CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177808_p0 (94059)

Formula C₂₅H₃₁N₃O₄

MW 437.54

InChIKey RXAVJRAUFOPBOO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 3.7294

PSA 67.03

MR 132.923

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.78086

PM7_Total_Energy_ev -5227.24784

PM7_Electronic_Energy_ev -45944.38329

PM7_Dipole_Debye 4.47587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.964

PM7_LUMO_Energy_ev -0.808

PM7_COSMO_Area_square_ang 471.49

PM7_COSMO_Volue_cubic_ang 538.67

PM7_Electron_Affinity_ev 0.808

PM7_Ionization_Energy_ev 7.964

PM7_Energy_Gap_ev 7.156

PM7_Global_Hardness_ev 3.578

PM7_Global_Softness_ev 0.27948574622694244

PM7_Chemical_Potential_ev -4.386

PM7_Electronigativity_ev 4.386

PM7_Back_Donation_Energy_ev -0.8945

PM7_Electrophilicity_ev 2.688233091112353

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

SMILES c1ccc(cc1)N2CCN(CC2)CCc3c4cc(c(cc4[nH]c3C(=O)OCC)OC)OC

Canonical_SMILES CCOC(=O)c1[nH]c2c(c1CCN1CCN(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

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

AuxInfo 1/0/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)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.1719,-7.9407,0;4.1932,-7.7355,0;5.8433,-7.1995,0;3.8826,-6.7795,0;5.5327,-6.2435,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.5508,-6.0286,0;;0,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;3.2631,-4.8723,0;4.913,-4.3363,0;2.9526,-3.9164,0;4.6025,-3.3804,0;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;4.2418,-5.0776,0;3.6207,-3.1657,0;4.7857,1.3684,0;-.8653,-.5013,0;-.8675,1.5032,0;4.7859,-.3636,0;5.3264,-8.4162,0;3.8591,-8.1076,0;6.3322,-7.3042,0;3.3932,-6.677,0;5.8684,-5.8729,0;.8677,-.9978,0;.868,2.0138,0;3.2465,-5.372,0;2.768,-4.9423,0;5.3547,-4.102,0;5.2201,-4.7309,0;2.5115,-4.1519,0;2.6432,-3.5236,0;4.6219,-2.8808,0;5.0977,-3.3118,0;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;

Duplicates ChEBI177808_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177808_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177808_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177808_p0.sdf

Formula	C₂₅H₃₁N₃O₄
MW	437.54
InChIKey	RXAVJRAUFOPBOO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	3.7294
PSA	67.03
MR	132.923
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.78086
PM7_Total_Energy_ev	-5227.24784
PM7_Electronic_Energy_ev	-45944.38329
PM7_Dipole_Debye	4.47587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.964
PM7_LUMO_Energy_ev	-0.808
PM7_COSMO_Area_square_ang	471.49
PM7_COSMO_Volue_cubic_ang	538.67
PM7_Electron_Affinity_ev	0.808
PM7_Ionization_Energy_ev	7.964
PM7_Energy_Gap_ev	7.156
PM7_Global_Hardness_ev	3.578
PM7_Global_Softness_ev	0.27948574622694244
PM7_Chemical_Potential_ev	-4.386
PM7_Electronigativity_ev	4.386
PM7_Back_Donation_Energy_ev	-0.8945
PM7_Electrophilicity_ev	2.688233091112353
OPENEYE_Name	ethyl 5,6-dimethoxy-3-[2-(4-phenylpiperazin-1-yl)ethyl]-1~{H}-indole-2-carboxylate
SMILES	c1ccc(cc1)N2CCN(CC2)CCc3c4cc(c(cc4[nH]c3C(=O)OCC)OC)OC
Canonical_SMILES	CCOC(=O)c1[nH]c2c(c1CCN1CCN(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
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
AuxInfo	1/0/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)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.1719,-7.9407,0;4.1932,-7.7355,0;5.8433,-7.1995,0;3.8826,-6.7795,0;5.5327,-6.2435,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.5508,-6.0286,0;;0,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;3.2631,-4.8723,0;4.913,-4.3363,0;2.9526,-3.9164,0;4.6025,-3.3804,0;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;4.2418,-5.0776,0;3.6207,-3.1657,0;4.7857,1.3684,0;-.8653,-.5013,0;-.8675,1.5032,0;4.7859,-.3636,0;5.3264,-8.4162,0;3.8591,-8.1076,0;6.3322,-7.3042,0;3.3932,-6.677,0;5.8684,-5.8729,0;.8677,-.9978,0;.868,2.0138,0;3.2465,-5.372,0;2.768,-4.9423,0;5.3547,-4.102,0;5.2201,-4.7309,0;2.5115,-4.1519,0;2.6432,-3.5236,0;4.6219,-2.8808,0;5.0977,-3.3118,0;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;
Duplicates	ChEBI177808_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177808_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177808_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177808_p0.sdf