CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195514_p0 (2538243)

Formula C₃₃H₃₃N₃O₂

MW 503.64

InChIKey IFEQNXCDGCJTLE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.95

logP 6.2768

PSA 58.48

MR 153.382

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.53237

PM7_Total_Energy_ev -5645.86161

PM7_Electronic_Energy_ev -59615.04554

PM7_Dipole_Debye 2.00703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.52

PM7_LUMO_Energy_ev -1.011

PM7_COSMO_Area_square_ang 497.91

PM7_COSMO_Volue_cubic_ang 627.41

PM7_Electron_Affinity_ev 1.011

PM7_Ionization_Energy_ev 8.52

PM7_Energy_Gap_ev 7.509

PM7_Global_Hardness_ev 3.7545

PM7_Global_Softness_ev 0.26634705020641897

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -0.938625

PM7_Electrophilicity_ev 3.0243694566520176

OPENEYE_Name (1~{R},2~{S})-4-(dimethylamino)-1-[2-methoxy-6-(4-pyridyl)-3-pyridyl]-2-(1-naphthyl)-1-phenyl-butan-2-ol

SMILES c1ccc(cc1)C(c2ccc(nc2OC)c3ccncc3)C(c4cccc5c4cccc5)(CCN(C)C)O

Canonical_SMILES COc1nc(ccc1[C@H]([C@](c1cccc2c1cccc2)(CCN(C)C)O)c1ccccc1)c1ccncc1

InChI 1/C33H33N3O2/c1-36(2)23-20-33(37,29-15-9-13-24-10-7-8-14-27(24)29)31(26-11-5-4-6-12-26)28-16-17-30(35-32(28)38-3)25-18-21-34-22-19-25/h4-19,21-22,31,37H,20,23H2,1-3H3

InChI_3D 1S/C33H33N3O2/c1-36(2)23-20-33(37,29-15-9-13-24-10-7-8-14-27(24)29)31(26-11-5-4-6-12-26)28-16-17-30(35-32(28)38-3)25-18-21-34-22-19-25/h4-19,21-22,31,37H,20,23H2,1-3H3/t31-,33-/m1/s1

AuxInfo 1/0/N:27,28,29,1,4,5,2,3,6,7,10,11,9,8,12,13,14,15,16,30,17,18,31,19,21,22,20,24,23,25,32,26,33,34,35,36,37,38/E:(1,2)(5,6)(11,12)(18,19)(21,22)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;d13;;;d15;s16;d7s9;d8s19;s15d16;d10s11;d12s20;s13;s14s21;d24;;;;;s30;s22s24;s23s30s32;s17d18;d25s26;s27s28s31;s33;s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s37;/rC:4.2667,2.8742,0;7.3699,-.2585,0;6.4983,.2433,0;4.768,2.0088,0;3.2667,2.8785,0;5.6343,-3.2687,0;7.3683,-1.259,0;5.6252,-.2555,0;6.5031,-2.7639,0;4.2641,1.139,0;2.7628,2.0087,0;4.7633,-2.7658,0;;-.8675,.4975,0;-2.5981,1.4951,0;-1.735,3.0002,0;-3.4701,1.9951,0;-2.6071,3.5002,0;6.5032,-1.7639,0;5.6323,-1.261,0;-1.735,2.0001,0;3.259,1.1346,0;4.7613,-1.7581,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7433,-3.4754,0;2.2421,-4.3436,0;2.5995,1.4976,0;2.7458,-1.7463,0;2.2446,-2.6116,0;2.3818,-.3797,0;3.2471,-.881,0;-3.479,3.0002,0;0,2.0104,0;1.7433,-3.4769,0;3.7483,-.0157,0;1.735,2.0001,0;4.5173,3.3068,0;7.803,-.0085,0;6.4992,.7433,0;5.268,2.0088,0;3.0179,3.3123,0;5.6349,-3.7687,0;7.8017,-1.5083,0;5.1919,-.006,0;6.9365,-3.0133,0;4.5148,.7064,0;2.2628,2.0109,0;4.3306,-3.0162,0;0,-.5,0;-1.3001,.2469,0;-2.5959,.9951,0;-1.3024,3.2508,0;-3.9016,1.7425,0;-2.6071,4.0002,0;.7426,-3.9754,0;.744,-2.9754,0;.2433,-3.4747,0;1.8087,-4.593,0;2.4914,-4.777,0;2.6754,-4.0942,0;2.3483,1.0653,0;2.8508,1.9299,0;3.0318,1.2463,0;2.3132,-1.4956,0;3.1785,-1.9969,0;1.8119,-2.3609,0;2.6772,-2.8622,0;2.1311,-.8123,0;4.2483,-.0164,0;

Duplicates CHEMBL5195514_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195514_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195514_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195514_p0.sdf

