CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111553_p0 (12597)

Formula C₃₃H₄₃N₃O₂

MW 513.72

InChIKey MYPRPKLBINTPDI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.38

logP 5.7797

PSA 36.02

MR 164.35

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.47185

PM7_Total_Energy_ev -5782.30398

PM7_Electronic_Energy_ev -60730.59244

PM7_Dipole_Debye 5.34164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -0.146

PM7_COSMO_Area_square_ang 544.11

PM7_COSMO_Volue_cubic_ang 693.53

PM7_Electron_Affinity_ev 0.146

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 8.519

PM7_Global_Hardness_ev 4.2595

PM7_Global_Softness_ev 0.23476933912431036

PM7_Chemical_Potential_ev -4.4055

PM7_Electronigativity_ev 4.4055

PM7_Back_Donation_Energy_ev -1.064875

PM7_Electrophilicity_ev 2.278252171616387

OPENEYE_Name 4-[(~{R})-[(1~{S},2~{S},4~{S},5~{R})-2,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-~{N},~{N}-diethyl-benzamide

SMILES c1ccc(cc1)CCN2CC(N(CC2C)C(c3ccc(cc3)C(=O)N(CC)CC)c4cccc(c4)OC)C

Canonical_SMILES COc1cccc(c1)[C@H](N1C[C@@H](C)N(C[C@@H]1C)CCc1ccccc1)c1ccc(cc1)C(=O)N(CC)CC

InChI 1/C33H43N3O2/c1-6-34(7-2)33(37)29-18-16-28(17-19-29)32(30-14-11-15-31(22-30)38-5)36-24-25(3)35(23-26(36)4)21-20-27-12-9-8-10-13-27/h8-19,22,25-26,32H,6-7,20-21,23-24H2,1-5H3

InChI_3D 1S/C33H43N3O2/c1-6-34(7-2)33(37)29-18-16-28(17-19-29)32(30-14-11-15-31(22-30)38-5)36-24-25(3)35(23-26(36)4)21-20-27-12-9-8-10-13-27/h8-19,22,25-26,32H,6-7,20-21,23-24H2,1-5H3/t25-,26+,32-/m1/s1

AuxInfo 1/0/N:26,27,25,24,28,31,32,1,2,3,4,7,8,9,12,10,11,5,6,29,30,13,20,21,23,22,15,16,14,17,18,33,19,36,34,35,37,38/E:(1,2)(6,7)(9,10)(12,13)(16,17)(18,19)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;s4;;s5d6;d7s8;s10d11;s9d13;d12s13;s14;;;s20;s21;s22;s23;;;;s15;s29;s26;s27;s16s17;s20s23s30;s21s22s33;s19s31s32;d19;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;/rC:.8674,6.523,0;1.7349,6.0255,0;-.0001,6.0255,0;1.7371,-5.4989,0;4.1303,-1.3801,0;4.1303,-3.1151,0;1.7349,5.0203,0;-.0001,5.0203,0;1.7327,-4.4989,0;3.1251,-1.3801,0;3.1251,-3.1151,0;.8673,-6.0028,0;-.0024,-4.5015,0;4.6278,-2.2476,0;.8674,4.5126,0;2.6174,-2.2476,0;.8674,-3.9976,0;-.0069,-5.5066,0;6.3778,-2.2476,0;0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.3403,-.9403,0;3.4576,.6979,0;5.8778,-4.8457,0;8.8778,-3.1136,0;-.8707,-7.0079,0;.8674,3.5126,0;.8674,2.5126,0;6.3778,-3.9797,0;7.8778,-3.1136,0;.8674,-2.2476,0;.8674,1.5126,0;.8674,-.4976,0;6.8778,-3.1136,0;6.8778,-1.3816,0;-.8722,-6.0079,0;.8674,7.023,0;2.1675,6.2761,0;-.4327,6.2761,0;2.1708,-5.7476,0;4.3809,-.9475,0;4.3809,-3.5477,0;2.1686,4.7716,0;-.4338,4.7716,0;2.1654,-4.2482,0;2.8764,-.9464,0;2.8764,-3.5488,0;.8695,-6.5028,0;-.435,-4.2508,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;-.4925,.0864,0;1.9076,1.4743,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;5.4448,-4.5957,0;6.3108,-5.0957,0;5.6278,-5.2787,0;8.8778,-3.6136,0;8.8778,-2.6136,0;9.3778,-3.1136,0;-.3707,-7.0071,0;-1.3707,-7.0086,0;-.87,-7.5079,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;6.8108,-4.2297,0;5.9448,-3.7297,0;7.8778,-2.6136,0;7.8778,-3.6136,0;.3674,-2.2476,0;

Duplicates CHEMBL111553_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111553_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111553_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111553_p0.sdf

