CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190598_m1 (2532835)

Formula C₂₅H₂₉N₂O

MW 373.52

InChIKey KBAWWJNLDBXVOF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.34

logP 4.9213

PSA 20.31

MR 118.772

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.61227

PM7_Total_Energy_ev -4121.99712

PM7_Electronic_Energy_ev -35484.82371

PM7_Dipole_Debye 11.43969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.741

PM7_LUMO_Energy_ev -3.879

PM7_COSMO_Area_square_ang 417.43

PM7_COSMO_Volue_cubic_ang 488.75

PM7_Electron_Affinity_ev 3.879

PM7_Ionization_Energy_ev 9.741

PM7_Energy_Gap_ev 5.862

PM7_Global_Hardness_ev 2.931

PM7_Global_Softness_ev 0.34118048447628796

PM7_Chemical_Potential_ev -6.81

PM7_Electronigativity_ev 6.81

PM7_Back_Donation_Energy_ev -0.73275

PM7_Electrophilicity_ev 7.911310133060389

OPENEYE_Name benzyl-[2-[6-(dimethylamino)naphthalene-2-carbonyl]allyl]-dimethyl-ammonium

SMILES c1ccc(cc1)C[N+](C)(C)CC(=C)C(=O)c2ccc3cc(ccc3c2)N(C)C

Canonical_SMILES C=C(C(=O)c1ccc2c(c1)ccc(c2)N(C)C)C[N+](Cc1ccccc1)(C)C

InChI 1/C25H29N2O/c1-19(17-27(4,5)18-20-9-7-6-8-10-20)25(28)23-12-11-22-16-24(26(2)3)14-13-21(22)15-23/h6-16H,1,17-18H2,2-5H3/q+1

InChI_3D 1S/C25H29N2O/c1-19(17-27(4,5)18-20-9-7-6-8-10-20)25(28)23-12-11-22-16-24(26(2)3)14-13-21(22)15-23/h6-16H,1,17-18H2,2-5H3/q+1

AuxInfo 1/0/N:17,20,21,22,23,1,2,3,7,8,4,6,5,9,10,11,25,24,19,15,12,13,14,16,18,26,27,28/E:(2,3)(4,5)(7,8)(9,10)/CRV:27+1/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;;;s5s10;s4s11d12;s6d10;d7s8;s9d11;;s14;d17s18;;;;;s15;s19;s16s20s21;s22s23s24s25;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;/rC:-1.2334,-6.3499,0;-2.2334,-6.3542,0;-.7321,-5.4846,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;-2.7372,-5.4844,0;-1.2359,-4.6147,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;-2.241,-4.6102,0;3.4735,1.0079,0;-.6461,-2.3759,0;-1.5143,-.8772,0;-1.5129,-1.8772,0;5.2056,1.0084,0;4.3391,2.5081,0;-4.1088,-3.3808,0;-3.7447,-2.0143,0;-2.7423,-3.7449,0;-2.3782,-2.3784,0;4.3394,1.5081,0;-3.2435,-2.8796,0;-2.381,-.3784,0;-.9828,-6.7825,0;-2.4822,-6.7879,0;-.2321,-5.4846,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;-3.2372,-5.4866,0;-.9853,-4.1821,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-.2135,-2.1253,0;-.6454,-2.8759,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;4.8391,2.5083,0;3.8391,2.508,0;4.339,3.0081,0;-4.3594,-2.9482,0;-3.8582,-3.8135,0;-4.5415,-3.6315,0;-3.3121,-1.7637,0;-4.1774,-2.2649,0;-3.9954,-1.5816,0;-3.1749,-3.9955,0;-2.3096,-3.4943,0;-2.1276,-2.811,0;-2.6288,-1.9457,0;

Duplicates CHEMBL5190598_m1;CHEMBL5221969

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190598_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190598_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190598_m1.sdf

Formula	C₂₅H₂₉N₂O
MW	373.52
InChIKey	KBAWWJNLDBXVOF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.34
logP	4.9213
PSA	20.31
MR	118.772
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.61227
PM7_Total_Energy_ev	-4121.99712
PM7_Electronic_Energy_ev	-35484.82371
PM7_Dipole_Debye	11.43969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.741
PM7_LUMO_Energy_ev	-3.879
PM7_COSMO_Area_square_ang	417.43
PM7_COSMO_Volue_cubic_ang	488.75
PM7_Electron_Affinity_ev	3.879
PM7_Ionization_Energy_ev	9.741
PM7_Energy_Gap_ev	5.862
PM7_Global_Hardness_ev	2.931
PM7_Global_Softness_ev	0.34118048447628796
PM7_Chemical_Potential_ev	-6.81
PM7_Electronigativity_ev	6.81
PM7_Back_Donation_Energy_ev	-0.73275
PM7_Electrophilicity_ev	7.911310133060389
OPENEYE_Name	benzyl-[2-[6-(dimethylamino)naphthalene-2-carbonyl]allyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C[N+](C)(C)CC(=C)C(=O)c2ccc3cc(ccc3c2)N(C)C
Canonical_SMILES	C=C(C(=O)c1ccc2c(c1)ccc(c2)N(C)C)C[N+](Cc1ccccc1)(C)C
InChI	1/C25H29N2O/c1-19(17-27(4,5)18-20-9-7-6-8-10-20)25(28)23-12-11-22-16-24(26(2)3)14-13-21(22)15-23/h6-16H,1,17-18H2,2-5H3/q+1
InChI_3D	1S/C25H29N2O/c1-19(17-27(4,5)18-20-9-7-6-8-10-20)25(28)23-12-11-22-16-24(26(2)3)14-13-21(22)15-23/h6-16H,1,17-18H2,2-5H3/q+1
AuxInfo	1/0/N:17,20,21,22,23,1,2,3,7,8,4,6,5,9,10,11,25,24,19,15,12,13,14,16,18,26,27,28/E:(2,3)(4,5)(7,8)(9,10)/CRV:27+1/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s2;d3;d5;;;s5s10;s4s11d12;s6d10;d7s8;s9d11;;s14;d17s18;;;;;s15;s19;s16s20s21;s22s23s24s25;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;/rC:-1.2334,-6.3499,0;-2.2334,-6.3542,0;-.7321,-5.4846,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;-2.7372,-5.4844,0;-1.2359,-4.6147,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;-2.241,-4.6102,0;3.4735,1.0079,0;-.6461,-2.3759,0;-1.5143,-.8772,0;-1.5129,-1.8772,0;5.2056,1.0084,0;4.3391,2.5081,0;-4.1088,-3.3808,0;-3.7447,-2.0143,0;-2.7423,-3.7449,0;-2.3782,-2.3784,0;4.3394,1.5081,0;-3.2435,-2.8796,0;-2.381,-.3784,0;-.9828,-6.7825,0;-2.4822,-6.7879,0;-.2321,-5.4846,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;-3.2372,-5.4866,0;-.9853,-4.1821,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-.2135,-2.1253,0;-.6454,-2.8759,0;4.9557,.5753,0;5.4554,1.4414,0;5.6386,.7585,0;4.8391,2.5083,0;3.8391,2.508,0;4.339,3.0081,0;-4.3594,-2.9482,0;-3.8582,-3.8135,0;-4.5415,-3.6315,0;-3.3121,-1.7637,0;-4.1774,-2.2649,0;-3.9954,-1.5816,0;-3.1749,-3.9955,0;-2.3096,-3.4943,0;-2.1276,-2.811,0;-2.6288,-1.9457,0;
Duplicates	CHEMBL5190598_m1;CHEMBL5221969
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190598_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190598_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190598_m1.sdf