CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199121 (2542061)

Formula C₃₇H₅₃N₃O₃

MW 587.84

InChIKey IRHWUWWHIVLSMZ-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 101

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 7

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.71

logP 6.7889

PSA 79.17

MR 178.459

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.69927

PM7_Total_Energy_ev -6701.61804

PM7_Electronic_Energy_ev -83784.96117

PM7_Dipole_Debye 4.96518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.351

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 551.18

PM7_COSMO_Volue_cubic_ang 778

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 9.351

PM7_Energy_Gap_ev 8.514

PM7_Global_Hardness_ev 4.257

PM7_Global_Softness_ev 0.2349072116513977

PM7_Chemical_Potential_ev -5.094

PM7_Electronigativity_ev 5.094

PM7_Back_Donation_Energy_ev -1.06425

PM7_Electrophilicity_ev 3.047784355179704

OPENEYE_Name (4~{a}~{R},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},12~{a}~{R},14~{b}~{S})-~{N}-ethynyl-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-~{N}-[3-(3-methyldiazirin-3-yl)propyl]-5,10-dioxo-1,3,4,6,6~{a},7,8,8~{a},11,12,13,14~{b}-dodecahydropicene-4~{a}-carboxamide

SMILES C#CN(C(=O)C12C(=O)CC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C1CC(CC2)(C)C)C)CCCC6(N=N6)C

Canonical_SMILES C#CN(C(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1=O)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)(C)C)CCC[C@]1(C)N=N1

InChI 1/C37H53N3O3/c1-10-40(21-11-16-36(9)38-39-36)30(43)37-20-19-31(2,3)22-25(37)24-12-13-27-33(6)17-15-28(41)32(4,5)26(33)14-18-34(27,7)35(24,8)23-29(37)42/h1,12,25-27H,11,13-23H2,2-9H3

InChI_3D 1S/C37H53N3O3/c1-10-40(21-11-16-36(9)38-39-36)30(43)37-20-19-31(2,3)22-25(37)24-12-13-27-33(6)17-15-28(41)32(4,5)26(33)14-18-34(27,7)35(24,8)23-29(37)42/h1,12,25-27H,11,13-23H2,2-9H3/t25-,26-,27+,33-,34+,35+,37+/m0/s1

