CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196572_p0 (2539375)

Formula C₃₈H₄₂ClN₉O₄S

MW 756.32

InChIKey AEADOWZPCMXEHP-KTSXDLBNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 53

Number_Rings 7

Number_Bonds 101

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 13

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.62

logP 4.5659

PSA 164.58

MR 223.156

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.76617

PM7_Total_Energy_ev -8534.29889

PM7_Electronic_Energy_ev -105420.25778

PM7_Dipole_Debye 11.26684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.129

PM7_LUMO_Energy_ev -1.372

PM7_COSMO_Area_square_ang 644.22

PM7_COSMO_Volue_cubic_ang 885.89

PM7_Electron_Affinity_ev 1.372

PM7_Ionization_Energy_ev 9.129

PM7_Energy_Gap_ev 7.757

PM7_Global_Hardness_ev 3.8785

PM7_Global_Softness_ev 0.25783163594173003

PM7_Chemical_Potential_ev -5.2505

PM7_Electronigativity_ev 5.2505

PM7_Back_Donation_Energy_ev -0.969625

PM7_Electrophilicity_ev 3.553919073095269

OPENEYE_Name ~{N}-[2-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]ethyl]-3-(2,4-dioxohexahydropyrimidin-1-yl)-~{N},4-dimethyl-benzamide

SMILES c1cc(ccc1C2=NC(c3nnc(n3-c4c2c(c(s4)C)C)C)CC(=O)N5CCN(CC5)CCN(C(=O)c6ccc(c(c6)N7C(=O)NC(=O)CC7)C)C)Cl

Canonical_SMILES O=C1CCN(C(=O)N1)c1cc(ccc1C)C(=O)N(CCN1CCN(CC1)C(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C)C

InChI 1/C38H42ClN9O4S/c1-22-6-7-27(20-30(22)47-13-12-31(49)41-38(47)52)36(51)44(5)14-15-45-16-18-46(19-17-45)32(50)21-29-35-43-42-25(4)48(35)37-33(23(2)24(3)53-37)34(40-29)26-8-10-28(39)11-9-26/h6-11,20,29H,12-19,21H2,1-5H3,(H,41,49,52)/f/h41H

InChI_3D 1S/C38H42ClN9O4S/c1-22-6-7-27(20-30(22)47-13-12-31(49)41-38(47)52)36(51)44(5)14-15-45-16-18-46(19-17-45)32(50)21-29-35-43-42-25(4)48(35)37-33(23(2)24(3)53-37)34(40-29)26-8-10-28(39)11-9-26/h6-11,20,29H,12-19,21H2,1-5H3,(H,41,49,52)/t29-/m0/s1

