CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191475 (2533806)

Formula C₃₆H₄₆N₂O₃

MW 554.77

InChIKey CLSNSTQTEFIYRX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 92

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 8.67

logP 7.7435

PSA 49.85

MR 171.547

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.96265

PM7_Total_Energy_ev -6301.40556

PM7_Electronic_Energy_ev -68107.39364

PM7_Dipole_Debye 7.06312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.715

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 576.96

PM7_COSMO_Volue_cubic_ang 708.3

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 7.715

PM7_Energy_Gap_ev 7.097

PM7_Global_Hardness_ev 3.5485

PM7_Global_Softness_ev 0.2818092151613358

PM7_Chemical_Potential_ev -4.1665

PM7_Electronigativity_ev 4.1665

PM7_Back_Donation_Energy_ev -0.887125

PM7_Electrophilicity_ev 2.446064851345639

OPENEYE_Name methyl (~{E})-3-[3-[cyclohexanecarbonyl-[[4-(4-pyrrolidin-1-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate

SMILES c1cc(cc(c1)N(C(=O)C2CCCCC2)CC34CCC(CC3)(CC4)c5ccc(cc5)N6CCCC6)C=CC(=O)OC

Canonical_SMILES COC(=O)/C=C/c1cccc(c1)N(C(=O)C1CCCCC1)C[C@]12CC[C@](CC1)(CC2)c1ccc(cc1)N1CCCC1

InChI 1/C36H46N2O3/c1-41-33(39)17-12-28-8-7-11-32(26-28)38(34(40)29-9-3-2-4-10-29)27-35-18-21-36(22-19-35,23-20-35)30-13-15-31(16-14-30)37-24-5-6-25-37/h7-8,11-17,26,29H,2-6,9-10,18-25,27H2,1H3

InChI_3D 1S/C36H46N2O3/c1-41-33(39)17-12-28-8-7-11-32(26-28)38(34(40)29-9-3-2-4-10-29)27-35-18-21-36(22-19-35,23-20-35)30-13-15-31(16-14-30)37-24-5-6-25-37/h7-8,11-17,26,29H,2-6,9-10,18-25,27H2,1H3/b17-12+/t35-,36+

AuxInfo 1/0/N:35,17,18,19,20,21,1,2,22,23,7,13,3,4,5,6,14,27,28,29,24,25,26,30,31,8,36,9,32,10,11,12,15,16,34,33,37,38,39,40,41/E:(3,4)(5,6)(9,10)(13,14)(15,16)(18,19,20)(21,22,23)(24,25)/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;d7s8;s9;w13;s14;;;s17;s17;;s20;s18;s19;;;;s24;s25;s26;s20;s21;s16s22s23;s10s24s25s26;s27s28s29;;s34;s11s30s31;s12s16s36;d15;d16;s15s35;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;s35;s35;s36;s36;/rC:-2.1234,10.8606,0;-2.1221,11.8606,0;1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;-1.2521,10.3593,0;-.3869,11.8632,0;-1.2582,12.3645,0;.4962,4.553,0;.4993,2.5426,0;-.3795,10.8581,0;-1.2612,13.3644,0;-2.1287,13.8619,0;-2.1317,14.8619,0;1.3526,10.8607,0;4.8481,10.3441,0;4.2048,11.1097,0;4.5121,9.4022,0;;1.0015,0,0;3.2155,10.9317,0;3.5228,9.2242,0;-.2584,6.2109,0;1.7046,6.2493,0;-.7174,6.2456,0;-.2888,7.6141,0;1.7025,7.6524,0;-.7195,7.6487,0;-.3065,.9518,0;1.3133,.9518,0;2.8695,9.988,0;.4947,5.553,0;.4904,8.3594,0;-3.0022,16.3593,0;.4889,9.3594,0;.5008,1.5426,0;.4873,10.3594,0;-1.2672,15.3644,0;1.3511,11.8607,0;-2.9992,15.3593,0;-2.5564,10.6105,0;-2.5555,12.1099,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;-1.2528,9.8593,0;.045,12.1151,0;-.8289,13.6157,0;-2.561,13.6106,0;5.2822,10.096,0;5.1685,10.7279,0;4.6374,11.3604,0;4.0326,11.5792,0;4.5143,8.9022,0;5.0049,9.318,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;3.2147,11.4317,0;2.7231,11.0188,0;3.0916,8.9709,0;3.6963,8.7552,0;-.7458,6.3225,0;-.4855,5.7655,0;1.8754,5.7794,0;2.197,6.3364,0;-1.21,6.3312,0;-.8868,5.7752,0;-.5355,8.049,0;-.7708,7.4813,0;2.1948,7.5654,0;1.8746,8.1219,0;-.8931,8.1176,0;-1.2116,7.5602,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;2.5502,9.6033,0;-3.5022,16.3578,0;-2.5022,16.3608,0;-3.0037,16.8593,0;.9888,9.3602,0;-.0111,9.3586,0;

Duplicates CHEMBL5191475

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191475.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191475.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191475.sdf

