CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108373 (8945)

Formula C₃₄H₃₆N₂O₂

MW 504.67

InChIKey MLYPEJAEERBLRW-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.27

logP 7.8013

PSA 55.12

MR 154.858

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.1253

PM7_Total_Energy_ev -5625.66433

PM7_Electronic_Energy_ev -59255.67854

PM7_Dipole_Debye 7.21423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.49

PM7_LUMO_Energy_ev -0.459

PM7_COSMO_Area_square_ang 491.02

PM7_COSMO_Volue_cubic_ang 646.76

PM7_Electron_Affinity_ev 0.459

PM7_Ionization_Energy_ev 8.49

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -4.4745

PM7_Electronigativity_ev 4.4745

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 2.4929834703025775

OPENEYE_Name 4-[13,13,16,16-tetramethyl-3-(3-pyridylmethyl)-3-azatetracyclo[8.8.0.0^{2,6}.0^{12,17}]octadeca-1(18),2(6),4,10,12(17)-pentaen-5-yl]benzoic acid

SMILES c1cc(cnc1)Cn2cc(c3c2-c4cc5c(cc4CCC3)C(CCC5(C)C)(C)C)c6ccc(cc6)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1cn(c2c1CCCc1c2cc2c(c1)C(C)(C)CCC2(C)C)Cc1cccnc1

InChI 1/C34H36N2O2/c1-33(2)14-15-34(3,4)30-18-27-25(17-29(30)33)8-5-9-26-28(23-10-12-24(13-11-23)32(37)38)21-36(31(26)27)20-22-7-6-16-35-19-22/h6-7,10-13,16-19,21H,5,8-9,14-15,20H2,1-4H3,(H,37,38)/f/h37H

InChI_3D 1S/C34H36N2O2/c1-33(2)14-15-34(3,4)30-18-27-25(17-29(30)33)8-5-9-26-28(23-10-12-24(13-11-23)32(37)38)21-36(31(26)27)20-22-7-6-16-35-19-22/h6-7,10-13,16-19,21H,5,8-9,14-15,20H2,1-4H3,(H,37,38)

AuxInfo 1/1/N:32,33,30,31,25,1,6,23,24,2,3,4,5,27,26,9,8,7,10,34,11,20,12,15,17,19,13,14,18,16,21,22,29,28,35,36,37,38/E:(1,2)(3,4)(10,11)(12,13)(37,38)/F:32,33,30,31,25,1,6,23,24,2,3,4,5,27,26,9,8,7,10,34,11,20,12,15,17,19,13,14,18,16,21,22,29,28,35,36,38,37/E:(1,2)(3,4)(10,11)(12,13)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s1;;;s2d3;d7;d11s12;s4d5;s7;d8s13;s8d16;s14;s6d10;s13d19;s15;s17;s19;s23s24;;s26;s16s26;s18s27;s28;s28;s29;s29;s20;d9s10;s11s21s34;d22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s38;/rC:-.8675,.4975,0;5.7281,-3.1022,0;4.1421,-3.8056,0;6.1356,-4.0211,0;4.5496,-4.7245,0;;3.4688,1.0249,0;5.217,1.9963,0;-.8675,1.5027,0;.8675,1.5027,0;3.3502,-1.8756,0;4.7334,-2.9991,0;4.3265,.5107,0;4.328,-2.085,0;5.5485,-4.8369,0;3.4852,2.0247,0;5.2006,.9964,0;4.3593,2.5104,0;4.8293,-1.2197,0;.8675,.4975,0;4.1612,-.4755,0;5.9539,-5.751,0;6.1253,.6159,0;5.8276,-1.1613,0;6.4044,-.3444,0;2.6439,3.5387,0;3.518,4.0245,0;2.6275,2.5389,0;4.3757,3.5103,0;2.2701,1.6049,0;.9093,2.871,0;5.0011,5.1447,0;5.3575,3.3205,0;2.3818,-.3797,0;0,2.0104,0;3.2471,-.881,0;5.3649,-6.5592,0;6.9482,-5.857,0;-1.3001,.2469,0;6.022,-2.6977,0;3.645,-3.7519,0;6.633,-4.0726,0;4.2539,-5.1277,0;0,-.5,0;3.0317,.782,0;5.654,2.2392,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9781,-2.2097,0;6.2079,1.109,0;6.6245,.645,0;6.2899,-1.3516,0;5.7449,-1.6544,0;6.8414,-.1016,0;6.7384,-.7165,0;2.1501,3.46,0;2.4806,4.0113,0;3.2029,4.4127,0;3.8456,4.4021,0;2.737,1.4262,0;1.8031,1.7836,0;2.0914,1.1379,0;.8144,2.3801,0;1.0042,3.3619,0;.4183,2.9659,0;5.4681,4.966,0;4.5341,5.3234,0;5.1798,5.6117,0;5.4524,3.8114,0;5.2626,2.8296,0;5.8484,3.2256,0;2.1311,-.8123,0;2.6324,.053,0;7.1509,-6.314,0;

Duplicates CHEMBL108373

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108373.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108373.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108373.sdf

