CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111553_p7 (12598)

Formula C₃₃H₄₄N₃O₂

MW 514.73

InChIKey MYPRPKLBINTPDI-ADQCKPEQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 82

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.38

logP 5.9939

PSA 37.22

MR 165.312

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.14794

PM7_Total_Energy_ev -5789.88491

PM7_Electronic_Energy_ev -60888.10132

PM7_Dipole_Debye 4.36266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.242

PM7_LUMO_Energy_ev -3.572

PM7_COSMO_Area_square_ang 552.78

PM7_COSMO_Volue_cubic_ang 691.11

PM7_Electron_Affinity_ev 3.572

PM7_Ionization_Energy_ev 11.242

PM7_Energy_Gap_ev 7.67

PM7_Global_Hardness_ev 3.835

PM7_Global_Softness_ev 0.2607561929595828

PM7_Chemical_Potential_ev -7.407

PM7_Electronigativity_ev 7.407

PM7_Back_Donation_Energy_ev -0.95875

PM7_Electrophilicity_ev 7.153018122555411

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

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

Canonical_SMILES COc1cccc(c1)[C@H]([N@@H+]1C[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/p+1/fC33H44N3O2/h36H/q+1

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/p+1/t25-,26+,32-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:.8674,-7.2631,0;-.0001,-6.7656,0;1.7349,-6.7656,0;-.7232,3.7456,0;3.2775,2.711,0;2.1597,4.0379,0;-.0001,-5.7604,0;1.7349,-5.7604,0;-.0823,2.978,0;2.5087,2.0634,0;1.3909,3.3903,0;-1.7131,3.5706,0;-1.411,1.8621,0;3.0991,3.695,0;.8674,-5.2527,0;1.5615,2.3998,0;-.4211,2.0371,0;-2.062,2.6279,0;3.8639,4.3392,0;0,-1.0051,0;1.7348,0,0;;1.7348,-1.0051,0;-.9845,-.1755,0;2.0751,-1.9454,0;5.1554,2.0301,0;6.3339,5.2876,0;-3.6898,3.2196,0;.8674,-4.2527,0;.8674,-3.2527,0;4.9798,3.0146,0;5.5691,4.6433,0;.2231,1.2723,0;.8674,-1.5027,0;.8674,.5075,0;4.8043,3.999,0;3.6884,5.3237,0;-3.0467,2.4538,0;.8674,-7.7631,0;-.4327,-7.0162,0;2.1676,-7.0162,0;-.5517,4.2153,0;3.7479,2.5416,0;2.0727,4.5303,0;-.4338,-5.5117,0;2.1686,-5.5117,0;.4101,3.065,0;2.598,1.5714,0;.9213,3.5618,0;-2.0335,3.9544,0;-1.5804,1.3917,0;-.1701,-1.4753,0;-.4925,-.9187,0;1.9076,.4692,0;2.227,-.0878,0;-.1728,.4692,0;2.2273,-.9187,0;-.8967,-.6678,0;-1.0722,.3167,0;-1.4767,-.2633,0;1.6049,-2.1156,0;2.5452,-1.7753,0;2.2452,-2.4156,0;4.6631,1.9423,0;5.6476,2.1179,0;5.2431,1.5379,0;6.656,4.9052,0;6.0117,5.67,0;6.7163,5.6097,0;-3.307,3.5411,0;-4.0727,2.898,0;-4.0114,3.6024,0;.3674,-4.2527,0;1.3674,-4.2527,0;.3674,-3.2527,0;1.3674,-3.2527,0;5.472,3.1023,0;4.4876,2.9268,0;5.2469,5.0257,0;5.8912,4.2609,0;-.1593,.9502,0;1.1895,.8899,0;

Duplicates CHEMBL111553_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111553_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111553_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111553_p7.sdf

