CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195819_m2_p0_t1 (2538553)

Formula C₂₂H₂₂N₅O₃

MW 404.45

InChIKey DTTMVAWVXDJYSD-YGTFJSBBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 2.0769

PSA 106.89

MR 126.384

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 205.42072

PM7_Total_Energy_ev -4805.47549

PM7_Electronic_Energy_ev -40030.35505

PM7_Dipole_Debye 34.68109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.946

PM7_LUMO_Energy_ev -4.28

PM7_COSMO_Area_square_ang 414.47

PM7_COSMO_Volue_cubic_ang 469.6

PM7_Electron_Affinity_ev 4.28

PM7_Ionization_Energy_ev 9.946

PM7_Energy_Gap_ev 5.666

PM7_Global_Hardness_ev 2.833

PM7_Global_Softness_ev 0.35298270384751146

PM7_Chemical_Potential_ev -7.113

PM7_Electronigativity_ev 7.113

PM7_Back_Donation_Energy_ev -0.70825

PM7_Electrophilicity_ev 8.929539181080127

OPENEYE_Name 2-[(~{E})-[2-(2-hydroxy-1~{H}-indol-3-yl)indol-3-ylidene]amino]oxy-1-piperazin-4-ium-1-yl-ethanone

SMILES c1ccc2c(c1)c(c([nH]2)O)C3=Nc4ccccc4C3=NOCC(=O)N5CC[NH2+]CC5

Canonical_SMILES O=C(N1CC[NH2+]CC1)CO/N=C/1c2ccccc2N=C1c1c(O)[nH]c2c1cccc2

InChI 1/C22H21N5O3/c28-18(27-11-9-23-10-12-27)13-30-26-20-15-6-2-4-8-17(15)24-21(20)19-14-5-1-3-7-16(14)25-22(19)29/h1-8,23,25,29H,9-13H2/p+1/fC22H22N5O3/h23H/q+1

InChI_3D 1S/C22H21N5O3/c28-18(27-11-9-23-10-12-27)13-30-26-20-15-6-2-4-8-17(15)24-21(20)19-14-5-1-3-7-16(14)25-22(19)29/h1-8,23,25,29H,9-13H2/p+1/b26-20+

AuxInfo 1/1/N:1,2,4,3,5,6,8,7,20,21,18,19,22,9,10,13,12,17,11,16,15,14,27,23,25,24,26,28,29,30/E:(9,10)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;s9;d7s10;d8s9;d11;s11;s10s15;;;;s18;s19;s17;s12d15;w16;s13s14;s17s18s19;s20s21;d17;s14;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s27;s27;s29;/rC:;4.4955,-4.2335,0;3.5389,-4.5442,0;0,1.0058,0;.868,-.4978,0;4.7008,-3.2542,0;2.7876,-3.8756,0;.868,1.5138,0;1.736,-.0012,0;3.9604,-2.582,0;2.6938,-.3125,0;3.0027,-2.8931,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;3.9606,-1.5749,0;7.3014,-.2188,0;8.3165,-1.6205,0;9.0224,-.0358,0;9.2346,-2.0295,0;9.9405,-.4448,0;6.4923,-.8065,0;2.4109,-2.0783,0;4.7697,-.9873,0;2.6938,1.3169,0;8.2149,-.6257,0;10.0512,-1.4436,0;7.197,.7757,0;4.2858,.5024,0;5.6832,-1.3941,0;-.4327,-.2506,0;4.8676,-4.5676,0;3.4364,-5.0336,0;-.4337,1.2545,0;.8677,-.9978,0;5.1765,-3.1,0;2.3121,-4.03,0;.868,2.0138,0;7.8178,-1.5846,0;8.195,-2.1055,0;9.3016,.3789,0;8.6621,.3109,0;8.9542,-2.4434,0;9.5929,-2.3782,0;10.4394,-.4778,0;10.0606,.0406,0;6.1985,-.4019,0;6.7861,-1.211,0;2.8483,1.7924,0;10.2694,-1.8935,0;10.5316,-1.3049,0;4.5358,.0694,0;

Duplicates CHEMBL5195819_m2_p0_t1;CHEMBL5195819_m2_p7_t1;CHEMBL5222324_p0_t1;CHEMBL5222324_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195819_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195819_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195819_m2_p0_t1.sdf

