CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196864_p0 (2539705)

Formula C₂₉H₂₅N₃O

MW 431.54

InChIKey DRTMJXOVPWKHSS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 5.09738

PSA 49.03

MR 135.692

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.30976

PM7_Total_Energy_ev -4751.94074

PM7_Electronic_Energy_ev -46685.98297

PM7_Dipole_Debye 10.02478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev -0.802

PM7_COSMO_Area_square_ang 405.28

PM7_COSMO_Volue_cubic_ang 541.02

PM7_Electron_Affinity_ev 0.802

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 7.83

PM7_Global_Hardness_ev 3.915

PM7_Global_Softness_ev 0.2554278416347382

PM7_Chemical_Potential_ev -4.717

PM7_Electronigativity_ev 4.717

PM7_Back_Donation_Energy_ev -0.97875

PM7_Electrophilicity_ev 2.841646104725415

OPENEYE_Name 3-[[(1~{R},9~{S},11~{R})-3-(2-naphthyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-11-yl]methyl]benzonitrile

SMILES C(#N)c1cccc(c1)CN2CC3c4c(ccc(=O)n4CC(C3)C2)c5ccc6ccccc6c5

Canonical_SMILES N#Cc1cccc(c1)CN1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1c1ccc2c(c1)cccc2

InChI 1/C29H25N3O/c30-15-20-4-3-5-21(12-20)16-31-17-22-13-26(19-31)29-27(10-11-28(33)32(29)18-22)25-9-8-23-6-1-2-7-24(23)14-25/h1-12,14,22,26H,13,16-19H2

InChI_3D 1S/C29H25N3O/c30-15-20-4-3-5-21(12-20)16-31-17-22-13-26(19-31)29-27(10-11-28(33)32(29)18-22)25-9-8-23-6-1-2-7-24(23)14-25/h1-12,14,22,26H,13,16-19H2/t22-,26+/m0/s1

AuxInfo 1/0/N:2,3,4,5,10,6,7,8,9,18,19,11,23,12,1,29,26,25,24,13,17,28,14,15,16,27,20,22,21,30,32,31,33/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;;d8;s4;;;s1s5d11;d6s8;d7s12s14;s9d12;d10s11;;d18;s16s18;d20;s19;;;;;s21s23s24;s23s25s26;s17;t1;s21s22s25;s24s26s29;d22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s19;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;/rC:8.6021,2.6058,0;3.0679,-5.2232,0;2.0623,-5.2265,0;8.0973,.0061,0;8.596,.873,0;3.5629,-4.3537,0;1.5516,-4.3603,0;3.5583,-2.6178,0;3.0543,-1.7484,0;7.0921,.0075,0;7.0945,1.7425,0;1.547,-2.627,0;8.0997,1.7411,0;3.0622,-3.4861,0;2.0565,-3.4907,0;2.0486,-1.753,0;6.5856,.8757,0;.5157,-.889,0;;1.5455,-.8888,0;2.0517,.0022,0;.514,.889,0;3.5672,.8861,0;4.0723,-.0006,0;2.0411,1.7728,0;4.0723,1.7632,0;3.0724,.0093,0;3.0619,1.7728,0;5.5856,.8771,0;9.1046,3.4704,0;1.536,.8911,0;4.5856,.8785,0;.0134,1.7547,0;3.32,-5.655,0;1.8149,-5.6611,0;8.3473,-.4268,0;9.096,.8723,0;4.0629,-4.3522,0;1.0516,-4.3619,0;4.0582,-2.6162,0;3.3029,-1.3146,0;6.8428,-.4259,0;6.8464,2.1766,0;1.047,-2.63,0;.2662,-1.3223,0;-.5,-.0004,0;3.9504,1.2073,0;3.9517,.5665,0;4.541,-.1747,0;3.9814,-.4923,0;1.5709,1.9428,0;2.1274,2.2653,0;3.9882,2.2561,0;4.5424,1.9334,0;2.8188,.4402,0;3.0643,2.2728,0;5.5849,.3771,0;5.5863,1.3771,0;

Duplicates CHEMBL5196864_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196864_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196864_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196864_p0.sdf

