CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102048_p7 (2214)

Formula C₂₅H₂₈N₃O₃

MW 418.51

InChIKey CRXTYILZRAAGBT-WJVLXHAANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 1.8076

PSA 66.84

MR 124.677

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.71107

PM7_Total_Energy_ev -4884.49242

PM7_Electronic_Energy_ev -42555.53598

PM7_Dipole_Debye 24.16189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.639

PM7_LUMO_Energy_ev -3.864

PM7_COSMO_Area_square_ang 442.57

PM7_COSMO_Volue_cubic_ang 515.16

PM7_Electron_Affinity_ev 3.864

PM7_Ionization_Energy_ev 10.639

PM7_Energy_Gap_ev 6.775

PM7_Global_Hardness_ev 3.3875

PM7_Global_Softness_ev 0.2952029520295203

PM7_Chemical_Potential_ev -7.2515

PM7_Electronigativity_ev 7.2515

PM7_Back_Donation_Energy_ev -0.846875

PM7_Electrophilicity_ev 7.761513247232473

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

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

Canonical_SMILES COc1ccc(cc1)/C=C/C(=O)N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(C[NH+](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/p+1/fC25H28N3O3/h27H/q+1

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/p+1/b10-7+/t17-,25+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;.5123,-3.308,0;1.6977,-4.0791,0;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;.6159,-3.7972,0;.4087,-2.8189,0;.0231,-3.4116,0;1.2086,-4.1827,0;1.8013,-4.5683,0;2.1869,-3.9755,0;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;1.9797,-2.9972,0;

Duplicates CHEMBL102048_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102048_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102048_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102048_p7.sdf

Formula	C₂₅H₂₈N₃O₃
MW	418.51
InChIKey	CRXTYILZRAAGBT-WJVLXHAANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	1.8076
PSA	66.84
MR	124.677
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.71107
PM7_Total_Energy_ev	-4884.49242
PM7_Electronic_Energy_ev	-42555.53598
PM7_Dipole_Debye	24.16189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.639
PM7_LUMO_Energy_ev	-3.864
PM7_COSMO_Area_square_ang	442.57
PM7_COSMO_Volue_cubic_ang	515.16
PM7_Electron_Affinity_ev	3.864
PM7_Ionization_Energy_ev	10.639
PM7_Energy_Gap_ev	6.775
PM7_Global_Hardness_ev	3.3875
PM7_Global_Softness_ev	0.2952029520295203
PM7_Chemical_Potential_ev	-7.2515
PM7_Electronigativity_ev	7.2515
PM7_Back_Donation_Energy_ev	-0.846875
PM7_Electrophilicity_ev	7.761513247232473
OPENEYE_Name	[(1~{R},12~{S})-10-[(~{E})-3-(4-methoxyphenyl)prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.0^{1,12}.0^{2,6}]trideca-2(6),3,8-trien-3-yl]methyl-dimethyl-ammonium
SMILES	c1cc(ccc1C=CC(=O)N2C3=CC(=O)c4c(c(c([nH]4)C)C[NH+](C)C)C35CC5C2)OC
Canonical_SMILES	COc1ccc(cc1)/C=C/C(=O)N1C[C@@H]2[C@]3(C1=CC(=O)c1c3c(C[NH+](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/p+1/fC25H28N3O3/h27H/q+1
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/p+1/b10-7+/t17-,25+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;.5123,-3.308,0;1.6977,-4.0791,0;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;.6159,-3.7972,0;.4087,-2.8189,0;.0231,-3.4116,0;1.2086,-4.1827,0;1.8013,-4.5683,0;2.1869,-3.9755,0;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;1.9797,-2.9972,0;
Duplicates	CHEMBL102048_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102048_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102048_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102048_p7.sdf