CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190228_p7 (2532409)

Formula C₂₄H₂₅N₂O₂

MW 373.47

InChIKey XENGFEPACUGAPR-KVBMLIRNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

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 3.9

logP 3.7982

PSA 33.98

MR 115.964

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.33948

PM7_Total_Energy_ev -4239.88323

PM7_Electronic_Energy_ev -36521.34268

PM7_Dipole_Debye 7.55205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.348

PM7_LUMO_Energy_ev -4.345

PM7_COSMO_Area_square_ang 390.55

PM7_COSMO_Volue_cubic_ang 462.48

PM7_Electron_Affinity_ev 4.345

PM7_Ionization_Energy_ev 10.348

PM7_Energy_Gap_ev 6.003

PM7_Global_Hardness_ev 3.0015

PM7_Global_Softness_ev 0.33316674995835416

PM7_Chemical_Potential_ev -7.3465

PM7_Electronigativity_ev 7.3465

PM7_Back_Donation_Energy_ev -0.750375

PM7_Electrophilicity_ev 8.990681700816259

OPENEYE_Name (1~{S},8~{S},9~{S})-9-benzyl-6-[4-(dimethylamino)phenyl]-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)N(C)C

Canonical_SMILES O=C1C=C2[C@]3(O1)C[N@@H+]([C@@H](C3)C=C2c1ccc(cc1)N(C)C)Cc1ccccc1

InChI 1/C24H24N2O2/c1-25(2)19-10-8-18(9-11-19)21-12-20-14-24(22(21)13-23(27)28-24)16-26(20)15-17-6-4-3-5-7-17/h3-13,20H,14-16H2,1-2H3/p+1/fC24H25N2O2/h26H/q+1

InChI_3D 1S/C24H24N2O2/c1-25(2)19-10-8-18(9-11-19)21-12-20-14-24(22(21)13-23(27)28-24)16-26(20)15-17-6-4-3-5-7-17/h3-13,20H,14-16H2,1-2H3/p+1/t20-,24-/m1/s1

AuxInfo 1/1/N:22,23,1,2,3,6,7,4,5,8,9,14,13,18,24,19,11,10,12,20,15,16,17,21,26,25,27,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s10d14;d13s15;s13;;;s14s18;s16s18s19;;;s11;s19s20s24;s12s22s23;d17;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;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;;.1001,2.3628,0;-1.4484,1.9244,0;-.4996,3.2902,0;-.505,1.5543,0;5.5132,3.291,0;5.514,1.559,0;-3.1811,2.7219,0;-1.4434,2.9289,0;5.0136,2.4248,0;.0001,-1,0;-.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;5.9464,3.0412,0;5.0801,3.5409,0;5.7631,3.7242,0;5.9469,1.8092,0;5.0811,1.3088,0;5.7641,1.1261,0;-3.2403,3.2184,0;-3.122,2.2254,0;-1.5633,3.4143,0;

Duplicates CHEMBL5190228_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190228_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190228_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190228_p7.sdf

Formula	C₂₄H₂₅N₂O₂
MW	373.47
InChIKey	XENGFEPACUGAPR-KVBMLIRNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
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	3.9
logP	3.7982
PSA	33.98
MR	115.964
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.33948
PM7_Total_Energy_ev	-4239.88323
PM7_Electronic_Energy_ev	-36521.34268
PM7_Dipole_Debye	7.55205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.348
PM7_LUMO_Energy_ev	-4.345
PM7_COSMO_Area_square_ang	390.55
PM7_COSMO_Volue_cubic_ang	462.48
PM7_Electron_Affinity_ev	4.345
PM7_Ionization_Energy_ev	10.348
PM7_Energy_Gap_ev	6.003
PM7_Global_Hardness_ev	3.0015
PM7_Global_Softness_ev	0.33316674995835416
PM7_Chemical_Potential_ev	-7.3465
PM7_Electronigativity_ev	7.3465
PM7_Back_Donation_Energy_ev	-0.750375
PM7_Electrophilicity_ev	8.990681700816259
OPENEYE_Name	(1~{S},8~{S},9~{S})-9-benzyl-6-[4-(dimethylamino)phenyl]-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)N(C)C
Canonical_SMILES	O=C1C=C2[C@]3(O1)C[N@@H+]([C@@H](C3)C=C2c1ccc(cc1)N(C)C)Cc1ccccc1
InChI	1/C24H24N2O2/c1-25(2)19-10-8-18(9-11-19)21-12-20-14-24(22(21)13-23(27)28-24)16-26(20)15-17-6-4-3-5-7-17/h3-13,20H,14-16H2,1-2H3/p+1/fC24H25N2O2/h26H/q+1
InChI_3D	1S/C24H24N2O2/c1-25(2)19-10-8-18(9-11-19)21-12-20-14-24(22(21)13-23(27)28-24)16-26(20)15-17-6-4-3-5-7-17/h3-13,20H,14-16H2,1-2H3/p+1/t20-,24-/m1/s1
AuxInfo	1/1/N:22,23,1,2,3,6,7,4,5,8,9,14,13,18,24,19,11,10,12,20,15,16,17,21,26,25,27,28/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;;;s10d14;d13s15;s13;;;s14s18;s16s18s19;;;s11;s19s20s24;s12s22s23;d17;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;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;;.1001,2.3628,0;-1.4484,1.9244,0;-.4996,3.2902,0;-.505,1.5543,0;5.5132,3.291,0;5.514,1.559,0;-3.1811,2.7219,0;-1.4434,2.9289,0;5.0136,2.4248,0;.0001,-1,0;-.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;5.9464,3.0412,0;5.0801,3.5409,0;5.7631,3.7242,0;5.9469,1.8092,0;5.0811,1.3088,0;5.7641,1.1261,0;-3.2403,3.2184,0;-3.122,2.2254,0;-1.5633,3.4143,0;
Duplicates	CHEMBL5190228_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190228_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190228_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190228_p7.sdf