AuxInfo 1/1/N:31,32,33,34,35,4,3,1,2,5,6,24,25,38,37,28,29,26,27,7,36,11,12,15,18,8,10,14,30,13,20,23,9,19,17,22,16,21,53,41,43,40,39,47,46,45,44,42,48,51,50,49,52/E:(8,9)(10,11)(16,17)(18,19)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;;s3d7;s4;s9;s7d11;s5d6;d12;d9;;;s8s9;;;s10;;s20;s24;;;s26;s27;s17;s11;s12;s15;s18;;s23s30;;s37;d17;d18s39;d19s30;s16s17s18;s20s21;s13s21s25;s23s26s27;s28s29s37;s22s35s38;d20;d21;d22;d23;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s43;/rC:-3.2111,.2728,0;-2.1358,1.6343,0;9.3438,6.5412,0;10.2961,6.8465,0;-4,.8958,0;-2.9247,2.2573,0;9.8687,4.8874,0;-2.2831,.6452,0;-1.1263,-1.4261,0;9.1263,5.5652,0;11.0385,6.1687,0;-2.0725,-1.7898,0;10.8285,5.1858,0;-3.8608,1.8912,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;-.9097,-.4394,0;13.0475,3.1595,0;11.3526,3.5295,0;7.4575,5.0383,0;1.5101,2.2524,0;13.2619,4.1415,0;12.5206,4.8126,0;3.1994,1.8762,0;2.6771,3.5305,0;4.1578,2.1788,0;3.6355,3.8331,0;.9159,-.4326,0;12.7049,6.7029,0;-2.9114,-1.2455,0;-2.7958,-3.4321,0;.7186,-3.997,0;7.979,3.3866,0;1.294,1.2761,0;5.3342,3.4598,0;6.2878,3.7608,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;12.0918,2.8487,0;11.567,4.5115,0;2.4637,2.5535,0;4.3806,3.1587,0;7.2414,4.0619,0;13.7889,2.4884,0;10.399,3.2285,0;6.72,5.7136,0;.7726,2.9278,0;-1.0396,-3.064,0;-4.6456,2.511,0;-3.2826,-.2221,0;-1.671,1.8185,0;8.9746,6.8784,0;10.4027,7.335,0;-4.464,.7095,0;-2.8511,2.7519,0;9.7599,4.3994,0;13.5284,4.5645,0;13.7246,3.952,0;12.2887,5.2556,0;12.916,5.1187,0;2.8022,1.5724,0;3.43,1.4325,0;2.6112,4.0261,0;2.1775,3.5512,0;4.2223,1.6829,0;4.6573,2.1552,0;4.0309,4.1391,0;3.4036,4.276,0;1.4159,-.4298,0;12.8576,6.2268,0;12.5523,7.1791,0;13.1811,6.8556,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;-3.1107,-3.0437,0;-2.4809,-3.8205,0;-3.1842,-3.7469,0;1.1865,-4.1731,0;.2506,-3.8209,0;.5425,-4.465,0;8.3166,3.7554,0;7.6413,3.0178,0;8.3477,3.0489,0;1.7822,1.168,0;.8058,1.3841,0;5.4848,2.983,0;5.1837,3.9366,0;6.1373,4.2376,0;6.4384,3.284,0;11.9852,2.3602,0;

Duplicates CHEMBL5196572_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196572_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196572_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196572_p0.sdf