AuxInfo 1/0/N:1,32,33,28,29,30,31,27,34,2,36,3,8,12,10,35,11,14,15,13,37,16,9,4,17,19,18,6,5,7,25,22,23,24,20,26,21,38,39,40,42,41,43/E:(2,3)(4,5)(38,39)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;s3;s5;s6;s10;;;s12;s13;;s4s16;s8;s12;s4s9;s5s7s13s17;s6s19;s11s18s19;s14s18s20;s15s16;;s20;s22;s22;s23;s24;s25;s25;s26;s26;s35;s36;s26;s26d38;s2s7s37;d5;d6;d7;s1;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s27;s27;s27;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;s37;/rC:2.7023,-5.3629,0;1.7627,-5.0205,0;-.0554,-9.6889,0;-.2326,-8.6849,0;-.5969,-6.6934,0;-4.1143,-11.9823,0;.0569,-5.3206,0;-.8306,-10.3388,0;-1.3696,-7.3496,0;-3.1472,-12.3209,0;-2.3723,-11.6589,0;-3.7081,-9.3094,0;1.1275,-6.3982,0;-2.9296,-8.6445,0;2.0725,-6.7403,0;1.4771,-8.3762,0;.5375,-8.0337,0;-1.7803,-9.9949,0;-3.522,-10.3141,0;-1.1879,-8.345,0;.3601,-7.0442,0;-4.3029,-10.9772,0;-2.5562,-10.6549,0;-1.9616,-8.9958,0;2.2457,-7.7344,0;;-1.0102,-9.3291,0;-4.8094,-10.115,0;-5.9417,-11.5909,0;-2.738,-9.6716,0;-2.2673,-7.2727,0;3.1172,-9.252,0;3.8915,-7.1394,0;.9399,.3413,0;.3033,-1.7235,0;.4766,-2.7084,0;.6498,-3.6933,0;-1,0,0;-.5,.8682,0;.8231,-4.6781,0;-.7724,-5.7089,0;-4.8729,-12.6339,0;-.8827,-4.9783,0;3.1721,-5.534,0;.4145,-9.8599,0;-1.0802,-10.7721,0;-.4475,-10.6601,0;-1.6222,-6.9181,0;-1.8384,-7.5234,0;-3.3924,-12.7567,0;-2.761,-12.6385,0;-2.1188,-12.0899,0;-1.9037,-11.4844,0;-3.9619,-8.8786,0;-4.1765,-9.4844,0;1.3767,-5.9648,0;.7439,-6.0775,0;-2.6812,-8.2106,0;-3.3146,-8.3254,0;2.5725,-6.7406,0;2.1591,-6.2478,0;1.2266,-8.8089,0;1.8595,-8.6982,0;.9201,-7.7119,0;-1.6914,-10.487,0;-3.4313,-10.8058,0;-1.5022,-9.418,0;-.9213,-9.8211,0;-.5181,-9.2402,0;-4.3783,-9.8617,0;-5.2405,-10.3683,0;-5.0627,-9.6839,0;-6.1171,-11.1227,0;-5.7664,-12.0592,0;-6.41,-11.7663,0;-2.2463,-9.5807,0;-3.2297,-9.7625,0;-2.8289,-9.1799,0;-1.775,-7.1853,0;-2.7596,-7.36,0;-2.3547,-6.7804,0;2.6836,-9.5009,0;3.5508,-9.003,0;3.3662,-9.6855,0;4.0615,-7.6097,0;4.3617,-6.9695,0;3.7215,-6.6692,0;.7693,.8113,0;1.1106,-.1286,0;1.4099,.512,0;.7957,-1.6369,0;-.1892,-1.8102,0;-.0159,-2.795,0;.969,-2.6217,0;.1574,-3.7799,0;1.1423,-3.6066,0;

Duplicates CHEMBL5199121

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199121.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199121.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199121.sdf