Formula	C₃₄H₃₆N₂O₂
MW	504.67
InChIKey	MLYPEJAEERBLRW-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.27
logP	7.8013
PSA	55.12
MR	154.858
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.1253
PM7_Total_Energy_ev	-5625.66433
PM7_Electronic_Energy_ev	-59255.67854
PM7_Dipole_Debye	7.21423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.49
PM7_LUMO_Energy_ev	-0.459
PM7_COSMO_Area_square_ang	491.02
PM7_COSMO_Volue_cubic_ang	646.76
PM7_Electron_Affinity_ev	0.459
PM7_Ionization_Energy_ev	8.49
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-4.4745
PM7_Electronigativity_ev	4.4745
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	2.4929834703025775
OPENEYE_Name	4-[13,13,16,16-tetramethyl-3-(3-pyridylmethyl)-3-azatetracyclo[8.8.0.0^{2,6}.0^{12,17}]octadeca-1(18),2(6),4,10,12(17)-pentaen-5-yl]benzoic acid
SMILES	c1cc(cnc1)Cn2cc(c3c2-c4cc5c(cc4CCC3)C(CCC5(C)C)(C)C)c6ccc(cc6)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1cn(c2c1CCCc1c2cc2c(c1)C(C)(C)CCC2(C)C)Cc1cccnc1
InChI	1/C34H36N2O2/c1-33(2)14-15-34(3,4)30-18-27-25(17-29(30)33)8-5-9-26-28(23-10-12-24(13-11-23)32(37)38)21-36(31(26)27)20-22-7-6-16-35-19-22/h6-7,10-13,16-19,21H,5,8-9,14-15,20H2,1-4H3,(H,37,38)/f/h37H
InChI_3D	1S/C34H36N2O2/c1-33(2)14-15-34(3,4)30-18-27-25(17-29(30)33)8-5-9-26-28(23-10-12-24(13-11-23)32(37)38)21-36(31(26)27)20-22-7-6-16-35-19-22/h6-7,10-13,16-19,21H,5,8-9,14-15,20H2,1-4H3,(H,37,38)
AuxInfo	1/1/N:32,33,30,31,25,1,6,23,24,2,3,4,5,27,26,9,8,7,10,34,11,20,12,15,17,19,13,14,18,16,21,22,29,28,35,36,37,38/E:(1,2)(3,4)(10,11)(12,13)(37,38)/F:32,33,30,31,25,1,6,23,24,2,3,4,5,27,26,9,8,7,10,34,11,20,12,15,17,19,13,14,18,16,21,22,29,28,35,36,38,37/E:(1,2)(3,4)(10,11)(12,13)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s1;;;s2d3;d7;d11s12;s4d5;s7;d8s13;s8d16;s14;s6d10;s13d19;s15;s17;s19;s23s24;;s26;s16s26;s18s27;s28;s28;s29;s29;s20;d9s10;s11s21s34;d22;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s38;/rC:-.8675,.4975,0;5.7281,-3.1022,0;4.1421,-3.8056,0;6.1356,-4.0211,0;4.5496,-4.7245,0;;3.4688,1.0249,0;5.217,1.9963,0;-.8675,1.5027,0;.8675,1.5027,0;3.3502,-1.8756,0;4.7334,-2.9991,0;4.3265,.5107,0;4.328,-2.085,0;5.5485,-4.8369,0;3.4852,2.0247,0;5.2006,.9964,0;4.3593,2.5104,0;4.8293,-1.2197,0;.8675,.4975,0;4.1612,-.4755,0;5.9539,-5.751,0;6.1253,.6159,0;5.8276,-1.1613,0;6.4044,-.3444,0;2.6439,3.5387,0;3.518,4.0245,0;2.6275,2.5389,0;4.3757,3.5103,0;2.2701,1.6049,0;.9093,2.871,0;5.0011,5.1447,0;5.3575,3.3205,0;2.3818,-.3797,0;0,2.0104,0;3.2471,-.881,0;5.3649,-6.5592,0;6.9482,-5.857,0;-1.3001,.2469,0;6.022,-2.6977,0;3.645,-3.7519,0;6.633,-4.0726,0;4.2539,-5.1277,0;0,-.5,0;3.0317,.782,0;5.654,2.2392,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.9781,-2.2097,0;6.2079,1.109,0;6.6245,.645,0;6.2899,-1.3516,0;5.7449,-1.6544,0;6.8414,-.1016,0;6.7384,-.7165,0;2.1501,3.46,0;2.4806,4.0113,0;3.2029,4.4127,0;3.8456,4.4021,0;2.737,1.4262,0;1.8031,1.7836,0;2.0914,1.1379,0;.8144,2.3801,0;1.0042,3.3619,0;.4183,2.9659,0;5.4681,4.966,0;4.5341,5.3234,0;5.1798,5.6117,0;5.4524,3.8114,0;5.2626,2.8296,0;5.8484,3.2256,0;2.1311,-.8123,0;2.6324,.053,0;7.1509,-6.314,0;
Duplicates	CHEMBL108373
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108373.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108373.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108373.sdf