CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194646_p7 (2537275)

Formula C₂₄H₂₃N₂O₃

MW 387.46

InChIKey SZOFFJCBATXUSD-PXINWPGKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 3.7636

PSA 59.84

MR 116.069

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.0327

PM7_Total_Energy_ev -4508.79547

PM7_Electronic_Energy_ev -37860.48825

PM7_Dipole_Debye 10.14764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.456

PM7_LUMO_Energy_ev -4.567

PM7_COSMO_Area_square_ang 399.81

PM7_COSMO_Volue_cubic_ang 467.81

PM7_Electron_Affinity_ev 4.567

PM7_Ionization_Energy_ev 11.456

PM7_Energy_Gap_ev 6.889

PM7_Global_Hardness_ev 3.4445

PM7_Global_Softness_ev 0.2903178980984178

PM7_Chemical_Potential_ev -8.0115

PM7_Electronigativity_ev 8.0115

PM7_Back_Donation_Energy_ev -0.861125

PM7_Electrophilicity_ev 9.316901183045434

OPENEYE_Name ~{N}-[4-[(1~{S},8~{S},9~{S})-9-benzyl-3-oxo-2-oxa-9-azoniatricyclo[6.2.1.0^{1,5}]undeca-4,6-dien-6-yl]phenyl]acetamide

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

Canonical_SMILES CC(=O)Nc1ccc(cc1)C1=C[C@@H]2C[C@]3(C1=CC(=O)O3)C[N@@H+]2Cc1ccccc1

InChI 1/C24H22N2O3/c1-16(27)25-19-9-7-18(8-10-19)21-11-20-13-24(22(21)12-23(28)29-24)15-26(20)14-17-5-3-2-4-6-17/h2-12,20H,13-15H2,1H3,(H,25,27)/p+1/fC24H23N2O3/h25-26H/q+1

InChI_3D 1S/C24H22N2O3/c1-16(27)25-19-9-7-18(8-10-19)21-11-20-13-24(22(21)12-23(28)29-24)15-26(20)14-17-5-3-2-4-6-17/h2-12,20H,13-15H2,1H3,(H,25,27)/p+1/t20-,24-/m1/s1

AuxInfo 1/1/N:23,1,2,3,6,7,4,5,8,9,14,13,19,24,20,18,11,10,12,21,15,16,17,22,26,25,28,27,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s10d14;d13s15;s13;;;;s14s19;s16s19s20;s18;s11;s20s21s24;s12s18;d17;d18;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s26;s25;/rC:-6.1704,2.3659,0;-5.779,3.2861,0;-5.5738,1.5633,0;2.5003,3.2912,0;2.5011,1.5562,0;-4.7808,3.405,0;-4.5756,1.6822,0;3.5055,3.2917,0;3.5063,1.5567,0;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;;5.5132,3.291,0;.1001,2.3628,0;-1.4484,1.9244,0;-.4996,3.2902,0;-.505,1.5543,0;6.5132,3.2915,0;-3.1811,2.7219,0;-1.4434,2.9289,0;5.0136,2.4248,0;.0001,-1,0;5.0129,4.1568,0;-.8171,.5936,0;-6.6669,2.3067,0;-6.079,3.6861,0;-5.7715,1.1041,0;2.2495,3.7238,0;2.2506,1.1235,0;-4.5852,3.8651,0;-4.2774,1.2809,0;3.7541,3.7255,0;3.7552,1.123,0;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;6.5134,2.7915,0;6.513,3.7915,0;7.0132,3.2917,0;-3.2403,3.2184,0;-3.122,2.2254,0;5.2638,1.9919,0;-1.5633,3.4143,0;

Duplicates CHEMBL5194646_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194646_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194646_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194646_p7.sdf

Formula	C₂₄H₂₃N₂O₃
MW	387.46
InChIKey	SZOFFJCBATXUSD-PXINWPGKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	3.7636
PSA	59.84
MR	116.069
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.0327
PM7_Total_Energy_ev	-4508.79547
PM7_Electronic_Energy_ev	-37860.48825
PM7_Dipole_Debye	10.14764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.456
PM7_LUMO_Energy_ev	-4.567
PM7_COSMO_Area_square_ang	399.81
PM7_COSMO_Volue_cubic_ang	467.81
PM7_Electron_Affinity_ev	4.567
PM7_Ionization_Energy_ev	11.456
PM7_Energy_Gap_ev	6.889
PM7_Global_Hardness_ev	3.4445
PM7_Global_Softness_ev	0.2903178980984178
PM7_Chemical_Potential_ev	-8.0115
PM7_Electronigativity_ev	8.0115
PM7_Back_Donation_Energy_ev	-0.861125
PM7_Electrophilicity_ev	9.316901183045434
OPENEYE_Name	~{N}-[4-[(1~{S},8~{S},9~{S})-9-benzyl-3-oxo-2-oxa-9-azoniatricyclo[6.2.1.0^{1,5}]undeca-4,6-dien-6-yl]phenyl]acetamide
SMILES	c1ccc(cc1)C[NH+]2CC34C(=CC(=O)O3)C(=CC2C4)c5ccc(cc5)NC(=O)C
Canonical_SMILES	CC(=O)Nc1ccc(cc1)C1=C[C@@H]2C[C@]3(C1=CC(=O)O3)C[N@@H+]2Cc1ccccc1
InChI	1/C24H22N2O3/c1-16(27)25-19-9-7-18(8-10-19)21-11-20-13-24(22(21)12-23(28)29-24)15-26(20)14-17-5-3-2-4-6-17/h2-12,20H,13-15H2,1H3,(H,25,27)/p+1/fC24H23N2O3/h25-26H/q+1
InChI_3D	1S/C24H22N2O3/c1-16(27)25-19-9-7-18(8-10-19)21-11-20-13-24(22(21)12-23(28)29-24)15-26(20)14-17-5-3-2-4-6-17/h2-12,20H,13-15H2,1H3,(H,25,27)/p+1/t20-,24-/m1/s1
AuxInfo	1/1/N:23,1,2,3,6,7,4,5,8,9,14,13,19,24,20,18,11,10,12,21,15,16,17,22,26,25,28,27,29/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s10d14;d13s15;s13;;;;s14s19;s16s19s20;s18;s11;s20s21s24;s12s18;d17;d18;s17s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s19;s19;s20;s20;s21;s23;s23;s23;s24;s24;s26;s25;/rC:-6.1704,2.3659,0;-5.779,3.2861,0;-5.5738,1.5633,0;2.5003,3.2912,0;2.5011,1.5562,0;-4.7808,3.405,0;-4.5756,1.6822,0;3.5055,3.2917,0;3.5063,1.5567,0;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;;5.5132,3.291,0;.1001,2.3628,0;-1.4484,1.9244,0;-.4996,3.2902,0;-.505,1.5543,0;6.5132,3.2915,0;-3.1811,2.7219,0;-1.4434,2.9289,0;5.0136,2.4248,0;.0001,-1,0;5.0129,4.1568,0;-.8171,.5936,0;-6.6669,2.3067,0;-6.079,3.6861,0;-5.7715,1.1041,0;2.2495,3.7238,0;2.2506,1.1235,0;-4.5852,3.8651,0;-4.2774,1.2809,0;3.7541,3.7255,0;3.7552,1.123,0;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;6.5134,2.7915,0;6.513,3.7915,0;7.0132,3.2917,0;-3.2403,3.2184,0;-3.122,2.2254,0;5.2638,1.9919,0;-1.5633,3.4143,0;
Duplicates	CHEMBL5194646_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194646_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194646_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194646_p7.sdf