CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110027_s0_p7 (10815)

Formula C₂₄H₂₀N₃O₂

MW 382.44

InChIKey OYUCVZZYEOAVJY-WYVKLTPZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 6.2557

PSA 90.37

MR 116.905

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 176.81707

PM7_Total_Energy_ev -4359.61945

PM7_Electronic_Energy_ev -34323.42052

PM7_Dipole_Debye 35.20763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.475

PM7_LUMO_Energy_ev -4.952

PM7_COSMO_Area_square_ang 408.52

PM7_COSMO_Volue_cubic_ang 457.44

PM7_Electron_Affinity_ev 4.952

PM7_Ionization_Energy_ev 10.475

PM7_Energy_Gap_ev 5.523

PM7_Global_Hardness_ev 2.7615

PM7_Global_Softness_ev 0.3621220351258374

PM7_Chemical_Potential_ev -7.7135

PM7_Electronigativity_ev 7.7135

PM7_Back_Donation_Energy_ev -0.690375

PM7_Electrophilicity_ev 10.772783315227231

OPENEYE_Name [amino-[6-[(3-phenoxyphenyl)carbamoyl]-2-naphthyl]methylene]ammonium

SMILES c1ccc(cc1)Oc2cccc(c2)NC(=O)c3ccc4cc(ccc4c3)C(=[NH2+])N

Canonical_SMILES O=C(c1ccc2c(c1)ccc(c2)C(=[NH2])N)Nc1cccc(c1)Oc1ccccc1

InChI 1/C24H19N3O2/c25-23(26)18-11-9-17-14-19(12-10-16(17)13-18)24(28)27-20-5-4-8-22(15-20)29-21-6-2-1-3-7-21/h1-15H,(H3,25,26)(H,27,28)/p+1/fC24H20N3O2/h27H,25-26H2/q+1

InChI_3D 1S/C24H20N3O2/c25-23(26)18-11-9-17-14-19(12-10-16(17)13-18)24(28)27-20-5-4-8-22(15-20)29-21-6-2-1-3-7-21/h1-15H,25-26H2,(H,27,28)

AuxInfo 1/1/N:1,2,3,4,9,10,11,12,5,6,7,8,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29/E:(2,3)(6,7)(25,26)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;d6;d4;s2;d3;s4;;;;s6s13;s5s14d16;s7d13;s8d14;s9d15;d10s11;d12s15;s18;s19;d23;s23;s20s24;d24;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s26;s26;s27;s25;/rC:7.8223,-1.2527,0;6.954,-.7567,0;8.689,-.7537,0;6.0699,4.5124,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;5.2062,4.0084,0;6.9522,.2485,0;8.6872,.2515,0;6.9413,4.0113,0;.8679,-.4978,0;2.6012,1.5124,0;6.0764,2.5073,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;5.205,3.0084,0;7.8189,.7577,0;6.949,3.0062,0;-.8653,-.5012,0;4.3394,1.5081,0;-.8639,-1.5012,0;-1.732,-.0025,0;4.3391,2.5081,0;5.2056,1.0084,0;7.8159,2.5077,0;7.8232,-1.7527,0;6.5218,-1.0081,0;9.1221,-1.0036,0;6.0683,5.0124,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;4.7728,4.2577,0;6.5181,.4965,0;9.1206,.5009,0;7.3732,4.2633,0;.8677,-.9978,0;2.5999,2.0124,0;6.0758,2.0073,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;3.906,2.758,0;-.4305,-1.7506,0;

Duplicates CHEMBL110027_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110027_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110027_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110027_s0_p7.sdf

Formula	C₂₄H₂₀N₃O₂
MW	382.44
InChIKey	OYUCVZZYEOAVJY-WYVKLTPZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	6.2557
PSA	90.37
MR	116.905
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	176.81707
PM7_Total_Energy_ev	-4359.61945
PM7_Electronic_Energy_ev	-34323.42052
PM7_Dipole_Debye	35.20763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.475
PM7_LUMO_Energy_ev	-4.952
PM7_COSMO_Area_square_ang	408.52
PM7_COSMO_Volue_cubic_ang	457.44
PM7_Electron_Affinity_ev	4.952
PM7_Ionization_Energy_ev	10.475
PM7_Energy_Gap_ev	5.523
PM7_Global_Hardness_ev	2.7615
PM7_Global_Softness_ev	0.3621220351258374
PM7_Chemical_Potential_ev	-7.7135
PM7_Electronigativity_ev	7.7135
PM7_Back_Donation_Energy_ev	-0.690375
PM7_Electrophilicity_ev	10.772783315227231
OPENEYE_Name	[amino-[6-[(3-phenoxyphenyl)carbamoyl]-2-naphthyl]methylene]ammonium
SMILES	c1ccc(cc1)Oc2cccc(c2)NC(=O)c3ccc4cc(ccc4c3)C(=[NH2+])N
Canonical_SMILES	O=C(c1ccc2c(c1)ccc(c2)C(=[NH2])N)Nc1cccc(c1)Oc1ccccc1
InChI	1/C24H19N3O2/c25-23(26)18-11-9-17-14-19(12-10-16(17)13-18)24(28)27-20-5-4-8-22(15-20)29-21-6-2-1-3-7-21/h1-15H,(H3,25,26)(H,27,28)/p+1/fC24H20N3O2/h27H,25-26H2/q+1
InChI_3D	1S/C24H20N3O2/c25-23(26)18-11-9-17-14-19(12-10-16(17)13-18)24(28)27-20-5-4-8-22(15-20)29-21-6-2-1-3-7-21/h1-15H,25-26H2,(H,27,28)
AuxInfo	1/1/N:1,2,3,4,9,10,11,12,5,6,7,8,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29/E:(2,3)(6,7)(25,26)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;d6;d4;s2;d3;s4;;;;s6s13;s5s14d16;s7d13;s8d14;s9d15;d10s11;d12s15;s18;s19;d23;s23;s20s24;d24;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s26;s26;s27;s25;/rC:7.8223,-1.2527,0;6.954,-.7567,0;8.689,-.7537,0;6.0699,4.5124,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;5.2062,4.0084,0;6.9522,.2485,0;8.6872,.2515,0;6.9413,4.0113,0;.8679,-.4978,0;2.6012,1.5124,0;6.0764,2.5073,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;5.205,3.0084,0;7.8189,.7577,0;6.949,3.0062,0;-.8653,-.5012,0;4.3394,1.5081,0;-.8639,-1.5012,0;-1.732,-.0025,0;4.3391,2.5081,0;5.2056,1.0084,0;7.8159,2.5077,0;7.8232,-1.7527,0;6.5218,-1.0081,0;9.1221,-1.0036,0;6.0683,5.0124,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;4.7728,4.2577,0;6.5181,.4965,0;9.1206,.5009,0;7.3732,4.2633,0;.8677,-.9978,0;2.5999,2.0124,0;6.0758,2.0073,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;3.906,2.758,0;-.4305,-1.7506,0;
Duplicates	CHEMBL110027_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110027_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110027_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110027_s0_p7.sdf