CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185337_p7 (2527117)

Formula C₃₂H₃₉N₂O₂

MW 483.67

InChIKey CCJOQBPIPLGXKR-GQISVUMHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.84

logP 5.0952

PSA 46.79

MR 150.679

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.19641

PM7_Total_Energy_ev -5412.85538

PM7_Electronic_Energy_ev -58947.36252

PM7_Dipole_Debye 16.25011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.894

PM7_LUMO_Energy_ev -3.574

PM7_COSMO_Area_square_ang 492.42

PM7_COSMO_Volue_cubic_ang 621.92

PM7_Electron_Affinity_ev 3.574

PM7_Ionization_Energy_ev 10.894

PM7_Energy_Gap_ev 7.32

PM7_Global_Hardness_ev 3.66

PM7_Global_Softness_ev 0.273224043715847

PM7_Chemical_Potential_ev -7.234

PM7_Electronigativity_ev 7.234

PM7_Back_Donation_Energy_ev -0.915

PM7_Electrophilicity_ev 7.149010382513661

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

SMILES c1ccc(cc1)C(c2ccc(nc2OC)C(C)(C)C)C(c3cccc4c3cccc4)(CC[NH+](C)C)O

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

InChI 1/C32H38N2O2/c1-31(2,3)28-20-19-26(30(33-28)36-6)29(24-14-8-7-9-15-24)32(35,21-22-34(4)5)27-18-12-16-23-13-10-11-17-25(23)27/h7-20,29,35H,21-22H2,1-6H3/p+1/fC32H39N2O2/h34H/q+1

InChI_3D 1S/C32H38N2O2/c1-31(2,3)28-20-19-26(30(33-28)36-6)29(24-14-8-7-9-15-24)32(35,21-22-34(4)5)27-18-12-16-23-13-10-11-17-25(23)27/h7-20,29,35H,21-22H2,1-6H3/p+1/t29-,32-/m1/s1

AuxInfo 1/1/N:22,23,24,25,26,27,1,4,5,2,3,6,7,10,11,9,8,12,13,14,28,29,15,17,16,19,18,20,30,21,32,31,33,34,35,36/E:(1,2,3)(4,5)(8,9)(14,15)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;d13;d7s9;d8s15;d10s11;d12s16;s13;s14;d19;;;;;;;;s28;s17s19;s18s28s30;s20s22s23s24;d20s21;s25s26s29;s31;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s35;s34;/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;-1.2376,2.8676,0;-2.2324,1.1326,0;-2.6025,2.4976,0;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;-1.735,2.0001,0;0,2.0104,0;.3768,-3.8409,0;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;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-2.4812,.6989,0;-1.7987,.8839,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;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 CHEMBL5185337_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185337_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185337_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185337_p7.sdf

Formula	C₃₂H₃₉N₂O₂
MW	483.67
InChIKey	CCJOQBPIPLGXKR-GQISVUMHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.84
logP	5.0952
PSA	46.79
MR	150.679
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.19641
PM7_Total_Energy_ev	-5412.85538
PM7_Electronic_Energy_ev	-58947.36252
PM7_Dipole_Debye	16.25011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.894
PM7_LUMO_Energy_ev	-3.574
PM7_COSMO_Area_square_ang	492.42
PM7_COSMO_Volue_cubic_ang	621.92
PM7_Electron_Affinity_ev	3.574
PM7_Ionization_Energy_ev	10.894
PM7_Energy_Gap_ev	7.32
PM7_Global_Hardness_ev	3.66
PM7_Global_Softness_ev	0.273224043715847
PM7_Chemical_Potential_ev	-7.234
PM7_Electronigativity_ev	7.234
PM7_Back_Donation_Energy_ev	-0.915
PM7_Electrophilicity_ev	7.149010382513661
OPENEYE_Name	[(3~{S},4~{R})-4-(6-~{tert}-butyl-2-methoxy-3-pyridyl)-3-hydroxy-3-(1-naphthyl)-4-phenyl-butyl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C(c2ccc(nc2OC)C(C)(C)C)C(c3cccc4c3cccc4)(CC[NH+](C)C)O
Canonical_SMILES	COc1nc(ccc1[C@H]([C@](c1cccc2c1cccc2)(CC[NH+](C)C)O)c1ccccc1)C(C)(C)C
InChI	1/C32H38N2O2/c1-31(2,3)28-20-19-26(30(33-28)36-6)29(24-14-8-7-9-15-24)32(35,21-22-34(4)5)27-18-12-16-23-13-10-11-17-25(23)27/h7-20,29,35H,21-22H2,1-6H3/p+1/fC32H39N2O2/h34H/q+1
InChI_3D	1S/C32H38N2O2/c1-31(2,3)28-20-19-26(30(33-28)36-6)29(24-14-8-7-9-15-24)32(35,21-22-34(4)5)27-18-12-16-23-13-10-11-17-25(23)27/h7-20,29,35H,21-22H2,1-6H3/p+1/t29-,32-/m1/s1
AuxInfo	1/1/N:22,23,24,25,26,27,1,4,5,2,3,6,7,10,11,9,8,12,13,14,28,29,15,17,16,19,18,20,30,21,32,31,33,34,35,36/E:(1,2,3)(4,5)(8,9)(14,15)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;d13;d7s9;d8s15;d10s11;d12s16;s13;s14;d19;;;;;;;;s28;s17s19;s18s28s30;s20s22s23s24;d20s21;s25s26s29;s31;s21s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s35;s34;/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;-1.2376,2.8676,0;-2.2324,1.1326,0;-2.6025,2.4976,0;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;-1.735,2.0001,0;0,2.0104,0;.3768,-3.8409,0;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;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-2.4812,.6989,0;-1.7987,.8839,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;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	CHEMBL5185337_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185337_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185337_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185337_p7.sdf