CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187915_s0_p0 (2529855)

Formula C₃₃H₄₄N₂O₂

MW 500.72

InChIKey PJDXGSQRTZVALJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.48

logP 5.6815

PSA 32.78

MR 158.252

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.83638

PM7_Total_Energy_ev -5610.35637

PM7_Electronic_Energy_ev -63438.19506

PM7_Dipole_Debye 2.99401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.176

PM7_LUMO_Energy_ev 0.388

PM7_COSMO_Area_square_ang 490.73

PM7_COSMO_Volue_cubic_ang 656.04

PM7_Electron_Affinity_ev -0.388

PM7_Ionization_Energy_ev 8.176

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -3.894

PM7_Electronigativity_ev 3.894

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 1.770578701541336

OPENEYE_Name ethyl (1~{R},3~{R})-1-[3-[(3~{R},7~{S},10~{R})-3,7-diphenyl-10-azatricyclo[5.3.1.0^{3,8}]undecan-10-yl]propyl]piperidine-3-carboxylate

SMILES c1ccc(cc1)C23CCCC4(C2CN(C(C3)C4)CCCN5CCCC(C5)C(=O)OCC)c6ccccc6

Canonical_SMILES CCOC(=O)[C@@H]1CCCN(C1)CCCN1C[C@@H]2[C@@]3(C[C@H]1C[C@]2(CCC3)c1ccccc1)c1ccccc1

InChI 1/C33H44N2O2/c1-2-37-31(36)26-12-9-19-34(24-26)20-11-21-35-25-30-32(27-13-5-3-6-14-27)17-10-18-33(30,23-29(35)22-32)28-15-7-4-8-16-28/h3-8,13-16,26,29-30H,2,9-12,17-25H2,1H3

InChI_3D 1S/C33H44N2O2/c1-2-37-31(36)26-12-9-19-34(24-26)20-11-21-35-25-30-32(27-13-5-3-6-14-27)17-10-18-33(30,23-29(35)22-32)28-15-7-4-8-16-28/h3-8,13-16,26,29-30H,2,9-12,17-25H2,1H3/t26-,29-,30+,32-,33+/m1/s1

AuxInfo 1/0/N:29,33,1,2,3,4,5,6,15,14,30,16,7,8,9,10,17,18,21,31,32,19,20,22,23,24,11,12,26,25,13,27,28,34,35,36,37/E:(3,4)(5,6,7,8)(13,14,15,16)(17,18)(22,23)(27,28)(32,33)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s14;s14;;;s15;;;s13s16s22;s23;s19s20;s11s17s19s25;s12s18s20s25;;;s30;s30;s29;s21s22s31;s23s26s32;d13;s13s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;/rC:-3.2566,9.8906,0;5.4353,8.6634,0;-2.392,10.3931,0;-3.2595,8.8906,0;5.096,7.7227,0;4.7947,9.4313,0;-1.5215,9.8905,0;-2.389,8.388,0;4.1061,7.5481,0;3.8048,9.2568,0;-1.5155,8.8854,0;3.4555,8.3143,0;1.8525,.6702,0;.866,9.5104,0;-.8675,.4975,0;;0,9.0104,0;1.732,9.0104,0;3.0589,5.365,0;2.0741,7.0707,0;-.8675,1.5027,0;.8675,1.5027,0;.866,6.5104,0;.8675,.4975,0;.866,7.5104,0;2.4161,6.131,0;0,8.0104,0;1.732,8.0104,0;3.0077,2.7672,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;3.1804,1.7823,0;0,2.0104,0;0,6.0104,0;2.4945,-.0965,0;2.1954,1.6096,0;-3.6896,10.1406,0;5.9277,8.7502,0;-2.3927,10.8931,0;-3.6929,8.6412,0;5.418,7.3401,0;4.9664,9.9009,0;-1.0892,10.1418,0;-2.3905,7.888,0;3.9365,7.0778,0;3.4845,9.6407,0;.5446,9.8934,0;1.1874,9.8934,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-.4924,8.9236,0;-.171,9.4802,0;1.9031,9.4802,0;2.2245,8.9236,0;3.3803,5.748,0;3.4919,5.115,0;1.6042,6.8997,0;2.5439,7.2417,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.3584,6.5972,0;1.037,6.0406,0;1.0376,.0273,0;.866,8.0104,0;2.8491,6.381,0;3.5002,2.8536,0;2.5152,2.6809,0;2.9213,3.2597,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;3.2667,1.2898,0;3.6729,1.8686,0;

Duplicates CHEMBL5187915_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187915_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187915_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187915_s0_p0.sdf

