CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177808_p7 (94060)

Formula C₂₅H₃₂N₃O₄

MW 438.55

InChIKey RXAVJRAUFOPBOO-VNOLGWSINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 3.9436

PSA 68.23

MR 133.886

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.52286

PM7_Total_Energy_ev -5235.06626

PM7_Electronic_Energy_ev -47868.68701

PM7_Dipole_Debye 1.60992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.913

PM7_LUMO_Energy_ev -3.729

PM7_COSMO_Area_square_ang 458.75

PM7_COSMO_Volue_cubic_ang 538.46

PM7_Electron_Affinity_ev 3.729

PM7_Ionization_Energy_ev 10.913

PM7_Energy_Gap_ev 7.184

PM7_Global_Hardness_ev 3.592

PM7_Global_Softness_ev 0.27839643652561247

PM7_Chemical_Potential_ev -7.321

PM7_Electronigativity_ev 7.321

PM7_Back_Donation_Energy_ev -0.898

PM7_Electrophilicity_ev 7.460612611358575

OPENEYE_Name ethyl 5,6-dimethoxy-3-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-1~{H}-indole-2-carboxylate

SMILES c1ccc(cc1)N2CC[NH+](CC2)CCc3c4cc(c(cc4[nH]c3C(=O)OCC)OC)OC

Canonical_SMILES CCOC(=O)c1[nH]c2c(c1CC[NH+]1CCN(CC1)c1ccccc1)cc(c(c2)OC)OC

InChI 1/C25H31N3O4/c1-4-32-25(29)24-19(20-16-22(30-2)23(31-3)17-21(20)26-24)10-11-27-12-14-28(15-13-27)18-8-6-5-7-9-18/h5-9,16-17,26H,4,10-15H2,1-3H3/p+1/fC25H32N3O4/h27H/q+1

InChI_3D 1S/C25H31N3O4/c1-4-32-25(29)24-19(20-16-22(30-2)23(31-3)17-21(20)26-24)10-11-27-12-14-28(15-13-27)18-8-6-5-7-9-18/h5-9,16-17,26H,4,10-15H2,1-3H3/p+1

AuxInfo 1/1/N:20,21,22,25,1,2,3,4,5,23,24,18,19,16,17,6,7,11,9,8,10,12,13,14,15,26,28,27,29,30,31,32/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s8;d7s8;d4s5;s6;s7d12;d9;s14;;;s16;s17;;;;s9;s23;s20;s10s14;s11s16s17;s18s19s24;d15;s12s21;s13s22;s15s25;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;/rC:1.9625,-8.5303,0;1.3461,-7.7428,0;2.9535,-8.396,0;1.7245,-6.8116,0;3.3319,-7.4647,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.7193,-6.6678,0;;0,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;2.4794,-4.9538,0;4.0866,-5.6069,0;2.8578,-4.0227,0;4.465,-4.6757,0;6.7859,-.3635,0;-1.732,-.0025,0;-.8705,2.5032,0;3.0028,-1.2636,0;3.3117,-2.2146,0;5.7859,-.3636,0;2.6938,1.3169,0;3.0957,-5.7414,0;3.8524,-3.879,0;4.7857,1.3684,0;-.8653,-.5013,0;-.8675,1.5032,0;4.7859,-.3636,0;1.7743,-8.9935,0;.8509,-7.8122,0;3.2599,-8.791,0;1.4163,-6.4179,0;3.8273,-7.3976,0;.8677,-.9978,0;.868,2.0138,0;2.1448,-5.3254,0;2.0557,-4.6884,0;4.5754,-5.7122,0;4.0673,-6.1065,0;2.3687,-3.9187,0;2.8743,-3.5229,0;4.8017,-4.3061,0;4.888,-4.9423,0;6.7859,-.8635,0;6.7858,.1365,0;7.2859,-.3635,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-1.3704,2.5018,0;-.8719,3.0032,0;-.3705,2.5047,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;5.7858,.1364,0;5.7859,-.8636,0;2.8483,1.7924,0;4.2948,-3.646,0;

Duplicates ChEBI177808_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177808_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177808_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177808_p7.sdf

