CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196572_p7 (2539376)

Formula C₃₈H₄₃ClN₉O₄S

MW 757.33

InChIKey AEADOWZPCMXEHP-UGBPOWLVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 96

Number_Heavy_Atoms 53

Number_Rings 7

Number_Bonds 102

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 13

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 3.62

logP 4.7801

PSA 165.78

MR 224.119

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.98765

PM7_Total_Energy_ev -8541.42784

PM7_Electronic_Energy_ev -105700.69559

PM7_Dipole_Debye 22.66386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.02

PM7_LUMO_Energy_ev -3.915

PM7_COSMO_Area_square_ang 660.2

PM7_COSMO_Volue_cubic_ang 882.57

PM7_Electron_Affinity_ev 3.915

PM7_Ionization_Energy_ev 11.02

PM7_Energy_Gap_ev 7.105

PM7_Global_Hardness_ev 3.5525

PM7_Global_Softness_ev 0.28149190710767064

PM7_Chemical_Potential_ev -7.4675

PM7_Electronigativity_ev 7.4675

PM7_Back_Donation_Energy_ev -0.888125

PM7_Electrophilicity_ev 7.848494897959184

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-ium-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)N5CC[NH+](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(CC[N@@H+]1CCN(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)/p+1/fC38H43ClN9O4S/h41,45H/q+1

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)/p+1/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:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+NOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s46;/rC:-3.2111,.2728,0;-2.1358,1.6343,0;6.3988,9.5767,0;6.9305,10.4237,0;-4,.8958,0;-2.9247,2.2573,0;7.8657,8.65,0;-2.2831,.6452,0;-1.1263,-1.4261,0;6.8613,8.6901,0;7.9349,10.3837,0;-2.0725,-1.7898,0;8.4076,9.4966,0;-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;11.4101,9.3765,0;9.8755,8.5676,0;5.9244,7.212,0;1.5101,2.2524,0;10.9414,10.2657,0;9.9421,10.3014,0;2.6771,3.5305,0;3.1994,1.8762,0;3.6355,3.8331,0;4.1578,2.1788,0;.9159,-.4326,0;8.8652,11.8659,0;-2.9114,-1.2455,0;-2.7958,-3.4321,0;.7186,-3.997,0;7.3874,6.2847,0;1.294,1.2761,0;5.3175,4.6368,0;5.8529,5.4814,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;10.8794,8.5231,0;9.4068,9.4567,0;2.4637,2.5535,0;4.3806,3.1587,0;6.3882,6.3261,0;12.4095,9.3409,0;9.3401,7.723,0;4.9253,7.2533,0;.7726,2.9278,0;-1.0396,-3.064,0;-4.6456,2.511,0;-3.2826,-.2221,0;-1.671,1.8185,0;5.8992,9.5967,0;6.6973,10.866,0;-4.464,.7095,0;-2.8511,2.7519,0;8.0969,8.2067,0;10.8727,10.7609,0;11.4174,10.4189,0;9.4793,10.4908,0;10.0473,10.7902,0;2.1775,3.5512,0;2.6112,4.0261,0;3.43,1.4325,0;2.8022,1.5724,0;3.4036,4.276,0;4.0309,4.1391,0;4.6573,2.1552,0;4.2223,1.6829,0;1.4159,-.4298,0;8.4417,12.1317,0;9.2887,11.6,0;9.131,12.2893,0;-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;7.408,6.7843,0;7.3667,5.7852,0;7.8869,6.2641,0;1.7822,1.168,0;.8058,1.3841,0;5.7398,4.3691,0;4.8952,4.9045,0;5.4305,5.7491,0;6.2752,5.2138,0;11.1126,8.0808,0;4.8423,2.9667,0;

Duplicates CHEMBL5196572_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196572_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196572_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196572_p7.sdf

Formula	C₃₈H₄₃ClN₉O₄S
MW	757.33
InChIKey	AEADOWZPCMXEHP-UGBPOWLVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	96
Number_Heavy_Atoms	53
Number_Rings	7
Number_Bonds	102
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	13
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	3.62
logP	4.7801
PSA	165.78
MR	224.119
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.98765
PM7_Total_Energy_ev	-8541.42784
PM7_Electronic_Energy_ev	-105700.69559
PM7_Dipole_Debye	22.66386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.02
PM7_LUMO_Energy_ev	-3.915
PM7_COSMO_Area_square_ang	660.2
PM7_COSMO_Volue_cubic_ang	882.57
PM7_Electron_Affinity_ev	3.915
PM7_Ionization_Energy_ev	11.02
PM7_Energy_Gap_ev	7.105
PM7_Global_Hardness_ev	3.5525
PM7_Global_Softness_ev	0.28149190710767064
PM7_Chemical_Potential_ev	-7.4675
PM7_Electronigativity_ev	7.4675
PM7_Back_Donation_Energy_ev	-0.888125
PM7_Electrophilicity_ev	7.848494897959184
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-ium-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)N5CC[NH+](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(CC[N@@H+]1CCN(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)/p+1/fC38H43ClN9O4S/h41,45H/q+1
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)/p+1/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:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+NOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s46;/rC:-3.2111,.2728,0;-2.1358,1.6343,0;6.3988,9.5767,0;6.9305,10.4237,0;-4,.8958,0;-2.9247,2.2573,0;7.8657,8.65,0;-2.2831,.6452,0;-1.1263,-1.4261,0;6.8613,8.6901,0;7.9349,10.3837,0;-2.0725,-1.7898,0;8.4076,9.4966,0;-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;11.4101,9.3765,0;9.8755,8.5676,0;5.9244,7.212,0;1.5101,2.2524,0;10.9414,10.2657,0;9.9421,10.3014,0;2.6771,3.5305,0;3.1994,1.8762,0;3.6355,3.8331,0;4.1578,2.1788,0;.9159,-.4326,0;8.8652,11.8659,0;-2.9114,-1.2455,0;-2.7958,-3.4321,0;.7186,-3.997,0;7.3874,6.2847,0;1.294,1.2761,0;5.3175,4.6368,0;5.8529,5.4814,0;2.0965,-1.7773,0;2.0502,-2.7917,0;;.5121,-2.2129,0;10.8794,8.5231,0;9.4068,9.4567,0;2.4637,2.5535,0;4.3806,3.1587,0;6.3882,6.3261,0;12.4095,9.3409,0;9.3401,7.723,0;4.9253,7.2533,0;.7726,2.9278,0;-1.0396,-3.064,0;-4.6456,2.511,0;-3.2826,-.2221,0;-1.671,1.8185,0;5.8992,9.5967,0;6.6973,10.866,0;-4.464,.7095,0;-2.8511,2.7519,0;8.0969,8.2067,0;10.8727,10.7609,0;11.4174,10.4189,0;9.4793,10.4908,0;10.0473,10.7902,0;2.1775,3.5512,0;2.6112,4.0261,0;3.43,1.4325,0;2.8022,1.5724,0;3.4036,4.276,0;4.0309,4.1391,0;4.6573,2.1552,0;4.2223,1.6829,0;1.4159,-.4298,0;8.4417,12.1317,0;9.2887,11.6,0;9.131,12.2893,0;-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;7.408,6.7843,0;7.3667,5.7852,0;7.8869,6.2641,0;1.7822,1.168,0;.8058,1.3841,0;5.7398,4.3691,0;4.8952,4.9045,0;5.4305,5.7491,0;6.2752,5.2138,0;11.1126,8.0808,0;4.8423,2.9667,0;
Duplicates	CHEMBL5196572_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196572_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196572_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196572_p7.sdf