CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197022_p7 (2539874)

Formula C₃₃H₃₉N₂O₃

MW 511.68

InChIKey YQPQGXZZHOLYEV-BOEXXJDGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.72

logP 4.6917

PSA 56.02

MR 154.574

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.04609

PM7_Total_Energy_ev -5830.53994

PM7_Electronic_Energy_ev -63398.66757

PM7_Dipole_Debye 15.51116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.929

PM7_LUMO_Energy_ev -3.599

PM7_COSMO_Area_square_ang 504.58

PM7_COSMO_Volue_cubic_ang 645.32

PM7_Electron_Affinity_ev 3.599

PM7_Ionization_Energy_ev 10.929

PM7_Energy_Gap_ev 7.33

PM7_Global_Hardness_ev 3.665

PM7_Global_Softness_ev 0.2728512960436562

PM7_Chemical_Potential_ev -7.264

PM7_Electronigativity_ev 7.264

PM7_Back_Donation_Energy_ev -0.91625

PM7_Electrophilicity_ev 7.198594270122783

OPENEYE_Name [(3~{S},4~{R})-3-hydroxy-4-(2-methoxy-6-tetrahydropyran-4-yl-3-pyridyl)-3-(1-naphthyl)-4-phenyl-butyl]-dimethyl-ammonium

SMILES c1ccc(cc1)C(c2ccc(nc2OC)C3CCOCC3)C(c4cccc5c4cccc5)(CC[NH+](C)C)O

Canonical_SMILES COc1nc(ccc1[C@H]([C@](c1cccc2c1cccc2)(CC[NH+](C)C)O)c1ccccc1)C1CCOCC1

InChI 1/C33H38N2O3/c1-35(2)21-20-33(36,29-15-9-13-24-10-7-8-14-27(24)29)31(26-11-5-4-6-12-26)28-16-17-30(34-32(28)37-3)25-18-22-38-23-19-25/h4-17,25,31,36H,18-23H2,1-3H3/p+1/fC33H39N2O3/h35H/q+1

InChI_3D 1S/C33H38N2O3/c1-35(2)21-20-33(36,29-15-9-13-24-10-7-8-14-27(24)29)31(26-11-5-4-6-12-26)28-16-17-30(34-32(28)37-3)25-18-22-38-23-19-25/h4-17,25,31,36H,18-23H2,1-3H3/p+1/t31-,33-/m1/s1

AuxInfo 1/1/N:27,28,29,1,4,5,2,3,6,7,10,11,9,8,12,13,14,22,23,30,31,24,25,15,26,17,16,19,18,20,32,21,33,34,35,37,38,36/E:(1,2)(5,6)(11,12)(18,19)(22,23)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;d13;d7s9;d8s15;d10s11;d12s16;s13;s14;d19;;;s22;s23;s20s22s23;;;;;s30;s17s19;s18s30s32;d20s21;s27s28s31;s24s25;s33;s21s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s37;s35;/rC:4.9867,-1.8887,0;6.0033,-.6225,0;5.1318,-.1207,0;4.1213,-2.3899,0;4.991,-.8887,0;4.2677,-3.6328,0;6.0017,-1.623,0;4.2587,-.6195,0;5.1366,-3.128,0;3.2515,-1.8861,0;4.1212,-.3848,0;3.3968,-3.1299,0;;-.8675,.4975,0;5.1366,-2.1279,0;4.2657,-1.625,0;3.2471,-.881,0;3.3948,-2.1222,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3716,2.5402,0;-1.7436,3.1399,0;-3.7191,3.4834,0;-2.0911,4.0832,0;-2.3856,2.3732,0;1.2421,-4.3422,0;-.1245,-4.7062,0;1.7379,3.0001,0;1.3793,-2.1103,0;.878,-2.9756,0;2.3818,-.3797,0;1.8805,-1.245,0;0,2.0104,0;.3768,-3.8409,0;-3.0806,4.2597,0;1.0152,-.7437,0;1.735,2.0001,0;5.4193,-2.1393,0;6.4364,-.3726,0;5.1326,.3793,0;4.1213,-2.8899,0;5.4248,-.6399,0;4.2684,-4.1328,0;6.4351,-1.8724,0;3.8253,-.37,0;5.5699,-3.3774,0;2.8189,-2.1367,0;4.1234,.1152,0;2.964,-3.3803,0;0,-.5,0;-1.3001,.2469,0;-3.3687,2.0402,0;-3.8636,2.4509,0;-1.3113,3.3912,0;-1.4214,2.7576,0;-4.1507,3.2308,0;-4.0435,3.8639,0;-2.0911,4.5832,0;-1.5989,4.171,0;-2.5543,1.9025,0;1.4927,-3.9095,0;1.6747,-4.5928,0;.9914,-4.7748,0;.3081,-4.9568,0;-.5572,-4.4556,0;-.3751,-5.1388,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.9466,-1.8597,0;1.8119,-2.3609,0;1.3107,-3.2262,0;.4454,-2.725,0;2.6324,.053,0;.5818,-.9931,0;-.0559,-3.5903,0;

Duplicates CHEMBL5197022_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197022_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197022_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197022_p7.sdf

