CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192049_p7 (2534406)

Formula C₃₁H₃₀N₃O

MW 460.6

InChIKey YATYWMOJLKTXCL-KMPPAWEGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 70

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 1

XLogP3 0

XLogP 5.78

logP 5.87578

PSA 50.23

MR 145.892

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 208.44813

PM7_Total_Energy_ev -5059.11063

PM7_Electronic_Energy_ev -53247.1489

PM7_Dipole_Debye 10.06934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.066

PM7_LUMO_Energy_ev -4.069

PM7_COSMO_Area_square_ang 426.39

PM7_COSMO_Volue_cubic_ang 585.67

PM7_Electron_Affinity_ev 4.069

PM7_Ionization_Energy_ev 11.066

PM7_Energy_Gap_ev 6.997

PM7_Global_Hardness_ev 3.4985

PM7_Global_Softness_ev 0.28583678719451194

PM7_Chemical_Potential_ev -7.5675

PM7_Electronigativity_ev 7.5675

PM7_Back_Donation_Energy_ev -0.874625

PM7_Electrophilicity_ev 8.184515685293697

OPENEYE_Name 3-[[(1~{R},9~{R},11~{R})-1,9-dimethyl-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+]2CC3(c4c(ccc(=O)n4CC(C3)(C2)C)c5ccc6ccccc6c5)C

Canonical_SMILES N#Cc1cccc(c1)C[N@@H+]1C[C@@]2(C)Cn3c([C@@](C1)(C2)C)c(ccc3=O)c1ccc2c(c1)cccc2

InChI 1/C31H29N3O/c1-30-18-31(2,21-33(19-30)17-23-7-5-6-22(14-23)16-32)29-27(12-13-28(35)34(29)20-30)26-11-10-24-8-3-4-9-25(24)15-26/h3-15H,17-21H2,1-2H3/p+1/fC31H30N3O/h33H/q+1

InChI_3D 1S/C31H29N3O/c1-30-18-31(2,21-33(19-30)17-23-7-5-6-22(14-23)16-32)29-27(12-13-28(35)34(29)20-30)26-11-10-24-8-3-4-9-25(24)15-26/h3-15H,17-21H2,1-2H3/p+1/t30-,31+/m0/s1

AuxInfo 1/1/N:30,29,2,3,4,5,10,6,7,8,9,18,19,11,12,1,31,23,26,25,24,13,17,14,15,16,20,22,21,28,27,32,34,33,35/F:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;;d8;s4;;;s1s5d11;d6s8;d7s12s14;s9d12;d10s11;;d18;s16s18;d20;s19;;;;;s21s23s24;s23s25s26;s27;s28;s17;t1;s21s22s25;s24s26s31;d22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s19;s23;s23;s24;s24;s25;s25;s26;s26;s29;s29;s29;s30;s30;s30;s31;s31;s34;/rC:7.1223,5.2677,0;3.4453,-5.8714,0;2.4396,-5.8747,0;8.4092,2.9533,0;8.2329,3.9377,0;3.9402,-5.0018,0;1.9289,-5.0085,0;3.9356,-3.2659,0;3.4316,-2.3966,0;7.6391,2.3073,0;6.5241,3.6366,0;1.9243,-3.2752,0;7.2943,4.2826,0;3.4395,-4.1343,0;2.4338,-4.1389,0;2.4259,-2.4012,0;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;3.0709,-.9907,0;3.0702,3.5228,0;5.9264,2.0031,0;6.9502,6.2528,0;1.536,.8911,0;4.5856,.8785,0;.0134,1.7547,0;3.6973,-6.3032,0;2.1923,-6.3092,0;8.8793,2.7829,0;8.616,4.259,0;4.4402,-5.0003,0;1.4289,-5.0101,0;4.4356,-3.2643,0;3.6802,-1.9628,0;7.7272,1.8152,0;6.0548,3.8091,0;1.4243,-3.2782,0;.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;3.5709,-.9914,0;2.5709,-.99,0;3.0702,-1.4907,0;3.5702,3.5204,0;2.5702,3.5252,0;3.0726,4.0228,0;6.2477,1.62,0;5.6051,2.3862,0;4.9678,.5561,0;

Duplicates CHEMBL5192049_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192049_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192049_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192049_p7.sdf

