CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192174_t1 (2534543)

Formula C₂₅H₂₁NO₄

MW 399.45

InChIKey NXUCCYFFEHFMAC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.9339

PSA 71.69

MR 115.765

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.25646

PM7_Total_Energy_ev -4717.49253

PM7_Electronic_Energy_ev -36870.1764

PM7_Dipole_Debye 5.33026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.304

PM7_LUMO_Energy_ev -1.155

PM7_COSMO_Area_square_ang 418.57

PM7_COSMO_Volue_cubic_ang 463.62

PM7_Electron_Affinity_ev 1.155

PM7_Ionization_Energy_ev 8.304

PM7_Energy_Gap_ev 7.149

PM7_Global_Hardness_ev 3.5745

PM7_Global_Softness_ev 0.27975940691005735

PM7_Chemical_Potential_ev -4.7295

PM7_Electronigativity_ev 4.7295

PM7_Back_Donation_Energy_ev -0.893625

PM7_Electrophilicity_ev 3.1288530214015946

OPENEYE_Name (~{E})-1-[4-[(1~{S},7~{R})-3,5-dihydroxy-4-azatricyclo[5.2.1.0^{2,6}]deca-2,5,8-trien-4-yl]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one

SMILES c1cc(ccc1C(=O)C=Cc2ccc(cc2)OC)n3c(c4c(c3O)C5C=CC4C5)O

Canonical_SMILES COc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)n1c(O)c2c(c1O)[C@@H]1C[C@H]2C=C1

InChI 1/C25H21NO4/c1-30-20-11-2-15(3-12-20)4-13-21(27)16-7-9-19(10-8-16)26-24(28)22-17-5-6-18(14-17)23(22)25(26)29/h2-13,17-18,28-29H,14H2,1H3

InChI_3D 1S/C25H21NO4/c1-30-20-11-2-15(3-12-20)4-13-21(27)16-7-9-19(10-8-16)26-24(28)22-17-5-6-18(14-17)23(22)25(26)29/h2-13,17-18,28-29H,14H2,1H3/b13-4+/t17-,18+

AuxInfo 1/0/N:25,3,4,17,13,14,1,2,5,6,7,8,18,20,9,10,21,22,11,12,19,23,24,15,16,26,29,27,28,30/E:(2,3)(5,6)(7,8)(9,10)(11,12)(17,18)(22,23)(24,25)(28,29)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;;d13;;;s9;w17;s10s18;;s13s20;s14s20;d15s21;d16s22s23;;s11s15s16;s15;s16;d19;s12s25;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s18;s20;s20;s21;s22;s25;s25;s25;s27;s28;/rC:2.5084,-.8803,0;2.5173,.8547,0;5.4946,-2.6247,0;7.0015,-1.7649,0;1.5033,-.8752,0;1.5121,.8598,0;5.9927,-3.4978,0;7.4997,-2.6379,0;6.0015,-1.7627,0;3.0104,-.0153,0;1,-.0051,0;6.9978,-3.5088,0;-3.2852,-.4992,0;-3.2856,.5069,0;-.5982,-.8144,0;-.5899,.8205,0;5.5059,-.8941,0;4.5059,-.889,0;4.0103,-.0204,0;-2.9659,-.0171,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;-1.5469,-.4983,0;-1.5474,.5076,0;6.989,-5.2408,0;;-.2952,-1.7674,0;-.2793,1.771,0;4.5148,.843,0;7.4934,-4.3774,0;2.7569,-1.3142,0;2.7701,1.286,0;4.9946,-2.6214,0;7.2531,-1.3328,0;1.2523,-1.3076,0;1.2656,1.2948,0;5.7392,-3.9288,0;7.9997,-2.639,0;-3.7199,-.7462,0;-3.7184,.7573,0;5.7581,-.4624,0;4.2537,-1.3207,0;-3.3513,-.3357,0;-3.3524,.3001,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;6.5572,-4.9886,0;7.4207,-5.4931,0;6.7368,-5.6726,0;.1932,-1.8744,0;-.6133,2.1432,0;

Duplicates CHEMBL5192174_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192174_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192174_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192174_t1.sdf

