CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111656_p7 (12721)

Formula C₂₉H₄₄N₃O₂

MW 466.69

InChIKey QGBFTFIRRDZUAM-OHKBVOLCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 78

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 80

Rotat_Bonds 11

Unbranched_Chain 4

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 1

XLogP3 0

XLogP 5.99

logP 5.5513

PSA 37.22

MR 150.439

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.6914

PM7_Total_Energy_ev -5299.11229

PM7_Electronic_Energy_ev -54842.6961

PM7_Dipole_Debye 7.87155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.246

PM7_LUMO_Energy_ev -3.569

PM7_COSMO_Area_square_ang 506.04

PM7_COSMO_Volue_cubic_ang 639.96

PM7_Electron_Affinity_ev 3.569

PM7_Ionization_Energy_ev 11.246

PM7_Energy_Gap_ev 7.677

PM7_Global_Hardness_ev 3.8385

PM7_Global_Softness_ev 0.2605184316790413

PM7_Chemical_Potential_ev -7.4075

PM7_Electronigativity_ev 7.4075

PM7_Back_Donation_Energy_ev -0.959625

PM7_Electrophilicity_ev 7.147460759411229

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

SMILES c1cc(cc(c1)OC)C(c2ccc(cc2)C(=O)N(CC)CC)[NH+]3CC(N(CC3C)CCCC)C

Canonical_SMILES CCCCN1C[C@H](C)[N@@H+](C[C@H]1C)[C@@H](c1cccc(c1)OC)c1ccc(cc1)C(=O)N(CC)CC

InChI 1/C29H43N3O2/c1-7-10-18-31-20-23(5)32(21-22(31)4)28(26-12-11-13-27(19-26)34-6)24-14-16-25(17-15-24)29(33)30(8-2)9-3/h11-17,19,22-23,28H,7-10,18,20-21H2,1-6H3/p+1/fC29H44N3O2/h32H/q+1

InChI_3D 1S/C29H43N3O2/c1-7-10-18-31-20-23(5)32(21-22(31)4)28(26-12-11-13-27(19-26)34-6)24-14-16-25(17-15-24)29(33)30(8-2)9-3/h11-17,19,22-23,28H,7-10,18,20-21H2,1-6H3/p+1/t22-,23+,28-/m1/s1

AuxInfo 1/1/N:20,21,22,19,18,23,24,27,28,25,1,4,7,5,6,2,3,26,8,14,15,17,16,10,9,11,12,29,13,32,30,31,33,34/E:(2,3)(8,9)(14,15)(16,17)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;s9;;;s14;s15;s16;s17;;;;;s20;s24;s25;s21;s22;s10s11;s14s17s26;s15s16s29;s13s27s28;d13;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;/rC:-.7232,3.7456,0;3.2775,2.711,0;2.1597,4.0379,0;-.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;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;.8674,-6.2527,0;5.1554,2.0301,0;6.3339,5.2876,0;-3.6898,3.2196,0;.8674,-5.2527,0;.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;-.5517,4.2153,0;3.7479,2.5416,0;2.0727,4.5303,0;.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;1.3674,-6.2527,0;.3674,-6.2527,0;.8674,-6.7527,0;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;1.3674,-5.2527,0;.3674,-5.2527,0;.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 CHEMBL111656_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111656_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111656_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111656_p7.sdf

Formula	C₂₉H₄₄N₃O₂
MW	466.69
InChIKey	QGBFTFIRRDZUAM-OHKBVOLCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	78
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	80
Rotat_Bonds	11
Unbranched_Chain	4
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	1
XLogP3	0
XLogP	5.99
logP	5.5513
PSA	37.22
MR	150.439
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.6914
PM7_Total_Energy_ev	-5299.11229
PM7_Electronic_Energy_ev	-54842.6961
PM7_Dipole_Debye	7.87155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.246
PM7_LUMO_Energy_ev	-3.569
PM7_COSMO_Area_square_ang	506.04
PM7_COSMO_Volue_cubic_ang	639.96
PM7_Electron_Affinity_ev	3.569
PM7_Ionization_Energy_ev	11.246
PM7_Energy_Gap_ev	7.677
PM7_Global_Hardness_ev	3.8385
PM7_Global_Softness_ev	0.2605184316790413
PM7_Chemical_Potential_ev	-7.4075
PM7_Electronigativity_ev	7.4075
PM7_Back_Donation_Energy_ev	-0.959625
PM7_Electrophilicity_ev	7.147460759411229
OPENEYE_Name	4-[(~{R})-[(1~{S},2~{S},4~{S},5~{R})-4-butyl-2,5-dimethyl-piperazin-1-ium-1-yl]-(3-methoxyphenyl)methyl]-~{N},~{N}-diethyl-benzamide
SMILES	c1cc(cc(c1)OC)C(c2ccc(cc2)C(=O)N(CC)CC)[NH+]3CC(N(CC3C)CCCC)C
Canonical_SMILES	CCCCN1C[C@H](C)[N@@H+](C[C@H]1C)[C@@H](c1cccc(c1)OC)c1ccc(cc1)C(=O)N(CC)CC
InChI	1/C29H43N3O2/c1-7-10-18-31-20-23(5)32(21-22(31)4)28(26-12-11-13-27(19-26)34-6)24-14-16-25(17-15-24)29(33)30(8-2)9-3/h11-17,19,22-23,28H,7-10,18,20-21H2,1-6H3/p+1/fC29H44N3O2/h32H/q+1
InChI_3D	1S/C29H43N3O2/c1-7-10-18-31-20-23(5)32(21-22(31)4)28(26-12-11-13-27(19-26)34-6)24-14-16-25(17-15-24)29(33)30(8-2)9-3/h11-17,19,22-23,28H,7-10,18,20-21H2,1-6H3/p+1/t22-,23+,28-/m1/s1
AuxInfo	1/1/N:20,21,22,19,18,23,24,27,28,25,1,4,7,5,6,2,3,26,8,14,15,17,16,10,9,11,12,29,13,32,30,31,33,34/E:(2,3)(8,9)(14,15)(16,17)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;d7s8;s9;;;s14;s15;s16;s17;;;;;s20;s24;s25;s21;s22;s10s11;s14s17s26;s15s16s29;s13s27s28;d13;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;/rC:-.7232,3.7456,0;3.2775,2.711,0;2.1597,4.0379,0;-.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;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;.8674,-6.2527,0;5.1554,2.0301,0;6.3339,5.2876,0;-3.6898,3.2196,0;.8674,-5.2527,0;.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;-.5517,4.2153,0;3.7479,2.5416,0;2.0727,4.5303,0;.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;1.3674,-6.2527,0;.3674,-6.2527,0;.8674,-6.7527,0;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;1.3674,-5.2527,0;.3674,-5.2527,0;.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	CHEMBL111656_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111656_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111656_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111656_p7.sdf