Formula	C₃₃H₄₄N₃O₂
MW	514.73
InChIKey	MYPRPKLBINTPDI-ADQCKPEQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	82
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.38
logP	5.9939
PSA	37.22
MR	165.312
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.14794
PM7_Total_Energy_ev	-5789.88491
PM7_Electronic_Energy_ev	-60888.10132
PM7_Dipole_Debye	4.36266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.242
PM7_LUMO_Energy_ev	-3.572
PM7_COSMO_Area_square_ang	552.78
PM7_COSMO_Volue_cubic_ang	691.11
PM7_Electron_Affinity_ev	3.572
PM7_Ionization_Energy_ev	11.242
PM7_Energy_Gap_ev	7.67
PM7_Global_Hardness_ev	3.835
PM7_Global_Softness_ev	0.2607561929595828
PM7_Chemical_Potential_ev	-7.407
PM7_Electronigativity_ev	7.407
PM7_Back_Donation_Energy_ev	-0.95875
PM7_Electrophilicity_ev	7.153018122555411
OPENEYE_Name	4-[(~{R})-[(1~{S},2~{S},4~{S},5~{R})-2,5-dimethyl-4-(2-phenylethyl)piperazin-1-ium-1-yl]-(3-methoxyphenyl)methyl]-~{N},~{N}-diethyl-benzamide
SMILES	c1ccc(cc1)CCN2CC([NH+](CC2C)C(c3ccc(cc3)C(=O)N(CC)CC)c4cccc(c4)OC)C
Canonical_SMILES	COc1cccc(c1)[C@H]([N@@H+]1C[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/p+1/fC33H44N3O2/h36H/q+1
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/p+1/t25-,26+,32-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:.8674,-7.2631,0;-.0001,-6.7656,0;1.7349,-6.7656,0;-.7232,3.7456,0;3.2775,2.711,0;2.1597,4.0379,0;-.0001,-5.7604,0;1.7349,-5.7604,0;-.0823,2.978,0;2.5087,2.0634,0;1.3909,3.3903,0;-1.7131,3.5706,0;-1.411,1.8621,0;3.0991,3.695,0;.8674,-5.2527,0;1.5615,2.3998,0;-.4211,2.0371,0;-2.062,2.6279,0;3.8639,4.3392,0;0,-1.0051,0;1.7348,0,0;;1.7348,-1.0051,0;-.9845,-.1755,0;2.0751,-1.9454,0;5.1554,2.0301,0;6.3339,5.2876,0;-3.6898,3.2196,0;.8674,-4.2527,0;.8674,-3.2527,0;4.9798,3.0146,0;5.5691,4.6433,0;.2231,1.2723,0;.8674,-1.5027,0;.8674,.5075,0;4.8043,3.999,0;3.6884,5.3237,0;-3.0467,2.4538,0;.8674,-7.7631,0;-.4327,-7.0162,0;2.1676,-7.0162,0;-.5517,4.2153,0;3.7479,2.5416,0;2.0727,4.5303,0;-.4338,-5.5117,0;2.1686,-5.5117,0;.4101,3.065,0;2.598,1.5714,0;.9213,3.5618,0;-2.0335,3.9544,0;-1.5804,1.3917,0;-.1701,-1.4753,0;-.4925,-.9187,0;1.9076,.4692,0;2.227,-.0878,0;-.1728,.4692,0;2.2273,-.9187,0;-.8967,-.6678,0;-1.0722,.3167,0;-1.4767,-.2633,0;1.6049,-2.1156,0;2.5452,-1.7753,0;2.2452,-2.4156,0;4.6631,1.9423,0;5.6476,2.1179,0;5.2431,1.5379,0;6.656,4.9052,0;6.0117,5.67,0;6.7163,5.6097,0;-3.307,3.5411,0;-4.0727,2.898,0;-4.0114,3.6024,0;.3674,-4.2527,0;1.3674,-4.2527,0;.3674,-3.2527,0;1.3674,-3.2527,0;5.472,3.1023,0;4.4876,2.9268,0;5.2469,5.0257,0;5.8912,4.2609,0;-.1593,.9502,0;1.1895,.8899,0;
Duplicates	CHEMBL111553_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111553_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111553_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111553_p7.sdf