Formula	C₃₈H₄₂ClN₉O₄S
MW	756.32
InChIKey	AEADOWZPCMXEHP-KTSXDLBNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	53
Number_Rings	7
Number_Bonds	101
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	13
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.62
logP	4.5659
PSA	164.58
MR	223.156
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.76617
PM7_Total_Energy_ev	-8534.29889
PM7_Electronic_Energy_ev	-105420.25778
PM7_Dipole_Debye	11.26684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.129
PM7_LUMO_Energy_ev	-1.372
PM7_COSMO_Area_square_ang	644.22
PM7_COSMO_Volue_cubic_ang	885.89
PM7_Electron_Affinity_ev	1.372
PM7_Ionization_Energy_ev	9.129
PM7_Energy_Gap_ev	7.757
PM7_Global_Hardness_ev	3.8785
PM7_Global_Softness_ev	0.25783163594173003
PM7_Chemical_Potential_ev	-5.2505
PM7_Electronigativity_ev	5.2505
PM7_Back_Donation_Energy_ev	-0.969625
PM7_Electrophilicity_ev	3.553919073095269
OPENEYE_Name	~{N}-[2-[4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]piperazin-1-yl]ethyl]-3-(2,4-dioxohexahydropyrimidin-1-yl)-~{N},4-dimethyl-benzamide
SMILES	c1cc(ccc1C2=NC(c3nnc(n3-c4c2c(c(s4)C)C)C)CC(=O)N5CCN(CC5)CCN(C(=O)c6ccc(c(c6)N7C(=O)NC(=O)CC7)C)C)Cl
Canonical_SMILES	O=C1CCN(C(=O)N1)c1cc(ccc1C)C(=O)N(CCN1CCN(CC1)C(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C)C
InChI	1/C38H42ClN9O4S/c1-22-6-7-27(20-30(22)47-13-12-31(49)41-38(47)52)36(51)44(5)14-15-45-16-18-46(19-17-45)32(50)21-29-35-43-42-25(4)48(35)37-33(23(2)24(3)53-37)34(40-29)26-8-10-28(39)11-9-26/h6-11,20,29H,12-19,21H2,1-5H3,(H,41,49,52)/f/h41H
InChI_3D	1S/C38H42ClN9O4S/c1-22-6-7-27(20-30(22)47-13-12-31(49)41-38(47)52)36(51)44(5)14-15-45-16-18-46(19-17-45)32(50)21-29-35-43-42-25(4)48(35)37-33(23(2)24(3)53-37)34(40-29)26-8-10-28(39)11-9-26/h6-11,20,29H,12-19,21H2,1-5H3,(H,41,49,52)/t29-/m0/s1
AuxInfo	1/1/N:31,32,33,34,35,4,3,1,2,5,6,24,25,38,37,28,29,26,27,7,36,11,12,15,18,8,10,14,30,13,20,23,9,19,17,22,16,21,53,41,43,40,39,47,46,45,44,42,48,51,50,49,52/E:(8,9)(10,11)(16,17)(18,19)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;;s3d7;s4;s9;s7d11;s5d6;d12;d9;;;s8s9;;;s10;;s20;s24;;;s26;s27;s17;s11;s12;s15;s18;;s23s30;;s37;d17;d18s39;d19s30;s16s17s18;s20s21;s13s21s25;s23s26s27;s28s29s37;s22s35s38;d20;d21;d22;d23;s15s16;s14;s1;s2;s3;s4;s5;s6;s7;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s43;/rC:-3.2111,.2728,0;-2.1358,1.6343,0;9.3438,6.5412,0;10.2961,6.8465,0;-4,.8958,0;-2.9247,2.2573,0;9.8687,4.8874,0;-2.2831,.6452,0;-1.1263,-1.4261,0;9.1263,5.5652,0;11.0385,6.1687,0;-2.0725,-1.7898,0;10.8285,5.1858,0;-3.8608,1.8912,0;-2.019,-2.8023,0;-.4879,-2.2137,0;1.1461,-1.4195,0;1.0708,-3.0611,0;-.9097,-.4394,0;13.0475,3.1595,0;11.3526,3.5295,0;7.4575,5.0383,0;1.5101,2.2524,0;13.2619,4.1415,0;12.5206,4.8126,0;3.1994,1.8762,0;2.6771,3.5305,0;4.1578,2.1788,0;3.6355,3.8331,0;.9159,-.4326,0;12.7049,6.7029,0;-2.9114,-1.2455,0;-2.7958,-3.4321,0;.7186,-3.997,0;7.979,3.3866,0;1.294,1.2761,0;5.3342,3.4598,0;6.2878,3.7608,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;12.0918,2.8487,0;11.567,4.5115,0;2.4637,2.5535,0;4.3806,3.1587,0;7.2414,4.0619,0;13.7889,2.4884,0;10.399,3.2285,0;6.72,5.7136,0;.7726,2.9278,0;-1.0396,-3.064,0;-4.6456,2.511,0;-3.2826,-.2221,0;-1.671,1.8185,0;8.9746,6.8784,0;10.4027,7.335,0;-4.464,.7095,0;-2.8511,2.7519,0;9.7599,4.3994,0;13.5284,4.5645,0;13.7246,3.952,0;12.2887,5.2556,0;12.916,5.1187,0;2.8022,1.5724,0;3.43,1.4325,0;2.6112,4.0261,0;2.1775,3.5512,0;4.2223,1.6829,0;4.6573,2.1552,0;4.0309,4.1391,0;3.4036,4.276,0;1.4159,-.4298,0;12.8576,6.2268,0;12.5523,7.1791,0;13.1811,6.8556,0;-3.1835,-1.665,0;-2.6393,-.8261,0;-3.3309,-.9734,0;-3.1107,-3.0437,0;-2.4809,-3.8205,0;-3.1842,-3.7469,0;1.1865,-4.1731,0;.2506,-3.8209,0;.5425,-4.465,0;8.3166,3.7554,0;7.6413,3.0178,0;8.3477,3.0489,0;1.7822,1.168,0;.8058,1.3841,0;5.4848,2.983,0;5.1837,3.9366,0;6.1373,4.2376,0;6.4384,3.284,0;11.9852,2.3602,0;
Duplicates	CHEMBL5196572_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196572_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196572_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196572_p0.sdf