CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111543_s0_p7 (12584)

Formula C₂₄H₂₈N₃O₃

MW 406.5

InChIKey DXFJLEXWZBCHSJ-FMFGJICZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 6.0378

PSA 99.6

MR 122.601

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.79216

PM7_Total_Energy_ev -4764.23019

PM7_Electronic_Energy_ev -39420.23313

PM7_Dipole_Debye 34.66353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.343

PM7_LUMO_Energy_ev -4.908

PM7_COSMO_Area_square_ang 452.47

PM7_COSMO_Volue_cubic_ang 502.67

PM7_Electron_Affinity_ev 4.908

PM7_Ionization_Energy_ev 10.343

PM7_Energy_Gap_ev 5.435

PM7_Global_Hardness_ev 2.7175

PM7_Global_Softness_ev 0.36798528058877644

PM7_Chemical_Potential_ev -7.6255

PM7_Electronigativity_ev 7.6255

PM7_Back_Donation_Energy_ev -0.679375

PM7_Electrophilicity_ev 10.69885009199632

OPENEYE_Name [amino-[6-[(3,5-diisopropoxyphenyl)carbamoyl]-2-naphthyl]methylene]ammonium

SMILES c1cc(cc2c1cc(cc2)C(=O)Nc3cc(cc(c3)OC(C)C)OC(C)C)C(=[NH2+])N

Canonical_SMILES CC(Oc1cc(cc(c1)OC(C)C)NC(=O)c1ccc2c(c1)ccc(c2)C(=[NH2])N)C

InChI 1/C24H27N3O3/c1-14(2)29-21-11-20(12-22(13-21)30-15(3)4)27-24(28)19-8-6-16-9-18(23(25)26)7-5-17(16)10-19/h5-15H,1-4H3,(H3,25,26)(H,27,28)/p+1/fC24H28N3O3/h27H,25-26H2/q+1

InChI_3D 1S/C24H28N3O3/c1-14(2)29-21-11-20(12-22(13-21)30-15(3)4)27-24(28)19-8-6-16-9-18(23(25)26)7-5-17(16)10-19/h5-15H,25-26H2,1-4H3,(H,27,28)

AuxInfo 1/1/N:19,20,21,22,1,2,3,4,5,6,7,8,9,23,24,10,11,12,13,14,15,16,17,18,25,26,27,28,29,30/E:(1,2,3,4)(11,12)(14,15)(21,22)(25,26)(29,30)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s2s5;s1s6d10;s3d5;s4d6;d7s8;s7d9;d8s9;s12;s13;;;;;s19s20;s21s22;d17;s17;s14s18;d18;s15s23;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s26;s27;s25;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;6.0726,2.5086,0;6.9428,1.0075,0;7.8077,2.5115,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;6.0714,1.5086,0;6.9364,3.0126,0;7.8154,1.5064,0;-.8653,-.5012,0;4.3394,1.5081,0;5.198,5.0071,0;6.5628,5.3775,0;10.4126,2.0109,0;10.0489,.6442,0;6.0656,4.5099,0;9.5475,1.5094,0;-.8639,-1.5012,0;-1.732,-.0025,0;5.2056,1.0084,0;4.3391,2.5081,0;6.9332,4.0126,0;8.6823,1.0079,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;5.6392,2.7579,0;6.9422,.5075,0;8.2396,2.7636,0;5.4466,5.4409,0;4.9493,4.5733,0;4.7642,5.2558,0;6.9966,5.1289,0;6.129,5.6261,0;6.8115,5.8113,0;10.1619,2.4435,0;10.6634,1.5783,0;10.8452,2.2616,0;10.4815,.895,0;9.6164,.3935,0;10.2997,.2117,0;5.817,4.0761,0;9.2967,1.942,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;5.2057,.5084,0;-.4305,-1.7506,0;

Duplicates CHEMBL111543_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111543_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111543_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111543_s0_p7.sdf