Formula	C₂₉H₂₅N₃O
MW	431.54
InChIKey	DRTMJXOVPWKHSS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	5.09738
PSA	49.03
MR	135.692
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.30976
PM7_Total_Energy_ev	-4751.94074
PM7_Electronic_Energy_ev	-46685.98297
PM7_Dipole_Debye	10.02478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	-0.802
PM7_COSMO_Area_square_ang	405.28
PM7_COSMO_Volue_cubic_ang	541.02
PM7_Electron_Affinity_ev	0.802
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	7.83
PM7_Global_Hardness_ev	3.915
PM7_Global_Softness_ev	0.2554278416347382
PM7_Chemical_Potential_ev	-4.717
PM7_Electronigativity_ev	4.717
PM7_Back_Donation_Energy_ev	-0.97875
PM7_Electrophilicity_ev	2.841646104725415
OPENEYE_Name	3-[[(1~{R},9~{S},11~{R})-3-(2-naphthyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-11-yl]methyl]benzonitrile
SMILES	C(#N)c1cccc(c1)CN2CC3c4c(ccc(=O)n4CC(C3)C2)c5ccc6ccccc6c5
Canonical_SMILES	N#Cc1cccc(c1)CN1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1c1ccc2c(c1)cccc2
InChI	1/C29H25N3O/c30-15-20-4-3-5-21(12-20)16-31-17-22-13-26(19-31)29-27(10-11-28(33)32(29)18-22)25-9-8-23-6-1-2-7-24(23)14-25/h1-12,14,22,26H,13,16-19H2
InChI_3D	1S/C29H25N3O/c30-15-20-4-3-5-21(12-20)16-31-17-22-13-26(19-31)29-27(10-11-28(33)32(29)18-22)25-9-8-23-6-1-2-7-24(23)14-25/h1-12,14,22,26H,13,16-19H2/t22-,26+/m0/s1
AuxInfo	1/0/N:2,3,4,5,10,6,7,8,9,18,19,11,23,12,1,29,26,25,24,13,17,28,14,15,16,27,20,22,21,30,32,31,33/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;;d8;s4;;;s1s5d11;d6s8;d7s12s14;s9d12;d10s11;;d18;s16s18;d20;s19;;;;;s21s23s24;s23s25s26;s17;t1;s21s22s25;s24s26s29;d22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s19;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;/rC:8.6021,2.6058,0;3.0679,-5.2232,0;2.0623,-5.2265,0;8.0973,.0061,0;8.596,.873,0;3.5629,-4.3537,0;1.5516,-4.3603,0;3.5583,-2.6178,0;3.0543,-1.7484,0;7.0921,.0075,0;7.0945,1.7425,0;1.547,-2.627,0;8.0997,1.7411,0;3.0622,-3.4861,0;2.0565,-3.4907,0;2.0486,-1.753,0;6.5856,.8757,0;.5157,-.889,0;;1.5455,-.8888,0;2.0517,.0022,0;.514,.889,0;3.5672,.8861,0;4.0723,-.0006,0;2.0411,1.7728,0;4.0723,1.7632,0;3.0724,.0093,0;3.0619,1.7728,0;5.5856,.8771,0;9.1046,3.4704,0;1.536,.8911,0;4.5856,.8785,0;.0134,1.7547,0;3.32,-5.655,0;1.8149,-5.6611,0;8.3473,-.4268,0;9.096,.8723,0;4.0629,-4.3522,0;1.0516,-4.3619,0;4.0582,-2.6162,0;3.3029,-1.3146,0;6.8428,-.4259,0;6.8464,2.1766,0;1.047,-2.63,0;.2662,-1.3223,0;-.5,-.0004,0;3.9504,1.2073,0;3.9517,.5665,0;4.541,-.1747,0;3.9814,-.4923,0;1.5709,1.9428,0;2.1274,2.2653,0;3.9882,2.2561,0;4.5424,1.9334,0;2.8188,.4402,0;3.0643,2.2728,0;5.5849,.3771,0;5.5863,1.3771,0;
Duplicates	CHEMBL5196864_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196864_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196864_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196864_p0.sdf