CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107867_s0 (8419)

Formula C₂₃H₂₀N₂O

MW 340.42

InChIKey IIQBXRMRMZEDNV-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 4.6364

PSA 41.99

MR 102.842

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.73996

PM7_Total_Energy_ev -3762.50393

PM7_Electronic_Energy_ev -31807.14222

PM7_Dipole_Debye 1.01446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.305

PM7_LUMO_Energy_ev -0.252

PM7_COSMO_Area_square_ang 348.72

PM7_COSMO_Volue_cubic_ang 414.19

PM7_Electron_Affinity_ev 0.252

PM7_Ionization_Energy_ev 9.305

PM7_Energy_Gap_ev 9.053

PM7_Global_Hardness_ev 4.5265

PM7_Global_Softness_ev 0.22092124157737766

PM7_Chemical_Potential_ev -4.7785

PM7_Electronigativity_ev 4.7785

PM7_Back_Donation_Energy_ev -1.131625

PM7_Electrophilicity_ev 2.522264691262565

OPENEYE_Name (15~{R},16~{S})-16-methyl-~{N}-(2-pyridyl)tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

SMILES c1ccc2c(c1)C3c4ccccc4C2C(C3C(=O)Nc5ccccn5)C

Canonical_SMILES O=C([C@H]1[C@@H]2c3ccccc3[C@H]([C@@H]1C)c1c2cccc1)Nc1ccccn1

InChI 1/C23H20N2O/c1-14-20-15-8-2-4-10-17(15)22(18-11-5-3-9-16(18)20)21(14)23(26)25-19-12-6-7-13-24-19/h2-14,20-22H,1H3,(H,24,25,26)/f/h25H

InChI_3D 1S/C23H20N2O/c1-14-20-15-8-2-4-10-17(15)22(18-11-5-3-9-16(18)20)21(14)23(26)25-19-12-6-7-13-24-19/h2-14,20-22H,1H3,(H,24,25,26)/t14-,20-,21+,22+/m0/s1

AuxInfo 1/1/N:23,3,4,1,2,5,6,9,10,7,8,11,12,22,15,16,13,14,17,20,21,19,18,24,25,26/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s1;s2;s3;s4;s5;s6;d7;d8;d9s13;d10s14;d11;;s13s14;s15s16;s18s19;s20s21;s22;d12s17;s17s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s21;s22;s23;s23;s23;s25;/rC:-2.3016,7.2789,0;2.9926,2.3034,0;-1.3421,8.3028,0;3.9562,3.3232,0;;-.8675,.4975,0;-1.8967,5.9328,0;1.6294,2.6318,0;.0223,7.9804,0;3.557,4.6713,0;.8675,.4975,0;-.8675,1.5027,0;-.5325,5.6209,0;1.2303,3.9688,0;.427,6.6448,0;2.1942,4.9885,0;.8675,1.5027,0;2.3886,3.3732,0;-.1238,4.2862,0;1.7952,6.3338,0;.8756,4.2527,0;1.8557,5.2572,0;2.8101,5.5559,0;0,2.0104,0;2.3856,2.3732,0;3.2561,3.8707,0;-2.7884,7.3931,0;3.135,1.8241,0;-1.4865,8.7815,0;4.4425,3.207,0;0,-.5,0;-1.3001,.2469,0;-2.2381,5.5675,0;1.2855,2.2689,0;.3647,8.3448,0;3.8999,5.0351,0;1.3001,.2469,0;-1.3012,1.7514,0;-.4653,3.921,0;2.1371,6.6986,0;.7374,3.7722,0;2.1173,4.8311,0;2.6607,6.0331,0;2.9594,5.0788,0;3.2872,5.7053,0;2.8179,2.1219,0;

Duplicates CHEMBL107867_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107867_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107867_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107867_s0.sdf

Formula	C₂₃H₂₀N₂O
MW	340.42
InChIKey	IIQBXRMRMZEDNV-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	4.6364
PSA	41.99
MR	102.842
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.73996
PM7_Total_Energy_ev	-3762.50393
PM7_Electronic_Energy_ev	-31807.14222
PM7_Dipole_Debye	1.01446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.305
PM7_LUMO_Energy_ev	-0.252
PM7_COSMO_Area_square_ang	348.72
PM7_COSMO_Volue_cubic_ang	414.19
PM7_Electron_Affinity_ev	0.252
PM7_Ionization_Energy_ev	9.305
PM7_Energy_Gap_ev	9.053
PM7_Global_Hardness_ev	4.5265
PM7_Global_Softness_ev	0.22092124157737766
PM7_Chemical_Potential_ev	-4.7785
PM7_Electronigativity_ev	4.7785
PM7_Back_Donation_Energy_ev	-1.131625
PM7_Electrophilicity_ev	2.522264691262565
OPENEYE_Name	(15~{R},16~{S})-16-methyl-~{N}-(2-pyridyl)tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILES	c1ccc2c(c1)C3c4ccccc4C2C(C3C(=O)Nc5ccccn5)C
Canonical_SMILES	O=C([C@H]1[C@@H]2c3ccccc3[C@H]([C@@H]1C)c1c2cccc1)Nc1ccccn1
InChI	1/C23H20N2O/c1-14-20-15-8-2-4-10-17(15)22(18-11-5-3-9-16(18)20)21(14)23(26)25-19-12-6-7-13-24-19/h2-14,20-22H,1H3,(H,24,25,26)/f/h25H
InChI_3D	1S/C23H20N2O/c1-14-20-15-8-2-4-10-17(15)22(18-11-5-3-9-16(18)20)21(14)23(26)25-19-12-6-7-13-24-19/h2-14,20-22H,1H3,(H,24,25,26)/t14-,20-,21+,22+/m0/s1
AuxInfo	1/1/N:23,3,4,1,2,5,6,9,10,7,8,11,12,22,15,16,13,14,17,20,21,19,18,24,25,26/E:(2,3)(4,5)(8,9)(10,11)(15,16)(17,18)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;d5;s1;s2;s3;s4;s5;s6;d7;d8;d9s13;d10s14;d11;;s13s14;s15s16;s18s19;s20s21;s22;d12s17;s17s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s21;s22;s23;s23;s23;s25;/rC:-2.3016,7.2789,0;2.9926,2.3034,0;-1.3421,8.3028,0;3.9562,3.3232,0;;-.8675,.4975,0;-1.8967,5.9328,0;1.6294,2.6318,0;.0223,7.9804,0;3.557,4.6713,0;.8675,.4975,0;-.8675,1.5027,0;-.5325,5.6209,0;1.2303,3.9688,0;.427,6.6448,0;2.1942,4.9885,0;.8675,1.5027,0;2.3886,3.3732,0;-.1238,4.2862,0;1.7952,6.3338,0;.8756,4.2527,0;1.8557,5.2572,0;2.8101,5.5559,0;0,2.0104,0;2.3856,2.3732,0;3.2561,3.8707,0;-2.7884,7.3931,0;3.135,1.8241,0;-1.4865,8.7815,0;4.4425,3.207,0;0,-.5,0;-1.3001,.2469,0;-2.2381,5.5675,0;1.2855,2.2689,0;.3647,8.3448,0;3.8999,5.0351,0;1.3001,.2469,0;-1.3012,1.7514,0;-.4653,3.921,0;2.1371,6.6986,0;.7374,3.7722,0;2.1173,4.8311,0;2.6607,6.0331,0;2.9594,5.0788,0;3.2872,5.7053,0;2.8179,2.1219,0;
Duplicates	CHEMBL107867_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107867_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107867_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107867_s0.sdf