Formula	C₃₃H₄₃N₃O₂
MW	513.72
InChIKey	MYPRPKLBINTPDI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.38
logP	5.7797
PSA	36.02
MR	164.35
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.47185
PM7_Total_Energy_ev	-5782.30398
PM7_Electronic_Energy_ev	-60730.59244
PM7_Dipole_Debye	5.34164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-0.146
PM7_COSMO_Area_square_ang	544.11
PM7_COSMO_Volue_cubic_ang	693.53
PM7_Electron_Affinity_ev	0.146
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	8.519
PM7_Global_Hardness_ev	4.2595
PM7_Global_Softness_ev	0.23476933912431036
PM7_Chemical_Potential_ev	-4.4055
PM7_Electronigativity_ev	4.4055
PM7_Back_Donation_Energy_ev	-1.064875
PM7_Electrophilicity_ev	2.278252171616387
OPENEYE_Name	4-[(~{R})-[(1~{S},2~{S},4~{S},5~{R})-2,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-~{N},~{N}-diethyl-benzamide
SMILES	c1ccc(cc1)CCN2CC(N(CC2C)C(c3ccc(cc3)C(=O)N(CC)CC)c4cccc(c4)OC)C
Canonical_SMILES	COc1cccc(c1)[C@H](N1C[C@@H](C)N(C[C@@H]1C)CCc1ccccc1)c1ccc(cc1)C(=O)N(CC)CC
InChI	1/C33H43N3O2/c1-6-34(7-2)33(37)29-18-16-28(17-19-29)32(30-14-11-15-31(22-30)38-5)36-24-25(3)35(23-26(36)4)21-20-27-12-9-8-10-13-27/h8-19,22,25-26,32H,6-7,20-21,23-24H2,1-5H3
InChI_3D	1S/C33H43N3O2/c1-6-34(7-2)33(37)29-18-16-28(17-19-29)32(30-14-11-15-31(22-30)38-5)36-24-25(3)35(23-26(36)4)21-20-27-12-9-8-10-13-27/h8-19,22,25-26,32H,6-7,20-21,23-24H2,1-5H3/t25-,26+,32-/m1/s1
AuxInfo	1/0/N:26,27,25,24,28,31,32,1,2,3,4,7,8,9,12,10,11,5,6,29,30,13,20,21,23,22,15,16,14,17,18,33,19,36,34,35,37,38/E:(1,2)(6,7)(9,10)(12,13)(16,17)(18,19)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;s4;;s5d6;d7s8;s10d11;s9d13;d12s13;s14;;;s20;s21;s22;s23;;;;s15;s29;s26;s27;s16s17;s20s23s30;s21s22s33;s19s31s32;d19;s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;/rC:.8674,6.523,0;1.7349,6.0255,0;-.0001,6.0255,0;1.7371,-5.4989,0;4.1303,-1.3801,0;4.1303,-3.1151,0;1.7349,5.0203,0;-.0001,5.0203,0;1.7327,-4.4989,0;3.1251,-1.3801,0;3.1251,-3.1151,0;.8673,-6.0028,0;-.0024,-4.5015,0;4.6278,-2.2476,0;.8674,4.5126,0;2.6174,-2.2476,0;.8674,-3.9976,0;-.0069,-5.5066,0;6.3778,-2.2476,0;0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.3403,-.9403,0;3.4576,.6979,0;5.8778,-4.8457,0;8.8778,-3.1136,0;-.8707,-7.0079,0;.8674,3.5126,0;.8674,2.5126,0;6.3778,-3.9797,0;7.8778,-3.1136,0;.8674,-2.2476,0;.8674,1.5126,0;.8674,-.4976,0;6.8778,-3.1136,0;6.8778,-1.3816,0;-.8722,-6.0079,0;.8674,7.023,0;2.1675,6.2761,0;-.4327,6.2761,0;2.1708,-5.7476,0;4.3809,-.9475,0;4.3809,-3.5477,0;2.1686,4.7716,0;-.4338,4.7716,0;2.1654,-4.2482,0;2.8764,-.9464,0;2.8764,-3.5488,0;.8695,-6.5028,0;-.435,-4.2508,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;-.4925,.0864,0;1.9076,1.4743,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;3.5454,1.1901,0;3.3699,.2057,0;3.9499,.6101,0;5.4448,-4.5957,0;6.3108,-5.0957,0;5.6278,-5.2787,0;8.8778,-3.6136,0;8.8778,-2.6136,0;9.3778,-3.1136,0;-.3707,-7.0071,0;-1.3707,-7.0086,0;-.87,-7.5079,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;6.8108,-4.2297,0;5.9448,-3.7297,0;7.8778,-2.6136,0;7.8778,-3.6136,0;.3674,-2.2476,0;
Duplicates	CHEMBL111553_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111553_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111553_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111553_p0.sdf