CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111746_s0_p7 (12820)

Formula C₂₃H₂₉N₂O₂

MW 365.49

InChIKey SNFLUSWKZBSPJY-KXEYGWEXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

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 3.59

logP 2.3525

PSA 33.98

MR 108.779

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.74215

PM7_Total_Energy_ev -4173.04107

PM7_Electronic_Energy_ev -38278.80629

PM7_Dipole_Debye 14.80217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.597

PM7_LUMO_Energy_ev -3.762

PM7_COSMO_Area_square_ang 384.8

PM7_COSMO_Volue_cubic_ang 474.4

PM7_Electron_Affinity_ev 3.762

PM7_Ionization_Energy_ev 11.597

PM7_Energy_Gap_ev 7.835

PM7_Global_Hardness_ev 3.9175

PM7_Global_Softness_ev 0.2552648372686662

PM7_Chemical_Potential_ev -7.6795

PM7_Electronigativity_ev 7.6795

PM7_Back_Donation_Energy_ev -0.979375

PM7_Electrophilicity_ev 7.527086183790683

OPENEYE_Name [(15~{S},16~{S})-16-(dimethylcarbamoyloxymethyl)-15-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenyl]methyl-dimethyl-ammonium

SMILES c1ccc2c(c1)C3c4ccccc4C2C(C3C[NH+](C)C)COC(=O)N(C)C

Canonical_SMILES C[NH+](C[C@H]1[C@@H]2c3ccccc3[C@H]([C@@H]1COC(=O)N(C)C)c1c2cccc1)C

InChI 1/C23H28N2O2/c1-24(2)13-19-20(14-27-23(26)25(3)4)22-17-11-7-5-9-15(17)21(19)16-10-6-8-12-18(16)22/h5-12,19-22H,13-14H2,1-4H3/p+1/fC23H29N2O2/h24H/q+1

InChI_3D 1S/C23H28N2O2/c1-24(2)13-19-20(14-27-23(26)25(3)4)22-17-11-7-5-9-15(17)21(19)16-10-6-8-12-18(16)22/h5-12,19-22H,13-14H2,1-4H3/p+1/t19-,20-,21-,22+/m1/s1

AuxInfo 1/1/N:20,21,18,19,1,2,3,4,5,6,7,8,22,23,9,10,11,12,16,17,14,15,13,25,24,26,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9s10;s11s12;s14;s15s16;;;;;s16;s17;s13s18s19;s20s21s22;d13;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;/rC:;7.2653,-.01,0;0,1.4032,0;7.271,1.393,0;1.216,-.7053,0;6.0461,-.7026,0;1.216,2.101,0;6.0579,2.1036,0;2.4246,0,0;4.8406,0,0;2.4246,1.4032,0;4.8466,1.4032,0;4.8922,3.9703,0;3.6356,-.6944,0;3.6356,2.1119,0;4.3877,-.0354,0;4.4159,1.3678,0;4.8763,5.7023,0;6.3842,4.85,0;4.7502,-2.939,0;6.096,-3.3737,0;5.1849,-1.5933,0;4.908,2.2384,0;5.3842,4.8409,0;5.6404,-2.4835,0;3.8922,3.9612,0;5.4,3.1089,0;-.4333,-.2496,0;7.6969,-.2624,0;-.4327,1.6538,0;7.7053,1.6408,0;1.2167,-1.2053,0;6.0433,-1.2026,0;1.2167,2.601,0;6.0593,2.6036,0;3.6361,-1.1944,0;3.6356,2.6119,0;4.8749,.0769,0;4.8981,1.2357,0;4.4456,5.4484,0;5.3071,5.9563,0;4.6224,6.133,0;6.3796,5.35,0;6.3888,4.35,0;6.8842,4.8546,0;4.5225,-2.4939,0;4.978,-3.3841,0;4.3051,-3.1668,0;6.5411,-3.1459,0;5.6509,-3.6015,0;6.3237,-3.8188,0;5.63,-1.3655,0;4.7398,-1.821,0;4.4727,2.4844,0;5.3432,1.9923,0;6.0855,-2.2557,0;

Duplicates CHEMBL111746_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111746_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111746_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111746_s0_p7.sdf

