CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101794_s0_p7 (1930)

Formula C₂₉H₃₄N₃O₃

MW 472.61

InChIKey MVMBBKRFSZGQCC-UONDIPNSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 4.4506

PSA 63.94

MR 145.169

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.5056

PM7_Total_Energy_ev -5458.59178

PM7_Electronic_Energy_ev -52565.66748

PM7_Dipole_Debye 13.16786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.196

PM7_LUMO_Energy_ev -4.319

PM7_COSMO_Area_square_ang 501.48

PM7_COSMO_Volue_cubic_ang 598.95

PM7_Electron_Affinity_ev 4.319

PM7_Ionization_Energy_ev 11.196

PM7_Energy_Gap_ev 6.877

PM7_Global_Hardness_ev 3.4385

PM7_Global_Softness_ev 0.2908244874218409

PM7_Chemical_Potential_ev -7.7575

PM7_Electronigativity_ev 7.7575

PM7_Back_Donation_Energy_ev -0.859625

PM7_Electrophilicity_ev 8.750735240657264

OPENEYE_Name ethyl (2~{S})-2-[4-(3,3-diphenylpropanoyl)piperazin-1-ium-1-yl]-2-(2-methyl-3-pyridyl)acetate

SMILES c1ccc(cc1)C(c2ccccc2)CC(=O)N3CC[NH+](CC3)C(c4cccnc4C)C(=O)OCC

Canonical_SMILES CCOC(=O)[C@H](c1cccnc1C)[NH+]1CCN(CC1)C(=O)CC(c1ccccc1)c1ccccc1

InChI 1/C29H33N3O3/c1-3-35-29(34)28(25-15-10-16-30-22(25)2)32-19-17-31(18-20-32)27(33)21-26(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-16,26,28H,3,17-21H2,1-2H3/p+1/fC29H34N3O3/h32H/q+1

InChI_3D 1S/C29H33N3O3/c1-3-35-29(34)28(25-15-10-16-30-22(25)2)32-19-17-31(18-20-32)27(33)21-26(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-16,26,28H,3,17-21H2,1-2H3/p+1/t28-/m0/s1

AuxInfo 1/1/N:25,24,27,1,2,3,4,5,6,7,8,9,10,11,12,13,20,21,22,23,26,17,14,15,16,28,18,29,19,30,31,32,33,34,35/E:(4,5)(6,7,8,9)(11,12,13,14)(17,18)(19,20)(23,24)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;d8s9;d10s11;s12;d16;;;;;s20;s21;s17;;s18;s25;s14s15s26;s16s19;d13s17;s18s20s21;s22s23s29;d18;d19;s19s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s32;/rC:4.7477,2.562,0;11.8162,-.0069,0;4.919,1.5767,0;5.5116,3.2074,0;11.6449,.9783,0;11.0523,-.6523,0;-.8675,.4975,0;5.8637,1.2334,0;6.4564,2.864,0;10.7002,1.3217,0;10.1076,-.309,0;;-.8675,1.5027,0;6.6372,1.8753,0;9.9267,.6798,0;.8675,.4975,0;.8675,1.5027,0;7.5988,-.6022,0;1.8805,-1.245,0;5.2345,-.1394,0;5.5366,-1.8477,0;4.2448,-.3144,0;4.5468,-2.0227,0;2.3856,2.3732,0;1.3768,-3.8423,0;7.9404,.3377,0;1.878,-2.977,0;8.282,1.2775,0;2.3818,-.3797,0;0,2.0104,0;5.8755,-.9069,0;3.896,-1.2569,0;8.242,-1.3679,0;.8805,-1.2435,0;2.3793,-2.1117,0;4.2778,2.7328,0;12.2861,-.1777,0;4.5357,1.2557,0;5.4238,3.6996,0;12.0283,1.2994,0;11.1401,-1.1445,0;-1.3001,.2469,0;5.9493,.7408,0;6.8383,3.1867,0;10.6146,1.8143,0;9.7256,-.6317,0;0,-.5,0;-1.3012,1.7514,0;5.6679,.11,0;5.0637,.3305,0;5.5373,-2.3477,0;6.0292,-1.9334,0;4.2455,.1856,0;3.7527,-.2259,0;4.1149,-2.2746,0;4.719,-2.4921,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.8094,-4.093,0;.9441,-3.5917,0;1.1261,-4.275,0;8.4103,.1669,0;7.4705,.5085,0;1.4454,-2.7264,0;2.3107,-3.2277,0;8.4527,1.7475,0;2.6324,.053,0;3.5756,-1.6407,0;

Duplicates CHEMBL101794_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101794_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101794_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101794_s0_p7.sdf