Formula	C₃₃H₃₉N₂O₃
MW	511.68
InChIKey	YQPQGXZZHOLYEV-BOEXXJDGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.72
logP	4.6917
PSA	56.02
MR	154.574
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.04609
PM7_Total_Energy_ev	-5830.53994
PM7_Electronic_Energy_ev	-63398.66757
PM7_Dipole_Debye	15.51116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.929
PM7_LUMO_Energy_ev	-3.599
PM7_COSMO_Area_square_ang	504.58
PM7_COSMO_Volue_cubic_ang	645.32
PM7_Electron_Affinity_ev	3.599
PM7_Ionization_Energy_ev	10.929
PM7_Energy_Gap_ev	7.33
PM7_Global_Hardness_ev	3.665
PM7_Global_Softness_ev	0.2728512960436562
PM7_Chemical_Potential_ev	-7.264
PM7_Electronigativity_ev	7.264
PM7_Back_Donation_Energy_ev	-0.91625
PM7_Electrophilicity_ev	7.198594270122783
OPENEYE_Name	[(3~{S},4~{R})-3-hydroxy-4-(2-methoxy-6-tetrahydropyran-4-yl-3-pyridyl)-3-(1-naphthyl)-4-phenyl-butyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C(c2ccc(nc2OC)C3CCOCC3)C(c4cccc5c4cccc5)(CC[NH+](C)C)O
Canonical_SMILES	COc1nc(ccc1[C@H]([C@](c1cccc2c1cccc2)(CC[NH+](C)C)O)c1ccccc1)C1CCOCC1
InChI	1/C33H38N2O3/c1-35(2)21-20-33(36,29-15-9-13-24-10-7-8-14-27(24)29)31(26-11-5-4-6-12-26)28-16-17-30(34-32(28)37-3)25-18-22-38-23-19-25/h4-17,25,31,36H,18-23H2,1-3H3/p+1/fC33H39N2O3/h35H/q+1
InChI_3D	1S/C33H38N2O3/c1-35(2)21-20-33(36,29-15-9-13-24-10-7-8-14-27(24)29)31(26-11-5-4-6-12-26)28-16-17-30(34-32(28)37-3)25-18-22-38-23-19-25/h4-17,25,31,36H,18-23H2,1-3H3/p+1/t31-,33-/m1/s1
AuxInfo	1/1/N:27,28,29,1,4,5,2,3,6,7,10,11,9,8,12,13,14,22,23,30,31,24,25,15,26,17,16,19,18,20,32,21,33,34,35,37,38,36/E:(1,2)(5,6)(11,12)(18,19)(22,23)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;d13;d7s9;d8s15;d10s11;d12s16;s13;s14;d19;;;s22;s23;s20s22s23;;;;;s30;s17s19;s18s30s32;d20s21;s27s28s31;s24s25;s33;s21s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s37;s35;/rC:4.9867,-1.8887,0;6.0033,-.6225,0;5.1318,-.1207,0;4.1213,-2.3899,0;4.991,-.8887,0;4.2677,-3.6328,0;6.0017,-1.623,0;4.2587,-.6195,0;5.1366,-3.128,0;3.2515,-1.8861,0;4.1212,-.3848,0;3.3968,-3.1299,0;;-.8675,.4975,0;5.1366,-2.1279,0;4.2657,-1.625,0;3.2471,-.881,0;3.3948,-2.1222,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.3716,2.5402,0;-1.7436,3.1399,0;-3.7191,3.4834,0;-2.0911,4.0832,0;-2.3856,2.3732,0;1.2421,-4.3422,0;-.1245,-4.7062,0;1.7379,3.0001,0;1.3793,-2.1103,0;.878,-2.9756,0;2.3818,-.3797,0;1.8805,-1.245,0;0,2.0104,0;.3768,-3.8409,0;-3.0806,4.2597,0;1.0152,-.7437,0;1.735,2.0001,0;5.4193,-2.1393,0;6.4364,-.3726,0;5.1326,.3793,0;4.1213,-2.8899,0;5.4248,-.6399,0;4.2684,-4.1328,0;6.4351,-1.8724,0;3.8253,-.37,0;5.5699,-3.3774,0;2.8189,-2.1367,0;4.1234,.1152,0;2.964,-3.3803,0;0,-.5,0;-1.3001,.2469,0;-3.3687,2.0402,0;-3.8636,2.4509,0;-1.3113,3.3912,0;-1.4214,2.7576,0;-4.1507,3.2308,0;-4.0435,3.8639,0;-2.0911,4.5832,0;-1.5989,4.171,0;-2.5543,1.9025,0;1.4927,-3.9095,0;1.6747,-4.5928,0;.9914,-4.7748,0;.3081,-4.9568,0;-.5572,-4.4556,0;-.3751,-5.1388,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;.9466,-1.8597,0;1.8119,-2.3609,0;1.3107,-3.2262,0;.4454,-2.725,0;2.6324,.053,0;.5818,-.9931,0;-.0559,-3.5903,0;
Duplicates	CHEMBL5197022_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197022_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197022_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197022_p7.sdf