Formula	C₂₃H₂₉N₂O₂
MW	365.49
InChIKey	SNFLUSWKZBSPJY-KXEYGWEXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
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	3.59
logP	2.3525
PSA	33.98
MR	108.779
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.74215
PM7_Total_Energy_ev	-4173.04107
PM7_Electronic_Energy_ev	-38278.80629
PM7_Dipole_Debye	14.80217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.597
PM7_LUMO_Energy_ev	-3.762
PM7_COSMO_Area_square_ang	384.8
PM7_COSMO_Volue_cubic_ang	474.4
PM7_Electron_Affinity_ev	3.762
PM7_Ionization_Energy_ev	11.597
PM7_Energy_Gap_ev	7.835
PM7_Global_Hardness_ev	3.9175
PM7_Global_Softness_ev	0.2552648372686662
PM7_Chemical_Potential_ev	-7.6795
PM7_Electronigativity_ev	7.6795
PM7_Back_Donation_Energy_ev	-0.979375
PM7_Electrophilicity_ev	7.527086183790683
OPENEYE_Name	[(15~{S},16~{S})-16-(dimethylcarbamoyloxymethyl)-15-tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaenyl]methyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)C3c4ccccc4C2C(C3C[NH+](C)C)COC(=O)N(C)C
Canonical_SMILES	C[NH+](C[C@H]1[C@@H]2c3ccccc3[C@H]([C@@H]1COC(=O)N(C)C)c1c2cccc1)C
InChI	1/C23H28N2O2/c1-24(2)13-19-20(14-27-23(26)25(3)4)22-17-11-7-5-9-15(17)21(19)16-10-6-8-12-18(16)22/h5-12,19-22H,13-14H2,1-4H3/p+1/fC23H29N2O2/h24H/q+1
InChI_3D	1S/C23H28N2O2/c1-24(2)13-19-20(14-27-23(26)25(3)4)22-17-11-7-5-9-15(17)21(19)16-10-6-8-12-18(16)22/h5-12,19-22H,13-14H2,1-4H3/p+1/t19-,20-,21-,22+/m1/s1
AuxInfo	1/1/N:20,21,18,19,1,2,3,4,5,6,7,8,22,23,9,10,11,12,16,17,14,15,13,25,24,26,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9s10;s11s12;s14;s15s16;;;;;s16;s17;s13s18s19;s20s21s22;d13;s13s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s25;/rC:;7.2653,-.01,0;0,1.4032,0;7.271,1.393,0;1.216,-.7053,0;6.0461,-.7026,0;1.216,2.101,0;6.0579,2.1036,0;2.4246,0,0;4.8406,0,0;2.4246,1.4032,0;4.8466,1.4032,0;4.8922,3.9703,0;3.6356,-.6944,0;3.6356,2.1119,0;4.3877,-.0354,0;4.4159,1.3678,0;4.8763,5.7023,0;6.3842,4.85,0;4.7502,-2.939,0;6.096,-3.3737,0;5.1849,-1.5933,0;4.908,2.2384,0;5.3842,4.8409,0;5.6404,-2.4835,0;3.8922,3.9612,0;5.4,3.1089,0;-.4333,-.2496,0;7.6969,-.2624,0;-.4327,1.6538,0;7.7053,1.6408,0;1.2167,-1.2053,0;6.0433,-1.2026,0;1.2167,2.601,0;6.0593,2.6036,0;3.6361,-1.1944,0;3.6356,2.6119,0;4.8749,.0769,0;4.8981,1.2357,0;4.4456,5.4484,0;5.3071,5.9563,0;4.6224,6.133,0;6.3796,5.35,0;6.3888,4.35,0;6.8842,4.8546,0;4.5225,-2.4939,0;4.978,-3.3841,0;4.3051,-3.1668,0;6.5411,-3.1459,0;5.6509,-3.6015,0;6.3237,-3.8188,0;5.63,-1.3655,0;4.7398,-1.821,0;4.4727,2.4844,0;5.3432,1.9923,0;6.0855,-2.2557,0;
Duplicates	CHEMBL111746_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111746_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111746_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111746_s0_p7.sdf