Formula	C₃₇H₅₃N₃O₃
MW	587.84
InChIKey	IRHWUWWHIVLSMZ-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	101
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	7
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.71
logP	6.7889
PSA	79.17
MR	178.459
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.69927
PM7_Total_Energy_ev	-6701.61804
PM7_Electronic_Energy_ev	-83784.96117
PM7_Dipole_Debye	4.96518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.351
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	551.18
PM7_COSMO_Volue_cubic_ang	778
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	9.351
PM7_Energy_Gap_ev	8.514
PM7_Global_Hardness_ev	4.257
PM7_Global_Softness_ev	0.2349072116513977
PM7_Chemical_Potential_ev	-5.094
PM7_Electronigativity_ev	5.094
PM7_Back_Donation_Energy_ev	-1.06425
PM7_Electrophilicity_ev	3.047784355179704
OPENEYE_Name	(4~{a}~{R},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},12~{a}~{R},14~{b}~{S})-~{N}-ethynyl-2,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-~{N}-[3-(3-methyldiazirin-3-yl)propyl]-5,10-dioxo-1,3,4,6,6~{a},7,8,8~{a},11,12,13,14~{b}-dodecahydropicene-4~{a}-carboxamide
SMILES	C#CN(C(=O)C12C(=O)CC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C1CC(CC2)(C)C)C)CCCC6(N=N6)C
Canonical_SMILES	C#CN(C(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1=O)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)(C)C)CCC[C@]1(C)N=N1
InChI	1/C37H53N3O3/c1-10-40(21-11-16-36(9)38-39-36)30(43)37-20-19-31(2,3)22-25(37)24-12-13-27-33(6)17-15-28(41)32(4,5)26(33)14-18-34(27,7)35(24,8)23-29(37)42/h1,12,25-27H,11,13-23H2,2-9H3
InChI_3D	1S/C37H53N3O3/c1-10-40(21-11-16-36(9)38-39-36)30(43)37-20-19-31(2,3)22-25(37)24-12-13-27-33(6)17-15-28(41)32(4,5)26(33)14-18-34(27,7)35(24,8)23-29(37)42/h1,12,25-27H,11,13-23H2,2-9H3/t25-,26-,27+,33-,34+,35+,37+/m0/s1
AuxInfo	1/0/N:1,32,33,28,29,30,31,27,34,2,36,3,8,12,10,35,11,14,15,13,37,16,9,4,17,19,18,6,5,7,25,22,23,24,20,26,21,38,39,40,42,41,43/E:(2,3)(4,5)(38,39)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;s3;s5;s6;s10;;;s12;s13;;s4s16;s8;s12;s4s9;s5s7s13s17;s6s19;s11s18s19;s14s18s20;s15s16;;s20;s22;s22;s23;s24;s25;s25;s26;s26;s35;s36;s26;s26d38;s2s7s37;d5;d6;d7;s1;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s27;s27;s27;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;s37;/rC:2.7023,-5.3629,0;1.7627,-5.0205,0;-.0554,-9.6889,0;-.2326,-8.6849,0;-.5969,-6.6934,0;-4.1143,-11.9823,0;.0569,-5.3206,0;-.8306,-10.3388,0;-1.3696,-7.3496,0;-3.1472,-12.3209,0;-2.3723,-11.6589,0;-3.7081,-9.3094,0;1.1275,-6.3982,0;-2.9296,-8.6445,0;2.0725,-6.7403,0;1.4771,-8.3762,0;.5375,-8.0337,0;-1.7803,-9.9949,0;-3.522,-10.3141,0;-1.1879,-8.345,0;.3601,-7.0442,0;-4.3029,-10.9772,0;-2.5562,-10.6549,0;-1.9616,-8.9958,0;2.2457,-7.7344,0;;-1.0102,-9.3291,0;-4.8094,-10.115,0;-5.9417,-11.5909,0;-2.738,-9.6716,0;-2.2673,-7.2727,0;3.1172,-9.252,0;3.8915,-7.1394,0;.9399,.3413,0;.3033,-1.7235,0;.4766,-2.7084,0;.6498,-3.6933,0;-1,0,0;-.5,.8682,0;.8231,-4.6781,0;-.7724,-5.7089,0;-4.8729,-12.6339,0;-.8827,-4.9783,0;3.1721,-5.534,0;.4145,-9.8599,0;-1.0802,-10.7721,0;-.4475,-10.6601,0;-1.6222,-6.9181,0;-1.8384,-7.5234,0;-3.3924,-12.7567,0;-2.761,-12.6385,0;-2.1188,-12.0899,0;-1.9037,-11.4844,0;-3.9619,-8.8786,0;-4.1765,-9.4844,0;1.3767,-5.9648,0;.7439,-6.0775,0;-2.6812,-8.2106,0;-3.3146,-8.3254,0;2.5725,-6.7406,0;2.1591,-6.2478,0;1.2266,-8.8089,0;1.8595,-8.6982,0;.9201,-7.7119,0;-1.6914,-10.487,0;-3.4313,-10.8058,0;-1.5022,-9.418,0;-.9213,-9.8211,0;-.5181,-9.2402,0;-4.3783,-9.8617,0;-5.2405,-10.3683,0;-5.0627,-9.6839,0;-6.1171,-11.1227,0;-5.7664,-12.0592,0;-6.41,-11.7663,0;-2.2463,-9.5807,0;-3.2297,-9.7625,0;-2.8289,-9.1799,0;-1.775,-7.1853,0;-2.7596,-7.36,0;-2.3547,-6.7804,0;2.6836,-9.5009,0;3.5508,-9.003,0;3.3662,-9.6855,0;4.0615,-7.6097,0;4.3617,-6.9695,0;3.7215,-6.6692,0;.7693,.8113,0;1.1106,-.1286,0;1.4099,.512,0;.7957,-1.6369,0;-.1892,-1.8102,0;-.0159,-2.795,0;.969,-2.6217,0;.1574,-3.7799,0;1.1423,-3.6066,0;
Duplicates	CHEMBL5199121
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199121.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199121.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199121.sdf