CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184027_p0 (98761)

Formula C₂₄H₂₉N₃O₂

MW 391.51

InChIKey WVPYSZULKPMZLZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

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 0

XLogP3 0

XLogP 4.33

logP 4.4483

PSA 48.57

MR 124.784

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.79736

PM7_Total_Energy_ev -4488.01085

PM7_Electronic_Energy_ev -37968.34275

PM7_Dipole_Debye 1.70819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.777

PM7_LUMO_Energy_ev -0.424

PM7_COSMO_Area_square_ang 430.49

PM7_COSMO_Volue_cubic_ang 494.89

PM7_Electron_Affinity_ev 0.424

PM7_Ionization_Energy_ev 7.777

PM7_Energy_Gap_ev 7.353

PM7_Global_Hardness_ev 3.6765

PM7_Global_Softness_ev 0.27199782401740785

PM7_Chemical_Potential_ev -4.1005

PM7_Electronigativity_ev 4.1005

PM7_Back_Donation_Energy_ev -0.919125

PM7_Electrophilicity_ev 2.286699340405277

OPENEYE_Name ~{tert}-butyl 4-[[4-(1~{H}-indol-4-yl)piperazin-1-yl]methyl]benzoate

SMILES c1cc2c(cc[nH]2)c(c1)N3CCN(CC3)Cc4ccc(cc4)C(=O)OC(C)(C)C

Canonical_SMILES O=C(c1ccc(cc1)CN1CCN(CC1)c1cccc2c1cc[nH]2)OC(C)(C)C

InChI 1/C24H29N3O2/c1-24(2,3)29-23(28)19-9-7-18(8-10-19)17-26-13-15-27(16-14-26)22-6-4-5-21-20(22)11-12-25-21/h4-12,25H,13-17H2,1-3H3

InChI_3D 1S/C24H29N3O2/c1-24(2,3)29-23(28)19-9-7-18(8-10-19)17-26-13-15-27(16-14-26)22-6-4-5-21-20(22)11-12-25-21/h4-12,25H,13-17H2,1-3H3

AuxInfo 1/0/N:20,21,22,1,6,7,4,5,2,3,8,9,18,19,16,17,23,12,11,10,13,14,15,24,25,27,26,28,29/E:(1,2,3)(7,8)(9,10)(13,14)(15,16)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;d8;s8;s2d3;s4d5;s6d10;d7s10;s11;;;s16;s17;;;;s12;s20s21s22;s9s13;s14s16s17;s18s19s23;d15;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;/rC:0,1.0058,0;1.7321,-7.0214,0;-.0029,-7.0204,0;1.7326,-6.0162,0;-.0024,-6.0152,0;.868,1.5138,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.8643,-7.5184,0;.8654,-5.508,0;1.736,1.0058,0;.868,-.4978,0;.8638,-8.5184,0;-.0002,-1.9949,0;1.7346,-1.9959,0;-.0007,-3,0;1.7341,-3.001,0;-.0035,-11.0179,0;.997,-10.0185,0;-1.003,-10.0174,0;.8659,-4.508,0;-.003,-10.0179,0;2.6938,1.3169,0;.8675,-1.4978,0;.8664,-3.508,0;1.7296,-9.0188,0;-.0025,-9.0179,0;-.4337,1.2545,0;2.1646,-7.2722,0;-.4357,-7.2709,0;2.1665,-5.7677,0;-.436,-5.7663,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;-.1701,-1.5247,0;-.4927,-2.0811,0;2.2271,-2.0825,0;1.905,-1.5258,0;-.4929,-2.912,0;-.1738,-3.4691,0;1.9067,-3.4702,0;2.2264,-2.9134,0;-.5035,-11.0177,0;.4965,-11.0182,0;-.0038,-11.5179,0;.9968,-10.5185,0;.9973,-9.5185,0;1.497,-10.0187,0;-1.0027,-9.5174,0;-1.0032,-10.5174,0;-1.503,-10.0172,0;1.3659,-4.5083,0;.3659,-4.5077,0;2.8483,1.7924,0;

Duplicates ChEBI184027_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184027_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184027_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184027_p0.sdf

