CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184027_p7 (98762)

Formula C₂₄H₃₀N₃O₂

MW 392.52

InChIKey WVPYSZULKPMZLZ-JMMLSDBUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 4.6625

PSA 49.77

MR 125.747

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.18693

PM7_Total_Energy_ev -4495.34232

PM7_Electronic_Energy_ev -38476.06496

PM7_Dipole_Debye 7.31774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.595

PM7_LUMO_Energy_ev -4.053

PM7_COSMO_Area_square_ang 430.01

PM7_COSMO_Volue_cubic_ang 498.76

PM7_Electron_Affinity_ev 4.053

PM7_Ionization_Energy_ev 10.595

PM7_Energy_Gap_ev 6.542

PM7_Global_Hardness_ev 3.271

PM7_Global_Softness_ev 0.3057169061449098

PM7_Chemical_Potential_ev -7.324

PM7_Electronigativity_ev 7.324

PM7_Back_Donation_Energy_ev -0.81775

PM7_Electrophilicity_ev 8.19947661265668

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

SMILES c1cc2c(cc[nH]2)c(c1)N3CC[NH+](CC3)Cc4ccc(cc4)C(=O)OC(C)(C)C

Canonical_SMILES O=C(c1ccc(cc1)C[NH+]1CCN(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/p+1/fC24H30N3O2/h26H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:0,1.0058,0;4.2749,-6.2112,0;2.9474,-7.3283,0;3.6277,-5.442,0;2.3002,-6.5591,0;.868,1.5138,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;3.9315,-7.1504,0;2.6371,-5.6121,0;1.736,1.0058,0;.868,-.4978,0;4.5753,-7.9155,0;1.7346,-1.9959,0;-.0002,-1.9949,0;1.7341,-3.001,0;-.0007,-3,0;5.5224,-10.386,0;5.6436,-8.977,0;4.1134,-10.2647,0;1.9932,-4.847,0;4.8785,-9.6208,0;2.6938,1.3169,0;.8675,-1.4978,0;.8664,-3.508,0;5.5599,-7.7405,0;4.2346,-8.8557,0;-.4337,1.2545,0;4.7673,-6.1244,0;2.7777,-7.7986,0;3.7994,-4.9725,0;1.8082,-6.6481,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;1.905,-1.5258,0;2.2271,-2.0825,0;-.4927,-2.0811,0;-.1701,-1.5247,0;2.2264,-2.9134,0;1.9067,-3.4702,0;-.1738,-3.4691,0;-.4929,-2.912,0;5.1398,-10.7079,0;5.9049,-10.064,0;5.8443,-10.7685,0;5.9656,-9.3595,0;5.3217,-8.5944,0;6.0262,-8.655,0;3.7914,-9.8821,0;4.4353,-10.6473,0;3.7308,-10.5866,0;2.3758,-4.5251,0;1.6106,-5.1689,0;2.8483,1.7924,0;.5441,-3.8902,0;

Duplicates ChEBI184027_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184027_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184027_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184027_p7.sdf

Formula	C₂₄H₃₀N₃O₂
MW	392.52
InChIKey	WVPYSZULKPMZLZ-JMMLSDBUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	4.6625
PSA	49.77
MR	125.747
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.18693
PM7_Total_Energy_ev	-4495.34232
PM7_Electronic_Energy_ev	-38476.06496
PM7_Dipole_Debye	7.31774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.595
PM7_LUMO_Energy_ev	-4.053
PM7_COSMO_Area_square_ang	430.01
PM7_COSMO_Volue_cubic_ang	498.76
PM7_Electron_Affinity_ev	4.053
PM7_Ionization_Energy_ev	10.595
PM7_Energy_Gap_ev	6.542
PM7_Global_Hardness_ev	3.271
PM7_Global_Softness_ev	0.3057169061449098
PM7_Chemical_Potential_ev	-7.324
PM7_Electronigativity_ev	7.324
PM7_Back_Donation_Energy_ev	-0.81775
PM7_Electrophilicity_ev	8.19947661265668
OPENEYE_Name	~{tert}-butyl 4-[[4-(1~{H}-indol-4-yl)piperazin-1-ium-1-yl]methyl]benzoate
SMILES	c1cc2c(cc[nH]2)c(c1)N3CC[NH+](CC3)Cc4ccc(cc4)C(=O)OC(C)(C)C
Canonical_SMILES	O=C(c1ccc(cc1)C[NH+]1CCN(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/p+1/fC24H30N3O2/h26H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:0,1.0058,0;4.2749,-6.2112,0;2.9474,-7.3283,0;3.6277,-5.442,0;2.3002,-6.5591,0;.868,1.5138,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;3.9315,-7.1504,0;2.6371,-5.6121,0;1.736,1.0058,0;.868,-.4978,0;4.5753,-7.9155,0;1.7346,-1.9959,0;-.0002,-1.9949,0;1.7341,-3.001,0;-.0007,-3,0;5.5224,-10.386,0;5.6436,-8.977,0;4.1134,-10.2647,0;1.9932,-4.847,0;4.8785,-9.6208,0;2.6938,1.3169,0;.8675,-1.4978,0;.8664,-3.508,0;5.5599,-7.7405,0;4.2346,-8.8557,0;-.4337,1.2545,0;4.7673,-6.1244,0;2.7777,-7.7986,0;3.7994,-4.9725,0;1.8082,-6.6481,0;.868,2.0138,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;1.905,-1.5258,0;2.2271,-2.0825,0;-.4927,-2.0811,0;-.1701,-1.5247,0;2.2264,-2.9134,0;1.9067,-3.4702,0;-.1738,-3.4691,0;-.4929,-2.912,0;5.1398,-10.7079,0;5.9049,-10.064,0;5.8443,-10.7685,0;5.9656,-9.3595,0;5.3217,-8.5944,0;6.0262,-8.655,0;3.7914,-9.8821,0;4.4353,-10.6473,0;3.7308,-10.5866,0;2.3758,-4.5251,0;1.6106,-5.1689,0;2.8483,1.7924,0;.5441,-3.8902,0;
Duplicates	ChEBI184027_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184027_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184027_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184027_p7.sdf