CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102048_p0 (2213)

Formula C₂₅H₂₇N₃O₃

MW 417.51

InChIKey CRXTYILZRAAGBT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 3.2247

PSA 65.64

MR 123.419

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.62419

PM7_Total_Energy_ev -4877.18979

PM7_Electronic_Energy_ev -42112.13604

PM7_Dipole_Debye 9.36538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.781

PM7_LUMO_Energy_ev -0.604

PM7_COSMO_Area_square_ang 439.17

PM7_COSMO_Volue_cubic_ang 511.69

PM7_Electron_Affinity_ev 0.604

PM7_Ionization_Energy_ev 8.781

PM7_Energy_Gap_ev 8.177

PM7_Global_Hardness_ev 4.0885

PM7_Global_Softness_ev 0.24458847988259752

PM7_Chemical_Potential_ev -4.6925

PM7_Electronigativity_ev 4.6925

PM7_Back_Donation_Energy_ev -1.022125

PM7_Electrophilicity_ev 2.692864895438425

OPENEYE_Name (1~{R},12~{S})-3-[(dimethylamino)methyl]-10-[(~{E})-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.0^{1,12}.0^{2,6}]trideca-2(6),3,8-trien-7-one

SMILES c1cc(ccc1C=CC(=O)N2C3=CC(=O)c4c(c(c([nH]4)C)CN(C)C)C35CC5C2)OC

Canonical_SMILES COc1ccc(cc1)/C=C/C(=O)N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(CN(C)C)c([nH]1)C)C2

InChI 1/C25H27N3O3/c1-15-19(14-27(2)3)23-24(26-15)20(29)11-21-25(23)12-17(25)13-28(21)22(30)10-7-16-5-8-18(31-4)9-6-16/h5-11,17,26H,12-14H2,1-4H3

InChI_3D 1S/C25H27N3O3/c1-15-19(14-27(2)3)23-24(26-15)20(29)11-21-25(23)12-17(25)13-28(21)22(30)10-7-16-5-8-18(31-4)9-6-16/h5-11,17,26H,12-14H2,1-4H3/b10-7+/t17-,25+/m1/s1

AuxInfo 1/0/N:21,22,23,24,1,2,14,3,4,15,11,17,18,25,10,5,19,8,7,12,13,16,6,9,20,26,28,27,29,30,31/E:(2,3)(5,6)(8,9)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;s3d4;d6;d7;;s9s11;d11;s5;w14;s15;;;s17s18;s6s13s17s19;s10;;;;s7;s9s10;s13s16s18;s22s23s25;d12;d16;s8s24;s1;s2;s3;s4;s11;s14;s15;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;/rC:5.893,4.9793,0;4.1979,4.6093,0;5.6786,5.9614,0;3.9835,5.5914,0;5.1515,4.3083,0;1.5962,.3381,0;.9208,-.4105,0;4.7228,6.2724,0;1.0926,1.2117,0;;2.6119,2.0879,0;1.6009,2.0879,0;3.1146,1.2117,0;5.3648,3.3313,0;4.6253,2.6581,0;4.8386,1.6811,0;2.3171,-.6213,0;4.2098,.0088,0;3.2935,-.4051,0;2.6181,.3323,0;-.8664,-.4994,0;2.4414,-3.4106,0;.7469,-3.7694,0;5.249,7.9226,0;1.2834,-2.1225,0;.1063,1.0028,0;4.0991,1.0079,0;1.4906,-3.1008,0;1.1018,2.9544,0;5.7913,1.3773,0;4.5095,7.2494,0;6.3691,4.8267,0;3.8286,4.2722,0;6.0493,6.2969,0;3.5067,5.7419,0;2.8625,2.5206,0;5.8411,3.1794,0;4.1489,2.81,0;2.3388,-1.1208,0;1.8214,-.5559,0;4.6983,.1155,0;4.3669,-.4659,0;3.4513,-.8795,0;-.6167,-.9326,0;-1.2996,-.7491,0;-1.1161,-.0662,0;2.5962,-2.9351,0;2.2865,-3.886,0;2.9168,-3.5654,0;1.0812,-4.1412,0;.4126,-3.3976,0;.3751,-4.1037,0;5.5856,7.5529,0;4.9124,8.2923,0;5.6187,8.2592,0;.7942,-2.2261,0;1.7725,-2.0189,0;-.265,1.3377,0;

Duplicates CHEMBL102048_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102048_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102048_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102048_p0.sdf