Formula	C₂₅H₂₁NO₄
MW	399.45
InChIKey	NXUCCYFFEHFMAC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.9339
PSA	71.69
MR	115.765
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.25646
PM7_Total_Energy_ev	-4717.49253
PM7_Electronic_Energy_ev	-36870.1764
PM7_Dipole_Debye	5.33026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.304
PM7_LUMO_Energy_ev	-1.155
PM7_COSMO_Area_square_ang	418.57
PM7_COSMO_Volue_cubic_ang	463.62
PM7_Electron_Affinity_ev	1.155
PM7_Ionization_Energy_ev	8.304
PM7_Energy_Gap_ev	7.149
PM7_Global_Hardness_ev	3.5745
PM7_Global_Softness_ev	0.27975940691005735
PM7_Chemical_Potential_ev	-4.7295
PM7_Electronigativity_ev	4.7295
PM7_Back_Donation_Energy_ev	-0.893625
PM7_Electrophilicity_ev	3.1288530214015946
OPENEYE_Name	(~{E})-1-[4-[(1~{S},7~{R})-3,5-dihydroxy-4-azatricyclo[5.2.1.0^{2,6}]deca-2,5,8-trien-4-yl]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C(=O)C=Cc2ccc(cc2)OC)n3c(c4c(c3O)C5C=CC4C5)O
Canonical_SMILES	COc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)n1c(O)c2c(c1O)[C@@H]1C[C@H]2C=C1
InChI	1/C25H21NO4/c1-30-20-11-2-15(3-12-20)4-13-21(27)16-7-9-19(10-8-16)26-24(28)22-17-5-6-18(14-17)23(22)25(26)29/h2-13,17-18,28-29H,14H2,1H3
InChI_3D	1S/C25H21NO4/c1-30-20-11-2-15(3-12-20)4-13-21(27)16-7-9-19(10-8-16)26-24(28)22-17-5-6-18(14-17)23(22)25(26)29/h2-13,17-18,28-29H,14H2,1H3/b13-4+/t17-,18+
AuxInfo	1/0/N:25,3,4,17,13,14,1,2,5,6,7,8,18,20,9,10,21,22,11,12,19,23,24,15,16,26,29,27,28,30/E:(2,3)(5,6)(7,8)(9,10)(11,12)(17,18)(22,23)(24,25)(28,29)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s3d4;s1d2;s5d6;s7d8;;d13;;;s9;w17;s10s18;;s13s20;s14s20;d15s21;d16s22s23;;s11s15s16;s15;s16;d19;s12s25;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s18;s20;s20;s21;s22;s25;s25;s25;s27;s28;/rC:2.5084,-.8803,0;2.5173,.8547,0;5.4946,-2.6247,0;7.0015,-1.7649,0;1.5033,-.8752,0;1.5121,.8598,0;5.9927,-3.4978,0;7.4997,-2.6379,0;6.0015,-1.7627,0;3.0104,-.0153,0;1,-.0051,0;6.9978,-3.5088,0;-3.2852,-.4992,0;-3.2856,.5069,0;-.5982,-.8144,0;-.5899,.8205,0;5.5059,-.8941,0;4.5059,-.889,0;4.0103,-.0204,0;-2.9659,-.0171,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;-1.5469,-.4983,0;-1.5474,.5076,0;6.989,-5.2408,0;;-.2952,-1.7674,0;-.2793,1.771,0;4.5148,.843,0;7.4934,-4.3774,0;2.7569,-1.3142,0;2.7701,1.286,0;4.9946,-2.6214,0;7.2531,-1.3328,0;1.2523,-1.3076,0;1.2656,1.2948,0;5.7392,-3.9288,0;7.9997,-2.639,0;-3.7199,-.7462,0;-3.7184,.7573,0;5.7581,-.4624,0;4.2537,-1.3207,0;-3.3513,-.3357,0;-3.3524,.3001,0;-2.4272,-1.5122,0;-2.4134,1.5074,0;6.5572,-4.9886,0;7.4207,-5.4931,0;6.7368,-5.6726,0;.1932,-1.8744,0;-.6133,2.1432,0;
Duplicates	CHEMBL5192174_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192174_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192174_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192174_t1.sdf