Formula	C₃₃H₃₃N₃O₂
MW	503.64
InChIKey	IFEQNXCDGCJTLE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.95
logP	6.2768
PSA	58.48
MR	153.382
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.53237
PM7_Total_Energy_ev	-5645.86161
PM7_Electronic_Energy_ev	-59615.04554
PM7_Dipole_Debye	2.00703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.52
PM7_LUMO_Energy_ev	-1.011
PM7_COSMO_Area_square_ang	497.91
PM7_COSMO_Volue_cubic_ang	627.41
PM7_Electron_Affinity_ev	1.011
PM7_Ionization_Energy_ev	8.52
PM7_Energy_Gap_ev	7.509
PM7_Global_Hardness_ev	3.7545
PM7_Global_Softness_ev	0.26634705020641897
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-0.938625
PM7_Electrophilicity_ev	3.0243694566520176
OPENEYE_Name	(1~{R},2~{S})-4-(dimethylamino)-1-[2-methoxy-6-(4-pyridyl)-3-pyridyl]-2-(1-naphthyl)-1-phenyl-butan-2-ol
SMILES	c1ccc(cc1)C(c2ccc(nc2OC)c3ccncc3)C(c4cccc5c4cccc5)(CCN(C)C)O
Canonical_SMILES	COc1nc(ccc1[C@H]([C@](c1cccc2c1cccc2)(CCN(C)C)O)c1ccccc1)c1ccncc1
InChI	1/C33H33N3O2/c1-36(2)23-20-33(37,29-15-9-13-24-10-7-8-14-27(24)29)31(26-11-5-4-6-12-26)28-16-17-30(35-32(28)38-3)25-18-21-34-22-19-25/h4-19,21-22,31,37H,20,23H2,1-3H3
InChI_3D	1S/C33H33N3O2/c1-36(2)23-20-33(37,29-15-9-13-24-10-7-8-14-27(24)29)31(26-11-5-4-6-12-26)28-16-17-30(35-32(28)38-3)25-18-21-34-22-19-25/h4-19,21-22,31,37H,20,23H2,1-3H3/t31-,33-/m1/s1
AuxInfo	1/0/N:27,28,29,1,4,5,2,3,6,7,10,11,9,8,12,13,14,15,16,30,17,18,31,19,21,22,20,24,23,25,32,26,33,34,35,36,37,38/E:(1,2)(5,6)(11,12)(18,19)(21,22)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;s4;d5;s6;;d13;;;d15;s16;d7s9;d8s19;s15d16;d10s11;d12s20;s13;s14s21;d24;;;;;s30;s22s24;s23s30s32;s17d18;d25s26;s27s28s31;s33;s26s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s37;/rC:4.2667,2.8742,0;7.3699,-.2585,0;6.4983,.2433,0;4.768,2.0088,0;3.2667,2.8785,0;5.6343,-3.2687,0;7.3683,-1.259,0;5.6252,-.2555,0;6.5031,-2.7639,0;4.2641,1.139,0;2.7628,2.0087,0;4.7633,-2.7658,0;;-.8675,.4975,0;-2.5981,1.4951,0;-1.735,3.0002,0;-3.4701,1.9951,0;-2.6071,3.5002,0;6.5032,-1.7639,0;5.6323,-1.261,0;-1.735,2.0001,0;3.259,1.1346,0;4.7613,-1.7581,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.7433,-3.4754,0;2.2421,-4.3436,0;2.5995,1.4976,0;2.7458,-1.7463,0;2.2446,-2.6116,0;2.3818,-.3797,0;3.2471,-.881,0;-3.479,3.0002,0;0,2.0104,0;1.7433,-3.4769,0;3.7483,-.0157,0;1.735,2.0001,0;4.5173,3.3068,0;7.803,-.0085,0;6.4992,.7433,0;5.268,2.0088,0;3.0179,3.3123,0;5.6349,-3.7687,0;7.8017,-1.5083,0;5.1919,-.006,0;6.9365,-3.0133,0;4.5148,.7064,0;2.2628,2.0109,0;4.3306,-3.0162,0;0,-.5,0;-1.3001,.2469,0;-2.5959,.9951,0;-1.3024,3.2508,0;-3.9016,1.7425,0;-2.6071,4.0002,0;.7426,-3.9754,0;.744,-2.9754,0;.2433,-3.4747,0;1.8087,-4.593,0;2.4914,-4.777,0;2.6754,-4.0942,0;2.3483,1.0653,0;2.8508,1.9299,0;3.0318,1.2463,0;2.3132,-1.4956,0;3.1785,-1.9969,0;1.8119,-2.3609,0;2.6772,-2.8622,0;2.1311,-.8123,0;4.2483,-.0164,0;
Duplicates	CHEMBL5195514_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195514_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195514_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195514_p0.sdf