Formula	C₃₃H₄₄N₂O₂
MW	500.72
InChIKey	PJDXGSQRTZVALJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.48
logP	5.6815
PSA	32.78
MR	158.252
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.83638
PM7_Total_Energy_ev	-5610.35637
PM7_Electronic_Energy_ev	-63438.19506
PM7_Dipole_Debye	2.99401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.176
PM7_LUMO_Energy_ev	0.388
PM7_COSMO_Area_square_ang	490.73
PM7_COSMO_Volue_cubic_ang	656.04
PM7_Electron_Affinity_ev	-0.388
PM7_Ionization_Energy_ev	8.176
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-3.894
PM7_Electronigativity_ev	3.894
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	1.770578701541336
OPENEYE_Name	ethyl (1~{R},3~{R})-1-[3-[(3~{R},7~{S},10~{R})-3,7-diphenyl-10-azatricyclo[5.3.1.0^{3,8}]undecan-10-yl]propyl]piperidine-3-carboxylate
SMILES	c1ccc(cc1)C23CCCC4(C2CN(C(C3)C4)CCCN5CCCC(C5)C(=O)OCC)c6ccccc6
Canonical_SMILES	CCOC(=O)[C@@H]1CCCN(C1)CCCN1C[C@@H]2[C@@]3(C[C@H]1C[C@]2(CCC3)c1ccccc1)c1ccccc1
InChI	1/C33H44N2O2/c1-2-37-31(36)26-12-9-19-34(24-26)20-11-21-35-25-30-32(27-13-5-3-6-14-27)17-10-18-33(30,23-29(35)22-32)28-15-7-4-8-16-28/h3-8,13-16,26,29-30H,2,9-12,17-25H2,1H3
InChI_3D	1S/C33H44N2O2/c1-2-37-31(36)26-12-9-19-34(24-26)20-11-21-35-25-30-32(27-13-5-3-6-14-27)17-10-18-33(30,23-29(35)22-32)28-15-7-4-8-16-28/h3-8,13-16,26,29-30H,2,9-12,17-25H2,1H3/t26-,29-,30+,32-,33+/m1/s1
AuxInfo	1/0/N:29,33,1,2,3,4,5,6,15,14,30,16,7,8,9,10,17,18,21,31,32,19,20,22,23,24,11,12,26,25,13,27,28,34,35,36,37/E:(3,4)(5,6,7,8)(13,14,15,16)(17,18)(22,23)(27,28)(32,33)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s14;s14;;;s15;;;s13s16s22;s23;s19s20;s11s17s19s25;s12s18s20s25;;;s30;s30;s29;s21s22s31;s23s26s32;d13;s13s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;/rC:-3.2566,9.8906,0;5.4353,8.6634,0;-2.392,10.3931,0;-3.2595,8.8906,0;5.096,7.7227,0;4.7947,9.4313,0;-1.5215,9.8905,0;-2.389,8.388,0;4.1061,7.5481,0;3.8048,9.2568,0;-1.5155,8.8854,0;3.4555,8.3143,0;1.8525,.6702,0;.866,9.5104,0;-.8675,.4975,0;;0,9.0104,0;1.732,9.0104,0;3.0589,5.365,0;2.0741,7.0707,0;-.8675,1.5027,0;.8675,1.5027,0;.866,6.5104,0;.8675,.4975,0;.866,7.5104,0;2.4161,6.131,0;0,8.0104,0;1.732,8.0104,0;3.0077,2.7672,0;0,4.0104,0;0,3.0104,0;0,5.0104,0;3.1804,1.7823,0;0,2.0104,0;0,6.0104,0;2.4945,-.0965,0;2.1954,1.6096,0;-3.6896,10.1406,0;5.9277,8.7502,0;-2.3927,10.8931,0;-3.6929,8.6412,0;5.418,7.3401,0;4.9664,9.9009,0;-1.0892,10.1418,0;-2.3905,7.888,0;3.9365,7.0778,0;3.4845,9.6407,0;.5446,9.8934,0;1.1874,9.8934,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-.4924,8.9236,0;-.171,9.4802,0;1.9031,9.4802,0;2.2245,8.9236,0;3.3803,5.748,0;3.4919,5.115,0;1.6042,6.8997,0;2.5439,7.2417,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.3584,6.5972,0;1.037,6.0406,0;1.0376,.0273,0;.866,8.0104,0;2.8491,6.381,0;3.5002,2.8536,0;2.5152,2.6809,0;2.9213,3.2597,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;3.2667,1.2898,0;3.6729,1.8686,0;
Duplicates	CHEMBL5187915_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187915_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187915_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187915_s0_p0.sdf