Formula	C₃₆H₄₆N₂O₃
MW	554.77
InChIKey	CLSNSTQTEFIYRX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	92
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	8.67
logP	7.7435
PSA	49.85
MR	171.547
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.96265
PM7_Total_Energy_ev	-6301.40556
PM7_Electronic_Energy_ev	-68107.39364
PM7_Dipole_Debye	7.06312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.715
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	576.96
PM7_COSMO_Volue_cubic_ang	708.3
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	7.715
PM7_Energy_Gap_ev	7.097
PM7_Global_Hardness_ev	3.5485
PM7_Global_Softness_ev	0.2818092151613358
PM7_Chemical_Potential_ev	-4.1665
PM7_Electronigativity_ev	4.1665
PM7_Back_Donation_Energy_ev	-0.887125
PM7_Electrophilicity_ev	2.446064851345639
OPENEYE_Name	methyl (~{E})-3-[3-[cyclohexanecarbonyl-[[4-(4-pyrrolidin-1-ylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl]prop-2-enoate
SMILES	c1cc(cc(c1)N(C(=O)C2CCCCC2)CC34CCC(CC3)(CC4)c5ccc(cc5)N6CCCC6)C=CC(=O)OC
Canonical_SMILES	COC(=O)/C=C/c1cccc(c1)N(C(=O)C1CCCCC1)C[C@]12CC[C@](CC1)(CC2)c1ccc(cc1)N1CCCC1
InChI	1/C36H46N2O3/c1-41-33(39)17-12-28-8-7-11-32(26-28)38(34(40)29-9-3-2-4-10-29)27-35-18-21-36(22-19-35,23-20-35)30-13-15-31(16-14-30)37-24-5-6-25-37/h7-8,11-17,26,29H,2-6,9-10,18-25,27H2,1H3
InChI_3D	1S/C36H46N2O3/c1-41-33(39)17-12-28-8-7-11-32(26-28)38(34(40)29-9-3-2-4-10-29)27-35-18-21-36(22-19-35,23-20-35)30-13-15-31(16-14-30)37-24-5-6-25-37/h7-8,11-17,26,29H,2-6,9-10,18-25,27H2,1H3/b17-12+/t35-,36+
AuxInfo	1/0/N:35,17,18,19,20,21,1,2,22,23,7,13,3,4,5,6,14,27,28,29,24,25,26,30,31,8,36,9,32,10,11,12,15,16,34,33,37,38,39,40,41/E:(3,4)(5,6)(9,10)(13,14)(15,16)(18,19,20)(21,22,23)(24,25)/rA:87nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s2d8;s3d4;s5d6;d7s8;s9;w13;s14;;;s17;s17;;s20;s18;s19;;;;s24;s25;s26;s20;s21;s16s22s23;s10s24s25s26;s27s28s29;;s34;s11s30s31;s12s16s36;d15;d16;s15s35;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s35;s35;s35;s36;s36;/rC:-2.1234,10.8606,0;-2.1221,11.8606,0;1.3645,4.0568,0;-.3705,4.0542,0;1.366,3.0516,0;-.369,3.049,0;-1.2521,10.3593,0;-.3869,11.8632,0;-1.2582,12.3645,0;.4962,4.553,0;.4993,2.5426,0;-.3795,10.8581,0;-1.2612,13.3644,0;-2.1287,13.8619,0;-2.1317,14.8619,0;1.3526,10.8607,0;4.8481,10.3441,0;4.2048,11.1097,0;4.5121,9.4022,0;;1.0015,0,0;3.2155,10.9317,0;3.5228,9.2242,0;-.2584,6.2109,0;1.7046,6.2493,0;-.7174,6.2456,0;-.2888,7.6141,0;1.7025,7.6524,0;-.7195,7.6487,0;-.3065,.9518,0;1.3133,.9518,0;2.8695,9.988,0;.4947,5.553,0;.4904,8.3594,0;-3.0022,16.3593,0;.4889,9.3594,0;.5008,1.5426,0;.4873,10.3594,0;-1.2672,15.3644,0;1.3511,11.8607,0;-2.9992,15.3593,0;-2.5564,10.6105,0;-2.5555,12.1099,0;1.7967,4.3081,0;-.8036,4.3041,0;1.8001,2.8036,0;-.8024,2.7996,0;-1.2528,9.8593,0;.045,12.1151,0;-.8289,13.6157,0;-2.561,13.6106,0;5.2822,10.096,0;5.1685,10.7279,0;4.6374,11.3604,0;4.0326,11.5792,0;4.5143,8.9022,0;5.0049,9.318,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;3.2147,11.4317,0;2.7231,11.0188,0;3.0916,8.9709,0;3.6963,8.7552,0;-.7458,6.3225,0;-.4855,5.7655,0;1.8754,5.7794,0;2.197,6.3364,0;-1.21,6.3312,0;-.8868,5.7752,0;-.5355,8.049,0;-.7708,7.4813,0;2.1948,7.5654,0;1.8746,8.1219,0;-.8931,8.1176,0;-1.2116,7.5602,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;2.5502,9.6033,0;-3.5022,16.3578,0;-2.5022,16.3608,0;-3.0037,16.8593,0;.9888,9.3602,0;-.0111,9.3586,0;
Duplicates	CHEMBL5191475
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191475.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191475.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191475.sdf