Formula	C₂₂H₂₂N₅O₃
MW	404.45
InChIKey	DTTMVAWVXDJYSD-YGTFJSBBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	2.0769
PSA	106.89
MR	126.384
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	205.42072
PM7_Total_Energy_ev	-4805.47549
PM7_Electronic_Energy_ev	-40030.35505
PM7_Dipole_Debye	34.68109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.946
PM7_LUMO_Energy_ev	-4.28
PM7_COSMO_Area_square_ang	414.47
PM7_COSMO_Volue_cubic_ang	469.6
PM7_Electron_Affinity_ev	4.28
PM7_Ionization_Energy_ev	9.946
PM7_Energy_Gap_ev	5.666
PM7_Global_Hardness_ev	2.833
PM7_Global_Softness_ev	0.35298270384751146
PM7_Chemical_Potential_ev	-7.113
PM7_Electronigativity_ev	7.113
PM7_Back_Donation_Energy_ev	-0.70825
PM7_Electrophilicity_ev	8.929539181080127
OPENEYE_Name	2-[(~{E})-[2-(2-hydroxy-1~{H}-indol-3-yl)indol-3-ylidene]amino]oxy-1-piperazin-4-ium-1-yl-ethanone
SMILES	c1ccc2c(c1)c(c([nH]2)O)C3=Nc4ccccc4C3=NOCC(=O)N5CC[NH2+]CC5
Canonical_SMILES	O=C(N1CC[NH2+]CC1)CO/N=C/1c2ccccc2N=C1c1c(O)[nH]c2c1cccc2
InChI	1/C22H21N5O3/c28-18(27-11-9-23-10-12-27)13-30-26-20-15-6-2-4-8-17(15)24-21(20)19-14-5-1-3-7-16(14)25-22(19)29/h1-8,23,25,29H,9-13H2/p+1/fC22H22N5O3/h23H/q+1
InChI_3D	1S/C22H21N5O3/c28-18(27-11-9-23-10-12-27)13-30-26-20-15-6-2-4-8-17(15)24-21(20)19-14-5-1-3-7-16(14)25-22(19)29/h1-8,23,25,29H,9-13H2/p+1/b26-20+
AuxInfo	1/1/N:1,2,4,3,5,6,8,7,20,21,18,19,22,9,10,13,12,17,11,16,15,14,27,23,25,24,26,28,29,30/E:(9,10)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;s9;d7s10;d8s9;d11;s11;s10s15;;;;s18;s19;s17;s12d15;w16;s13s14;s17s18s19;s20s21;d17;s14;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s27;s27;s29;/rC:;4.4955,-4.2335,0;3.5389,-4.5442,0;0,1.0058,0;.868,-.4978,0;4.7008,-3.2542,0;2.7876,-3.8756,0;.868,1.5138,0;1.736,-.0012,0;3.9604,-2.582,0;2.6938,-.3125,0;3.0027,-2.8931,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;3.9606,-1.5749,0;7.3014,-.2188,0;8.3165,-1.6205,0;9.0224,-.0358,0;9.2346,-2.0295,0;9.9405,-.4448,0;6.4923,-.8065,0;2.4109,-2.0783,0;4.7697,-.9873,0;2.6938,1.3169,0;8.2149,-.6257,0;10.0512,-1.4436,0;7.197,.7757,0;4.2858,.5024,0;5.6832,-1.3941,0;-.4327,-.2506,0;4.8676,-4.5676,0;3.4364,-5.0336,0;-.4337,1.2545,0;.8677,-.9978,0;5.1765,-3.1,0;2.3121,-4.03,0;.868,2.0138,0;7.8178,-1.5846,0;8.195,-2.1055,0;9.3016,.3789,0;8.6621,.3109,0;8.9542,-2.4434,0;9.5929,-2.3782,0;10.4394,-.4778,0;10.0606,.0406,0;6.1985,-.4019,0;6.7861,-1.211,0;2.8483,1.7924,0;10.2694,-1.8935,0;10.5316,-1.3049,0;4.5358,.0694,0;
Duplicates	CHEMBL5195819_m2_p0_t1;CHEMBL5195819_m2_p7_t1;CHEMBL5222324_p0_t1;CHEMBL5222324_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195819_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195819_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195819_m2_p0_t1.sdf