6.7959,0;2.3902,6.0259,0;-6.0928,-2.5163,0;.8807,5.4121,0;-3.489,-3.0152,0;-4.3557,-2.5163,0;-6.9612,-4.7747,0;.2919,3.7832,0;-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;1.4409,8.5,0;-7.8265,-5.2759,0;-4.1019,-4.3561,0;-5.8671,-3.7805,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-2.6464,2.6144,0;-.4727,3.1387,0;-1.2373,2.4943,0;-2.002,1.8498,0;-7.84,-2.5163,0;.8083,6.4167,0;-6.9636,-3.0247,0;.1161,4.7677,0;-6.0944,-5.2735,0;1.2323,3.4433,0;1.8583,5.1708,0;4.2096,7.234,0;3.2388,8.3842,0;3.7035,5.8145,0;-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;1.0584,8.178,0;1.8234,8.822,0;1.1189,8.8825,0;-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;-3.0287,2.2921,0;-2.9687,2.9967,0;-2.2641,2.9366,0;-.1505,2.7564,0;-.795,3.5211,0;-.9151,2.112,0;-1.5596,2.8766,0;-2.3843,1.5275,0;-.3542,4.9376,0;

Duplicates CHEMBL5188933

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188933.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188933.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188933.sdf

Formula	C₃₇H₄₈N₄O₂S
MW	612.87
InChIKey	JSFOHXXXAMNJBS-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	44
Number_Rings	7
Number_Bonds	98
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	8.11
logP	8.8181
PSA	105.12
MR	182.007
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.43527
PM7_Total_Energy_ev	-6705.00068
PM7_Electronic_Energy_ev	-73180.36814
PM7_Dipole_Debye	4.36801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.848
PM7_LUMO_Energy_ev	-1.039
PM7_COSMO_Area_square_ang	602.21
PM7_COSMO_Volue_cubic_ang	767.96
PM7_Electron_Affinity_ev	1.039
PM7_Ionization_Energy_ev	8.848
PM7_Energy_Gap_ev	7.809
PM7_Global_Hardness_ev	3.9045
PM7_Global_Softness_ev	0.25611473940325263
PM7_Chemical_Potential_ev	-4.9435
PM7_Electronigativity_ev	4.9435
PM7_Back_Donation_Energy_ev	-0.976125
PM7_Electrophilicity_ev	3.1294906197976693
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}-(4-methyl-1,3-benzothiazol-2-yl)pentanamide
SMILES	c1cc(c2c(c1)sc(n2)NC(=O)CCC(C3CCC4C3(CCC5C4CC=C6C5(Cc7cnn(c7C6(C)C)C(=O)C)C)C)C)C
Canonical_SMILES	O=C(Nc1sc2c(n1)c(C)ccc2)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/C37H48N4O2S/c1-21(11-16-31(43)39-34-40-32-22(2)9-8-10-29(32)44-34)26-13-14-27-25-12-15-30-35(4,5)33-24(20-38-41(33)23(3)42)19-37(30,7)28(25)17-18-36(26,27)6/h8-10,15,20-21,25-28H,11-14,16-19H2,1-7H3,(H,39,40,43)/f/h39H
InChI_3D	1S/C37H48N4O2S/c1-21(11-16-31(43)39-34-40-32-22(2)9-8-10-29(32)44-34)26-13-14-27-25-12-15-30-35(4,5)33-24(20-38-41(33)23(3)42)19-37(30,7)28(25)17-18-36(26,27)6/h8-10,15,20-21,25-28H,11-14,16-19H2,1-7H3,(H,39,40,43)/t21-,25+,26-,27+,28+,36-,37-/m1/s1
AuxInfo	1/1/N:34,28,29,30,31,33,32,1,2,3,36,16,19,17,11,35,18,20,15,4,37,6,13,5,21,24,23,22,8,12,14,7,9,10,25,27,26,38,41,39,40,42,43,44/E:(4,5)/F:m/E:m/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;s2;d6;d3s7;d5;;;d11;;;s5;s11;;;s17;s18;s16;s18s21;s17s21;s19;s9s12;s12s15s22;s20s23s24;s6;s13;s25;s25;s26;s27;;s14;s35;s24s34s36;d4;s7d10;s9s13s38;s10s14;d13;d14;s8s10;s1;s2;s3;s4;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;s34;s35;s35;s36;s36;s37;s41;/rC:3.7177,7.1446,0;3.0695,7.9137,0;3.3813,6.1968,0;-7.84,-1.5052,0;-6.0928,-1.5052,0;2.085,7.735,0;1.7413,6.7959,0;2.3902,6.0259,0;-6.0928,-2.5163,0;.8807,5.4121,0;-3.489,-3.0152,0;-4.3557,-2.5163,0;-6.9612,-4.7747,0;.2919,3.7832,0;-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;1.4409,8.5,0;-7.8265,-5.2759,0;-4.1019,-4.3561,0;-5.8671,-3.7805,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-2.6464,2.6144,0;-.4727,3.1387,0;-1.2373,2.4943,0;-2.002,1.8498,0;-7.84,-2.5163,0;.8083,6.4167,0;-6.9636,-3.0247,0;.1161,4.7677,0;-6.0944,-5.2735,0;1.2323,3.4433,0;1.8583,5.1708,0;4.2096,7.234,0;3.2388,8.3842,0;3.7035,5.8145,0;-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;1.0584,8.178,0;1.8234,8.822,0;1.1189,8.8825,0;-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;-3.0287,2.2921,0;-2.9687,2.9967,0;-2.2641,2.9366,0;-.1505,2.7564,0;-.795,3.5211,0;-.9151,2.112,0;-1.5596,2.8766,0;-2.3843,1.5275,0;-.3542,4.9376,0;
Duplicates	CHEMBL5188933
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188933.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188933.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188933.sdf