Formula	C₂₉H₃₄N₃O₃
MW	472.61
InChIKey	MVMBBKRFSZGQCC-UONDIPNSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	4.4506
PSA	63.94
MR	145.169
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.5056
PM7_Total_Energy_ev	-5458.59178
PM7_Electronic_Energy_ev	-52565.66748
PM7_Dipole_Debye	13.16786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.196
PM7_LUMO_Energy_ev	-4.319
PM7_COSMO_Area_square_ang	501.48
PM7_COSMO_Volue_cubic_ang	598.95
PM7_Electron_Affinity_ev	4.319
PM7_Ionization_Energy_ev	11.196
PM7_Energy_Gap_ev	6.877
PM7_Global_Hardness_ev	3.4385
PM7_Global_Softness_ev	0.2908244874218409
PM7_Chemical_Potential_ev	-7.7575
PM7_Electronigativity_ev	7.7575
PM7_Back_Donation_Energy_ev	-0.859625
PM7_Electrophilicity_ev	8.750735240657264
OPENEYE_Name	ethyl (2~{S})-2-[4-(3,3-diphenylpropanoyl)piperazin-1-ium-1-yl]-2-(2-methyl-3-pyridyl)acetate
SMILES	c1ccc(cc1)C(c2ccccc2)CC(=O)N3CC[NH+](CC3)C(c4cccnc4C)C(=O)OCC
Canonical_SMILES	CCOC(=O)[C@H](c1cccnc1C)[NH+]1CCN(CC1)C(=O)CC(c1ccccc1)c1ccccc1
InChI	1/C29H33N3O3/c1-3-35-29(34)28(25-15-10-16-30-22(25)2)32-19-17-31(18-20-32)27(33)21-26(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-16,26,28H,3,17-21H2,1-2H3/p+1/fC29H34N3O3/h32H/q+1
InChI_3D	1S/C29H33N3O3/c1-3-35-29(34)28(25-15-10-16-30-22(25)2)32-19-17-31(18-20-32)27(33)21-26(23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-16,26,28H,3,17-21H2,1-2H3/p+1/t28-/m0/s1
AuxInfo	1/1/N:25,24,27,1,2,3,4,5,6,7,8,9,10,11,12,13,20,21,22,23,26,17,14,15,16,28,18,29,19,30,31,32,33,34,35/E:(4,5)(6,7,8,9)(11,12,13,14)(17,18)(19,20)(23,24)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;s5;d6;d7;s7;d8s9;d10s11;s12;d16;;;;;s20;s21;s17;;s18;s25;s14s15s26;s16s19;d13s17;s18s20s21;s22s23s29;d18;d19;s19s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s29;s32;/rC:4.7477,2.562,0;11.8162,-.0069,0;4.919,1.5767,0;5.5116,3.2074,0;11.6449,.9783,0;11.0523,-.6523,0;-.8675,.4975,0;5.8637,1.2334,0;6.4564,2.864,0;10.7002,1.3217,0;10.1076,-.309,0;;-.8675,1.5027,0;6.6372,1.8753,0;9.9267,.6798,0;.8675,.4975,0;.8675,1.5027,0;7.5988,-.6022,0;1.8805,-1.245,0;5.2345,-.1394,0;5.5366,-1.8477,0;4.2448,-.3144,0;4.5468,-2.0227,0;2.3856,2.3732,0;1.3768,-3.8423,0;7.9404,.3377,0;1.878,-2.977,0;8.282,1.2775,0;2.3818,-.3797,0;0,2.0104,0;5.8755,-.9069,0;3.896,-1.2569,0;8.242,-1.3679,0;.8805,-1.2435,0;2.3793,-2.1117,0;4.2778,2.7328,0;12.2861,-.1777,0;4.5357,1.2557,0;5.4238,3.6996,0;12.0283,1.2994,0;11.1401,-1.1445,0;-1.3001,.2469,0;5.9493,.7408,0;6.8383,3.1867,0;10.6146,1.8143,0;9.7256,-.6317,0;0,-.5,0;-1.3012,1.7514,0;5.6679,.11,0;5.0637,.3305,0;5.5373,-2.3477,0;6.0292,-1.9334,0;4.2455,.1856,0;3.7527,-.2259,0;4.1149,-2.2746,0;4.719,-2.4921,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;1.8094,-4.093,0;.9441,-3.5917,0;1.1261,-4.275,0;8.4103,.1669,0;7.4705,.5085,0;1.4454,-2.7264,0;2.3107,-3.2277,0;8.4527,1.7475,0;2.6324,.053,0;3.5756,-1.6407,0;
Duplicates	CHEMBL101794_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101794_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101794_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101794_s0_p7.sdf