Formula	C₃₁H₃₀N₃O
MW	460.6
InChIKey	YATYWMOJLKTXCL-KMPPAWEGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	70
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	1
XLogP3	0
XLogP	5.78
logP	5.87578
PSA	50.23
MR	145.892
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	208.44813
PM7_Total_Energy_ev	-5059.11063
PM7_Electronic_Energy_ev	-53247.1489
PM7_Dipole_Debye	10.06934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.066
PM7_LUMO_Energy_ev	-4.069
PM7_COSMO_Area_square_ang	426.39
PM7_COSMO_Volue_cubic_ang	585.67
PM7_Electron_Affinity_ev	4.069
PM7_Ionization_Energy_ev	11.066
PM7_Energy_Gap_ev	6.997
PM7_Global_Hardness_ev	3.4985
PM7_Global_Softness_ev	0.28583678719451194
PM7_Chemical_Potential_ev	-7.5675
PM7_Electronigativity_ev	7.5675
PM7_Back_Donation_Energy_ev	-0.874625
PM7_Electrophilicity_ev	8.184515685293697
OPENEYE_Name	3-[[(1~{R},9~{R},11~{R})-1,9-dimethyl-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+]2CC3(c4c(ccc(=O)n4CC(C3)(C2)C)c5ccc6ccccc6c5)C
Canonical_SMILES	N#Cc1cccc(c1)C[N@@H+]1C[C@@]2(C)Cn3c([C@@](C1)(C2)C)c(ccc3=O)c1ccc2c(c1)cccc2
InChI	1/C31H29N3O/c1-30-18-31(2,21-33(19-30)17-23-7-5-6-22(14-23)16-32)29-27(12-13-28(35)34(29)20-30)26-11-10-24-8-3-4-9-25(24)15-26/h3-15H,17-21H2,1-2H3/p+1/fC31H30N3O/h33H/q+1
InChI_3D	1S/C31H29N3O/c1-30-18-31(2,21-33(19-30)17-23-7-5-6-22(14-23)16-32)29-27(12-13-28(35)34(29)20-30)26-11-10-24-8-3-4-9-25(24)15-26/h3-15H,17-21H2,1-2H3/p+1/t30-,31+/m0/s1
AuxInfo	1/1/N:30,29,2,3,4,5,10,6,7,8,9,18,19,11,12,1,31,23,26,25,24,13,17,14,15,16,20,22,21,28,27,32,34,33,35/F:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;;d8;s4;;;s1s5d11;d6s8;d7s12s14;s9d12;d10s11;;d18;s16s18;d20;s19;;;;;s21s23s24;s23s25s26;s27;s28;s17;t1;s21s22s25;s24s26s31;d22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s19;s23;s23;s24;s24;s25;s25;s26;s26;s29;s29;s29;s30;s30;s30;s31;s31;s34;/rC:7.1223,5.2677,0;3.4453,-5.8714,0;2.4396,-5.8747,0;8.4092,2.9533,0;8.2329,3.9377,0;3.9402,-5.0018,0;1.9289,-5.0085,0;3.9356,-3.2659,0;3.4316,-2.3966,0;7.6391,2.3073,0;6.5241,3.6366,0;1.9243,-3.2752,0;7.2943,4.2826,0;3.4395,-4.1343,0;2.4338,-4.1389,0;2.4259,-2.4012,0;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;3.0709,-.9907,0;3.0702,3.5228,0;5.9264,2.0031,0;6.9502,6.2528,0;1.536,.8911,0;4.5856,.8785,0;.0134,1.7547,0;3.6973,-6.3032,0;2.1923,-6.3092,0;8.8793,2.7829,0;8.616,4.259,0;4.4402,-5.0003,0;1.4289,-5.0101,0;4.4356,-3.2643,0;3.6802,-1.9628,0;7.7272,1.8152,0;6.0548,3.8091,0;1.4243,-3.2782,0;.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;3.5709,-.9914,0;2.5709,-.99,0;3.0702,-1.4907,0;3.5702,3.5204,0;2.5702,3.5252,0;3.0726,4.0228,0;6.2477,1.62,0;5.6051,2.3862,0;4.9678,.5561,0;
Duplicates	CHEMBL5192049_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192049_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192049_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192049_p7.sdf