CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196876_p7 (2539721)

Formula C₂₃H₂₂NO₃

MW 360.43

InChIKey APBHVZOVTYMLEI-JITUIGMENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 3.7408

PSA 39.97

MR 108.249

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.4813

PM7_Total_Energy_ev -4185.40915

PM7_Electronic_Energy_ev -34544.01956

PM7_Dipole_Debye 8.54693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.636

PM7_LUMO_Energy_ev -4.563

PM7_COSMO_Area_square_ang 372.68

PM7_COSMO_Volue_cubic_ang 438.96

PM7_Electron_Affinity_ev 4.563

PM7_Ionization_Energy_ev 11.636

PM7_Energy_Gap_ev 7.073

PM7_Global_Hardness_ev 3.5365

PM7_Global_Softness_ev 0.28276544606249115

PM7_Chemical_Potential_ev -8.0995

PM7_Electronigativity_ev 8.0995

PM7_Back_Donation_Energy_ev -0.884125

PM7_Electrophilicity_ev 9.27497529336915

OPENEYE_Name (1~{S},8~{S},9~{S})-9-benzyl-6-(4-methoxyphenyl)-2-oxa-9-azoniatricyclo[6.2.1.0^{1,5}]undeca-4,6-dien-3-one

SMILES c1ccc(cc1)C[NH+]2CC34C(=CC(=O)O3)C(=CC2C4)c5ccc(cc5)OC

Canonical_SMILES COc1ccc(cc1)C1=C[C@@H]2C[C@]3(C1=CC(=O)O3)C[N@@H+]2Cc1ccccc1

InChI 1/C23H21NO3/c1-26-19-9-7-17(8-10-19)20-11-18-13-23(21(20)12-22(25)27-23)15-24(18)14-16-5-3-2-4-6-16/h2-12,18H,13-15H2,1H3/p+1/fC23H22NO3/h24H/q+1

InChI_3D 1S/C23H21NO3/c1-26-19-9-7-17(8-10-19)20-11-18-13-23(21(20)12-22(25)27-23)15-24(18)14-16-5-3-2-4-6-16/h2-12,18H,13-15H2,1H3/p+1/t18-,23-/m1/s1

AuxInfo 1/1/N:22,1,2,3,6,7,4,5,8,9,14,13,18,23,19,11,10,20,12,15,16,17,21,24,25,27,26/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s10d14;d13s15;s13;;;s14s18;s16s18s19;;s11;s19s20s23;d17;s17s21;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s24;/rC:-6.1704,2.3659,0;-5.779,3.2861,0;-5.5738,1.5633,0;2.5011,1.5562,0;2.5003,3.2912,0;-4.7808,3.405,0;-4.5756,1.6822,0;3.5063,1.5567,0;3.5055,3.2917,0;2.0032,2.4235,0;-4.1741,2.6037,0;4.0136,2.4244,0;.8171,.5938,0;.505,3.2902,0;1.0032,2.4231,0;.505,1.5543,0;;.1001,2.3628,0;-1.4484,1.9244,0;-.4996,3.2902,0;-.505,1.5543,0;5.514,1.559,0;-3.1811,2.7219,0;-1.4434,2.9289,0;.0001,-1,0;-.8171,.5936,0;5.0136,2.4248,0;-6.6669,2.3067,0;-6.079,3.6861,0;-5.7715,1.1041,0;2.2506,1.1235,0;2.2495,3.7238,0;-4.5852,3.8651,0;-4.2774,1.2809,0;3.7552,1.123,0;3.7541,3.7255,0;1.2926,.4393,0;.7555,3.723,0;.485,2.6819,0;.4623,2.0181,0;-1.5725,1.4401,0;-1.9443,1.9882,0;-.5905,3.7819,0;5.0811,1.3088,0;5.9469,1.8092,0;5.7641,1.1261,0;-3.2403,3.2184,0;-3.122,2.2254,0;-1.5633,3.4143,0;

Duplicates CHEMBL5196876_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196876_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196876_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196876_p7.sdf