Formula	C₂₅H₃₂N₃O₄
MW	438.55
InChIKey	RXAVJRAUFOPBOO-VNOLGWSINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	3.9436
PSA	68.23
MR	133.886
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.52286
PM7_Total_Energy_ev	-5235.06626
PM7_Electronic_Energy_ev	-47868.68701
PM7_Dipole_Debye	1.60992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.913
PM7_LUMO_Energy_ev	-3.729
PM7_COSMO_Area_square_ang	458.75
PM7_COSMO_Volue_cubic_ang	538.46
PM7_Electron_Affinity_ev	3.729
PM7_Ionization_Energy_ev	10.913
PM7_Energy_Gap_ev	7.184
PM7_Global_Hardness_ev	3.592
PM7_Global_Softness_ev	0.27839643652561247
PM7_Chemical_Potential_ev	-7.321
PM7_Electronigativity_ev	7.321
PM7_Back_Donation_Energy_ev	-0.898
PM7_Electrophilicity_ev	7.460612611358575
OPENEYE_Name	ethyl 5,6-dimethoxy-3-[2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-1~{H}-indole-2-carboxylate
SMILES	c1ccc(cc1)N2CC[NH+](CC2)CCc3c4cc(c(cc4[nH]c3C(=O)OCC)OC)OC
Canonical_SMILES	CCOC(=O)c1[nH]c2c(c1CC[NH+]1CCN(CC1)c1ccccc1)cc(c(c2)OC)OC
InChI	1/C25H31N3O4/c1-4-32-25(29)24-19(20-16-22(30-2)23(31-3)17-21(20)26-24)10-11-27-12-14-28(15-13-27)18-8-6-5-7-9-18/h5-9,16-17,26H,4,10-15H2,1-3H3/p+1/fC25H32N3O4/h27H/q+1
InChI_3D	1S/C25H31N3O4/c1-4-32-25(29)24-19(20-16-22(30-2)23(31-3)17-21(20)26-24)10-11-27-12-14-28(15-13-27)18-8-6-5-7-9-18/h5-9,16-17,26H,4,10-15H2,1-3H3/p+1
AuxInfo	1/1/N:20,21,22,25,1,2,3,4,5,23,24,18,19,16,17,6,7,11,9,8,10,12,13,14,15,26,28,27,29,30,31,32/E:(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s8;d7s8;d4s5;s6;s7d12;d9;s14;;;s16;s17;;;;s9;s23;s20;s10s14;s11s16s17;s18s19s24;d15;s12s21;s13s22;s15s25;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;/rC:1.9625,-8.5303,0;1.3461,-7.7428,0;2.9535,-8.396,0;1.7245,-6.8116,0;3.3319,-7.4647,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.7193,-6.6678,0;;0,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;2.4794,-4.9538,0;4.0866,-5.6069,0;2.8578,-4.0227,0;4.465,-4.6757,0;6.7859,-.3635,0;-1.732,-.0025,0;-.8705,2.5032,0;3.0028,-1.2636,0;3.3117,-2.2146,0;5.7859,-.3636,0;2.6938,1.3169,0;3.0957,-5.7414,0;3.8524,-3.879,0;4.7857,1.3684,0;-.8653,-.5013,0;-.8675,1.5032,0;4.7859,-.3636,0;1.7743,-8.9935,0;.8509,-7.8122,0;3.2599,-8.791,0;1.4163,-6.4179,0;3.8273,-7.3976,0;.8677,-.9978,0;.868,2.0138,0;2.1448,-5.3254,0;2.0557,-4.6884,0;4.5754,-5.7122,0;4.0673,-6.1065,0;2.3687,-3.9187,0;2.8743,-3.5229,0;4.8017,-4.3061,0;4.888,-4.9423,0;6.7859,-.8635,0;6.7858,.1365,0;7.2859,-.3635,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;-1.3704,2.5018,0;-.8719,3.0032,0;-.3705,2.5047,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.7873,-2.0602,0;2.8362,-2.3691,0;5.7858,.1364,0;5.7859,-.8636,0;2.8483,1.7924,0;4.2948,-3.646,0;
Duplicates	ChEBI177808_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177808_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177808_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177808_p7.sdf