CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196864_p7 (2539706)

Formula C₂₉H₂₆N₃O

MW 432.54

InChIKey DRTMJXOVPWKHSS-WRPOXUAENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.73

logP 5.31158

PSA 50.23

MR 136.655

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 220.38292

PM7_Total_Energy_ev -4759.21

PM7_Electronic_Energy_ev -47372.55918

PM7_Dipole_Debye 13.41258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.17

PM7_LUMO_Energy_ev -4.145

PM7_COSMO_Area_square_ang 405.76

PM7_COSMO_Volue_cubic_ang 544.14

PM7_Electron_Affinity_ev 4.145

PM7_Ionization_Energy_ev 11.17

PM7_Energy_Gap_ev 7.025

PM7_Global_Hardness_ev 3.5125

PM7_Global_Softness_ev 0.2846975088967972

PM7_Chemical_Potential_ev -7.6575

PM7_Electronigativity_ev 7.6575

PM7_Back_Donation_Energy_ev -0.878125

PM7_Electrophilicity_ev 8.346947508896797

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

SMILES C(#N)c1cccc(c1)C[NH+]2CC3c4c(ccc(=O)n4CC(C3)C2)c5ccc6ccccc6c5

Canonical_SMILES N#Cc1cccc(c1)C[N@@H+]1C[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/p+1/fC29H26N3O/h31H/q+1

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/p+1/t22-,26+/m0/s1

AuxInfo 1/1/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/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:7.1223,5.2677,0;3.0679,-5.2232,0;2.0623,-5.2265,0;8.4092,2.9533,0;8.2329,3.9377,0;3.5629,-4.3537,0;1.5516,-4.3603,0;3.5583,-2.6178,0;3.0543,-1.7484,0;7.6391,2.3073,0;6.5241,3.6366,0;1.547,-2.627,0;7.2943,4.2826,0;3.0622,-3.4861,0;2.0565,-3.4907,0;2.0486,-1.753,0;6.6926,2.6457,0;.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;5.9264,2.0031,0;6.9502,6.2528,0;1.536,.8911,0;4.5856,.8785,0;.0134,1.7547,0;3.32,-5.655,0;1.8149,-5.6611,0;8.8793,2.7829,0;8.616,4.259,0;4.0629,-4.3522,0;1.0516,-4.3619,0;4.0582,-2.6162,0;3.3029,-1.3146,0;7.7272,1.8152,0;6.0548,3.8091,0;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;6.2477,1.62,0;5.6051,2.3862,0;4.9678,.5561,0;

Duplicates CHEMBL5196864_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196864_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196864_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196864_p7.sdf

Formula	C₂₉H₂₆N₃O
MW	432.54
InChIKey	DRTMJXOVPWKHSS-WRPOXUAENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.73
logP	5.31158
PSA	50.23
MR	136.655
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	220.38292
PM7_Total_Energy_ev	-4759.21
PM7_Electronic_Energy_ev	-47372.55918
PM7_Dipole_Debye	13.41258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.17
PM7_LUMO_Energy_ev	-4.145
PM7_COSMO_Area_square_ang	405.76
PM7_COSMO_Volue_cubic_ang	544.14
PM7_Electron_Affinity_ev	4.145
PM7_Ionization_Energy_ev	11.17
PM7_Energy_Gap_ev	7.025
PM7_Global_Hardness_ev	3.5125
PM7_Global_Softness_ev	0.2846975088967972
PM7_Chemical_Potential_ev	-7.6575
PM7_Electronigativity_ev	7.6575
PM7_Back_Donation_Energy_ev	-0.878125
PM7_Electrophilicity_ev	8.346947508896797
OPENEYE_Name	3-[[(1~{R},9~{R},11~{R})-3-(2-naphthyl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-11-yl]methyl]benzonitrile
SMILES	C(#N)c1cccc(c1)C[NH+]2CC3c4c(ccc(=O)n4CC(C3)C2)c5ccc6ccccc6c5
Canonical_SMILES	N#Cc1cccc(c1)C[N@@H+]1C[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/p+1/fC29H26N3O/h31H/q+1
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/p+1/t22-,26+/m0/s1
AuxInfo	1/1/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/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:7.1223,5.2677,0;3.0679,-5.2232,0;2.0623,-5.2265,0;8.4092,2.9533,0;8.2329,3.9377,0;3.5629,-4.3537,0;1.5516,-4.3603,0;3.5583,-2.6178,0;3.0543,-1.7484,0;7.6391,2.3073,0;6.5241,3.6366,0;1.547,-2.627,0;7.2943,4.2826,0;3.0622,-3.4861,0;2.0565,-3.4907,0;2.0486,-1.753,0;6.6926,2.6457,0;.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;5.9264,2.0031,0;6.9502,6.2528,0;1.536,.8911,0;4.5856,.8785,0;.0134,1.7547,0;3.32,-5.655,0;1.8149,-5.6611,0;8.8793,2.7829,0;8.616,4.259,0;4.0629,-4.3522,0;1.0516,-4.3619,0;4.0582,-2.6162,0;3.3029,-1.3146,0;7.7272,1.8152,0;6.0548,3.8091,0;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;6.2477,1.62,0;5.6051,2.3862,0;4.9678,.5561,0;
Duplicates	CHEMBL5196864_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196864_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196864_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196864_p7.sdf