Formula	C₂₃H₂₂NO₃
MW	360.43
InChIKey	APBHVZOVTYMLEI-JITUIGMENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	3.7408
PSA	39.97
MR	108.249
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.4813
PM7_Total_Energy_ev	-4185.40915
PM7_Electronic_Energy_ev	-34544.01956
PM7_Dipole_Debye	8.54693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.636
PM7_LUMO_Energy_ev	-4.563
PM7_COSMO_Area_square_ang	372.68
PM7_COSMO_Volue_cubic_ang	438.96
PM7_Electron_Affinity_ev	4.563
PM7_Ionization_Energy_ev	11.636
PM7_Energy_Gap_ev	7.073
PM7_Global_Hardness_ev	3.5365
PM7_Global_Softness_ev	0.28276544606249115
PM7_Chemical_Potential_ev	-8.0995
PM7_Electronigativity_ev	8.0995
PM7_Back_Donation_Energy_ev	-0.884125
PM7_Electrophilicity_ev	9.27497529336915
OPENEYE_Name	(1~{S},8~{S},9~{S})-9-benzyl-6-(4-methoxyphenyl)-2-oxa-9-azoniatricyclo[6.2.1.0^{1,5}]undeca-4,6-dien-3-one
SMILES	c1ccc(cc1)C[NH+]2CC34C(=CC(=O)O3)C(=CC2C4)c5ccc(cc5)OC
Canonical_SMILES	COc1ccc(cc1)C1=C[C@@H]2C[C@]3(C1=CC(=O)O3)C[N@@H+]2Cc1ccccc1
InChI	1/C23H21NO3/c1-26-19-9-7-17(8-10-19)20-11-18-13-23(21(20)12-22(25)27-23)15-24(18)14-16-5-3-2-4-6-16/h2-12,18H,13-15H2,1H3/p+1/fC23H22NO3/h24H/q+1
InChI_3D	1S/C23H21NO3/c1-26-19-9-7-17(8-10-19)20-11-18-13-23(21(20)12-22(25)27-23)15-24(18)14-16-5-3-2-4-6-16/h2-12,18H,13-15H2,1H3/p+1/t18-,23-/m1/s1
AuxInfo	1/1/N:22,1,2,3,6,7,4,5,8,9,14,13,18,23,19,11,10,20,12,15,16,17,21,24,25,27,26/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s10d14;d13s15;s13;;;s14s18;s16s18s19;;s11;s19s20s23;d17;s17s21;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s24;/rC:-6.1704,2.3659,0;-5.779,3.2861,0;-5.5738,1.5633,0;2.5011,1.5562,0;2.5003,3.2912,0;-4.7808,3.405,0;-4.5756,1.6822,0;3.5063,1.5567,0;3.5055,3.2917,0;2.0032,2.4235,0;-4.1741,2.6037,0;4.0136,2.4244,0;.8171,.5938,0;.505,3.2902,0;1.0032,2.4231,0;.505,1.5543,0;;.1001,2.3628,0;-1.4484,1.9244,0;-.4996,3.2902,0;-.505,1.5543,0;5.514,1.559,0;-3.1811,2.7219,0;-1.4434,2.9289,0;.0001,-1,0;-.8171,.5936,0;5.0136,2.4248,0;-6.6669,2.3067,0;-6.079,3.6861,0;-5.7715,1.1041,0;2.2506,1.1235,0;2.2495,3.7238,0;-4.5852,3.8651,0;-4.2774,1.2809,0;3.7552,1.123,0;3.7541,3.7255,0;1.2926,.4393,0;.7555,3.723,0;.485,2.6819,0;.4623,2.0181,0;-1.5725,1.4401,0;-1.9443,1.9882,0;-.5905,3.7819,0;5.0811,1.3088,0;5.9469,1.8092,0;5.7641,1.1261,0;-3.2403,3.2184,0;-3.122,2.2254,0;-1.5633,3.4143,0;
Duplicates	CHEMBL5196876_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196876_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196876_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196876_p7.sdf