Formula	C₂₅H₂₇N₃O₃
MW	417.51
InChIKey	CRXTYILZRAAGBT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	3.2247
PSA	65.64
MR	123.419
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.62419
PM7_Total_Energy_ev	-4877.18979
PM7_Electronic_Energy_ev	-42112.13604
PM7_Dipole_Debye	9.36538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.781
PM7_LUMO_Energy_ev	-0.604
PM7_COSMO_Area_square_ang	439.17
PM7_COSMO_Volue_cubic_ang	511.69
PM7_Electron_Affinity_ev	0.604
PM7_Ionization_Energy_ev	8.781
PM7_Energy_Gap_ev	8.177
PM7_Global_Hardness_ev	4.0885
PM7_Global_Softness_ev	0.24458847988259752
PM7_Chemical_Potential_ev	-4.6925
PM7_Electronigativity_ev	4.6925
PM7_Back_Donation_Energy_ev	-1.022125
PM7_Electrophilicity_ev	2.692864895438425
OPENEYE_Name	(1~{R},12~{S})-3-[(dimethylamino)methyl]-10-[(~{E})-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-5,10-diazatetracyclo[7.4.0.0^{1,12}.0^{2,6}]trideca-2(6),3,8-trien-7-one
SMILES	c1cc(ccc1C=CC(=O)N2C3=CC(=O)c4c(c(c([nH]4)C)CN(C)C)C35CC5C2)OC
Canonical_SMILES	COc1ccc(cc1)/C=C/C(=O)N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(CN(C)C)c([nH]1)C)C2
InChI	1/C25H27N3O3/c1-15-19(14-27(2)3)23-24(26-15)20(29)11-21-25(23)12-17(25)13-28(21)22(30)10-7-16-5-8-18(31-4)9-6-16/h5-11,17,26H,12-14H2,1-4H3
InChI_3D	1S/C25H27N3O3/c1-15-19(14-27(2)3)23-24(26-15)20(29)11-21-25(23)12-17(25)13-28(21)22(30)10-7-16-5-8-18(31-4)9-6-16/h5-11,17,26H,12-14H2,1-4H3/b10-7+/t17-,25+/m1/s1
AuxInfo	1/0/N:21,22,23,24,1,2,14,3,4,15,11,17,18,25,10,5,19,8,7,12,13,16,6,9,20,26,28,27,29,30,31/E:(2,3)(5,6)(8,9)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;s6;s3d4;d6;d7;;s9s11;d11;s5;w14;s15;;;s17s18;s6s13s17s19;s10;;;;s7;s9s10;s13s16s18;s22s23s25;d12;d16;s8s24;s1;s2;s3;s4;s11;s14;s15;s17;s17;s18;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;/rC:5.893,4.9793,0;4.1979,4.6093,0;5.6786,5.9614,0;3.9835,5.5914,0;5.1515,4.3083,0;1.5962,.3381,0;.9208,-.4105,0;4.7228,6.2724,0;1.0926,1.2117,0;;2.6119,2.0879,0;1.6009,2.0879,0;3.1146,1.2117,0;5.3648,3.3313,0;4.6253,2.6581,0;4.8386,1.6811,0;2.3171,-.6213,0;4.2098,.0088,0;3.2935,-.4051,0;2.6181,.3323,0;-.8664,-.4994,0;2.4414,-3.4106,0;.7469,-3.7694,0;5.249,7.9226,0;1.2834,-2.1225,0;.1063,1.0028,0;4.0991,1.0079,0;1.4906,-3.1008,0;1.1018,2.9544,0;5.7913,1.3773,0;4.5095,7.2494,0;6.3691,4.8267,0;3.8286,4.2722,0;6.0493,6.2969,0;3.5067,5.7419,0;2.8625,2.5206,0;5.8411,3.1794,0;4.1489,2.81,0;2.3388,-1.1208,0;1.8214,-.5559,0;4.6983,.1155,0;4.3669,-.4659,0;3.4513,-.8795,0;-.6167,-.9326,0;-1.2996,-.7491,0;-1.1161,-.0662,0;2.5962,-2.9351,0;2.2865,-3.886,0;2.9168,-3.5654,0;1.0812,-4.1412,0;.4126,-3.3976,0;.3751,-4.1037,0;5.5856,7.5529,0;4.9124,8.2923,0;5.6187,8.2592,0;.7942,-2.2261,0;1.7725,-2.0189,0;-.265,1.3377,0;
Duplicates	CHEMBL102048_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102048_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102048_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102048_p0.sdf