Formula	C₂₄H₂₉N₃O₂
MW	391.51
InChIKey	WVPYSZULKPMZLZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
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	0
XLogP3	0
XLogP	4.33
logP	4.4483
PSA	48.57
MR	124.784
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.79736
PM7_Total_Energy_ev	-4488.01085
PM7_Electronic_Energy_ev	-37968.34275
PM7_Dipole_Debye	1.70819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.777
PM7_LUMO_Energy_ev	-0.424
PM7_COSMO_Area_square_ang	430.49
PM7_COSMO_Volue_cubic_ang	494.89
PM7_Electron_Affinity_ev	0.424
PM7_Ionization_Energy_ev	7.777
PM7_Energy_Gap_ev	7.353
PM7_Global_Hardness_ev	3.6765
PM7_Global_Softness_ev	0.27199782401740785
PM7_Chemical_Potential_ev	-4.1005
PM7_Electronigativity_ev	4.1005
PM7_Back_Donation_Energy_ev	-0.919125
PM7_Electrophilicity_ev	2.286699340405277
OPENEYE_Name	~{tert}-butyl 4-[[4-(1~{H}-indol-4-yl)piperazin-1-yl]methyl]benzoate
SMILES	c1cc2c(cc[nH]2)c(c1)N3CCN(CC3)Cc4ccc(cc4)C(=O)OC(C)(C)C
Canonical_SMILES	O=C(c1ccc(cc1)CN1CCN(CC1)c1cccc2c1cc[nH]2)OC(C)(C)C
InChI	1/C24H29N3O2/c1-24(2,3)29-23(28)19-9-7-18(8-10-19)17-26-13-15-27(16-14-26)22-6-4-5-21-20(22)11-12-25-21/h4-12,25H,13-17H2,1-3H3
InChI_3D	1S/C24H29N3O2/c1-24(2,3)29-23(28)19-9-7-18(8-10-19)17-26-13-15-27(16-14-26)22-6-4-5-21-20(22)11-12-25-21/h4-12,25H,13-17H2,1-3H3
AuxInfo	1/0/N:20,21,22,1,6,7,4,5,2,3,8,9,18,19,16,17,23,12,11,10,13,14,15,24,25,27,26,28,29/E:(1,2,3)(7,8)(9,10)(13,14)(15,16)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;d8;s8;s2d3;s4d5;s6d10;d7s10;s11;;;s16;s17;;;;s12;s20s21s22;s9s13;s14s16s17;s18s19s23;d15;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s25;/rC:0,1.0058,0;1.7321,-7.0214,0;-.0029,-7.0204,0;1.7326,-6.0162,0;-.0024,-6.0152,0;.868,1.5138,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;.8643,-7.5184,0;.8654,-5.508,0;1.736,1.0058,0;.868,-.4978,0;.8638,-8.5184,0;-.0002,-1.9949,0;1.7346,-1.9959,0;-.0007,-3,0;1.7341,-3.001,0;-.0035,-11.0179,0;.997,-10.0185,0;-1.003,-10.0174,0;.8659,-4.508,0;-.003,-10.0179,0;2.6938,1.3169,0;.8675,-1.4978,0;.8664,-3.508,0;1.7296,-9.0188,0;-.0025,-9.0179,0;-.4337,1.2545,0;2.1646,-7.2722,0;-.4357,-7.2709,0;2.1665,-5.7677,0;-.436,-5.7663,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;-.1701,-1.5247,0;-.4927,-2.0811,0;2.2271,-2.0825,0;1.905,-1.5258,0;-.4929,-2.912,0;-.1738,-3.4691,0;1.9067,-3.4702,0;2.2264,-2.9134,0;-.5035,-11.0177,0;.4965,-11.0182,0;-.0038,-11.5179,0;.9968,-10.5185,0;.9973,-9.5185,0;1.497,-10.0187,0;-1.0027,-9.5174,0;-1.0032,-10.5174,0;-1.503,-10.0172,0;1.3659,-4.5083,0;.3659,-4.5077,0;2.8483,1.7924,0;
Duplicates	ChEBI184027_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184027_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184027_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184027_p0.sdf