CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192049_p0 (2534405)

Formula C₃₁H₂₉N₃O

MW 459.59

InChIKey YATYWMOJLKTXCL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 69

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 1

XLogP3 0

XLogP 5.78

logP 5.66158

PSA 49.03

MR 144.929

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.62305

PM7_Total_Energy_ev -5051.79184

PM7_Electronic_Energy_ev -52461.90299

PM7_Dipole_Debye 5.02941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.646

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 429.5

PM7_COSMO_Volue_cubic_ang 583.03

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 8.646

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -4.7025

PM7_Electronigativity_ev 4.7025

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 2.803791841004184

OPENEYE_Name 3-[[(1~{R},9~{S},11~{R})-1,9-dimethyl-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)CN2CC3(c4c(ccc(=O)n4CC(C3)(C2)C)c5ccc6ccccc6c5)C

Canonical_SMILES N#Cc1cccc(c1)CN1C[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

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/t30-,31+/m0/s1

AuxInfo 1/0/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/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.6021,2.6058,0;3.4453,-5.8714,0;2.4396,-5.8747,0;8.0973,.0061,0;8.596,.873,0;3.9402,-5.0018,0;1.9289,-5.0085,0;3.9356,-3.2659,0;3.4316,-2.3966,0;7.0921,.0075,0;7.0945,1.7425,0;1.9243,-3.2752,0;8.0997,1.7411,0;3.4395,-4.1343,0;2.4338,-4.1389,0;2.4259,-2.4012,0;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;3.0709,-.9907,0;3.0702,3.5228,0;5.5856,.8771,0;9.1046,3.4704,0;1.536,.8911,0;4.5856,.8785,0;.0134,1.7547,0;3.6973,-6.3032,0;2.1923,-6.3092,0;8.3473,-.4268,0;9.096,.8723,0;4.4402,-5.0003,0;1.4289,-5.0101,0;4.4356,-3.2643,0;3.6802,-1.9628,0;6.8428,-.4259,0;6.8464,2.1766,0;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;5.5849,.3771,0;5.5863,1.3771,0;

Duplicates CHEMBL5192049_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192049_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192049_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192049_p0.sdf

Formula	C₃₁H₂₉N₃O
MW	459.59
InChIKey	YATYWMOJLKTXCL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	69
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	1
XLogP3	0
XLogP	5.78
logP	5.66158
PSA	49.03
MR	144.929
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.62305
PM7_Total_Energy_ev	-5051.79184
PM7_Electronic_Energy_ev	-52461.90299
PM7_Dipole_Debye	5.02941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.646
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	429.5
PM7_COSMO_Volue_cubic_ang	583.03
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	8.646
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-4.7025
PM7_Electronigativity_ev	4.7025
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	2.803791841004184
OPENEYE_Name	3-[[(1~{R},9~{S},11~{R})-1,9-dimethyl-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)CN2CC3(c4c(ccc(=O)n4CC(C3)(C2)C)c5ccc6ccccc6c5)C
Canonical_SMILES	N#Cc1cccc(c1)CN1C[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
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/t30-,31+/m0/s1
AuxInfo	1/0/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/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:8.6021,2.6058,0;3.4453,-5.8714,0;2.4396,-5.8747,0;8.0973,.0061,0;8.596,.873,0;3.9402,-5.0018,0;1.9289,-5.0085,0;3.9356,-3.2659,0;3.4316,-2.3966,0;7.0921,.0075,0;7.0945,1.7425,0;1.9243,-3.2752,0;8.0997,1.7411,0;3.4395,-4.1343,0;2.4338,-4.1389,0;2.4259,-2.4012,0;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;3.0709,-.9907,0;3.0702,3.5228,0;5.5856,.8771,0;9.1046,3.4704,0;1.536,.8911,0;4.5856,.8785,0;.0134,1.7547,0;3.6973,-6.3032,0;2.1923,-6.3092,0;8.3473,-.4268,0;9.096,.8723,0;4.4402,-5.0003,0;1.4289,-5.0101,0;4.4356,-3.2643,0;3.6802,-1.9628,0;6.8428,-.4259,0;6.8464,2.1766,0;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;5.5849,.3771,0;5.5863,1.3771,0;
Duplicates	CHEMBL5192049_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192049_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192049_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192049_p0.sdf