Formula	C₂₄H₂₈N₃O₃
MW	406.5
InChIKey	DXFJLEXWZBCHSJ-FMFGJICZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	6.0378
PSA	99.6
MR	122.601
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.79216
PM7_Total_Energy_ev	-4764.23019
PM7_Electronic_Energy_ev	-39420.23313
PM7_Dipole_Debye	34.66353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.343
PM7_LUMO_Energy_ev	-4.908
PM7_COSMO_Area_square_ang	452.47
PM7_COSMO_Volue_cubic_ang	502.67
PM7_Electron_Affinity_ev	4.908
PM7_Ionization_Energy_ev	10.343
PM7_Energy_Gap_ev	5.435
PM7_Global_Hardness_ev	2.7175
PM7_Global_Softness_ev	0.36798528058877644
PM7_Chemical_Potential_ev	-7.6255
PM7_Electronigativity_ev	7.6255
PM7_Back_Donation_Energy_ev	-0.679375
PM7_Electrophilicity_ev	10.69885009199632
OPENEYE_Name	[amino-[6-[(3,5-diisopropoxyphenyl)carbamoyl]-2-naphthyl]methylene]ammonium
SMILES	c1cc(cc2c1cc(cc2)C(=O)Nc3cc(cc(c3)OC(C)C)OC(C)C)C(=[NH2+])N
Canonical_SMILES	CC(Oc1cc(cc(c1)OC(C)C)NC(=O)c1ccc2c(c1)ccc(c2)C(=[NH2])N)C
InChI	1/C24H27N3O3/c1-14(2)29-21-11-20(12-22(13-21)30-15(3)4)27-24(28)19-8-6-16-9-18(23(25)26)7-5-17(16)10-19/h5-15H,1-4H3,(H3,25,26)(H,27,28)/p+1/fC24H28N3O3/h27H,25-26H2/q+1
InChI_3D	1S/C24H28N3O3/c1-14(2)29-21-11-20(12-22(13-21)30-15(3)4)27-24(28)19-8-6-16-9-18(23(25)26)7-5-17(16)10-19/h5-15H,25-26H2,1-4H3,(H,27,28)
AuxInfo	1/1/N:19,20,21,22,1,2,3,4,5,6,7,8,9,23,24,10,11,12,13,14,15,16,17,18,25,26,27,28,29,30/E:(1,2,3,4)(11,12)(14,15)(21,22)(25,26)(29,30)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s2s5;s1s6d10;s3d5;s4d6;d7s8;s7d9;d8s9;s12;s13;;;;;s19s20;s21s22;d17;s17;s14s18;d18;s15s23;s16s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s26;s27;s25;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;6.0726,2.5086,0;6.9428,1.0075,0;7.8077,2.5115,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;6.0714,1.5086,0;6.9364,3.0126,0;7.8154,1.5064,0;-.8653,-.5012,0;4.3394,1.5081,0;5.198,5.0071,0;6.5628,5.3775,0;10.4126,2.0109,0;10.0489,.6442,0;6.0656,4.5099,0;9.5475,1.5094,0;-.8639,-1.5012,0;-1.732,-.0025,0;5.2056,1.0084,0;4.3391,2.5081,0;6.9332,4.0126,0;8.6823,1.0079,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;5.6392,2.7579,0;6.9422,.5075,0;8.2396,2.7636,0;5.4466,5.4409,0;4.9493,4.5733,0;4.7642,5.2558,0;6.9966,5.1289,0;6.129,5.6261,0;6.8115,5.8113,0;10.1619,2.4435,0;10.6634,1.5783,0;10.8452,2.2616,0;10.4815,.895,0;9.6164,.3935,0;10.2997,.2117,0;5.817,4.0761,0;9.2967,1.942,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;5.2057,.5084,0;-.4305,-1.7506,0;
Duplicates	CHEMBL111543_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111543_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111543_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111543_s0_p7.sdf