CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199328_m2_p0_t1 (2542285)

Formula C₂₃H₂₄N₅O₃

MW 418.47

InChIKey BYPTVEFBLJNZQR-RTBFMFMLNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 2.0282

PSA 94.72

MR 131.285

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.53691

PM7_Total_Energy_ev -4955.37667

PM7_Electronic_Energy_ev -42163.43235

PM7_Dipole_Debye 35.25612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.905

PM7_LUMO_Energy_ev -4.319

PM7_COSMO_Area_square_ang 433.75

PM7_COSMO_Volue_cubic_ang 493.74

PM7_Electron_Affinity_ev 4.319

PM7_Ionization_Energy_ev 9.905

PM7_Energy_Gap_ev 5.586

PM7_Global_Hardness_ev 2.793

PM7_Global_Softness_ev 0.35803795202291444

PM7_Chemical_Potential_ev -7.112

PM7_Electronigativity_ev 7.112

PM7_Back_Donation_Energy_ev -0.69825

PM7_Electrophilicity_ev 9.054877192982456

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

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

Canonical_SMILES C[N@@H+]1CCN(CC1)C(=O)CO/N=C/1c2ccccc2N=C1c1c(O)[nH]c2c1cccc2

InChI 1/C23H23N5O3/c1-27-10-12-28(13-11-27)19(29)14-31-26-21-16-7-3-5-9-18(16)24-22(21)20-15-6-2-4-8-17(15)25-23(20)30/h2-9,25,30H,10-14H2,1H3/p+1/fC23H24N5O3/h27H/q+1

InChI_3D 1S/C23H23N5O3/c1-27-10-12-28(13-11-27)19(29)14-31-26-21-16-7-3-5-9-18(16)24-22(21)20-15-6-2-4-8-17(15)25-23(20)30/h2-9,25,30H,10-14H2,1H3/p+1/b26-21+

AuxInfo 1/1/N:22,1,2,4,3,5,6,8,7,20,21,18,19,23,9,10,13,12,17,11,16,15,14,24,26,25,28,27,29,30,31/E:(10,11)(12,13)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;s9;d7s10;d8s9;d11;s11;s10s15;;;;s18;s19;;s17;s12d15;w16;s13s14;s17s18s19;s20s21s22;d17;s14;s23s25;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s26;s28;s30;/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;6.2824,1.1801,0;8.0078,1.3611,0;6.1775,2.1797,0;7.9028,2.3608,0;5.7262,3.9884,0;6.4923,-.8065,0;2.4109,-2.0783,0;4.7697,-.9873,0;2.6938,1.3169,0;7.197,.7757,0;6.9872,2.7749,0;8.2149,-.6257,0;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;6.1623,.6947,0;5.7836,1.2146,0;8.4885,1.4984,0;8.226,.9113,0;5.6971,2.041,0;5.9567,2.6283,0;8.0258,2.8454,0;8.4016,2.3248,0;5.3795,3.6281,0;6.0729,4.3486,0;5.3659,4.3351,0;6.1985,-.4019,0;6.7861,-1.211,0;2.8483,1.7924,0;7.2677,3.1889,0;4.5358,.0694,0;

Duplicates CHEMBL5199328_m2_p0_t1;CHEMBL5199328_m2_p7_t1;CHEMBL5222552_p0_t1;CHEMBL5222552_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199328_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199328_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199328_m2_p0_t1.sdf

Formula	C₂₃H₂₄N₅O₃
MW	418.47
InChIKey	BYPTVEFBLJNZQR-RTBFMFMLNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	2.0282
PSA	94.72
MR	131.285
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.53691
PM7_Total_Energy_ev	-4955.37667
PM7_Electronic_Energy_ev	-42163.43235
PM7_Dipole_Debye	35.25612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.905
PM7_LUMO_Energy_ev	-4.319
PM7_COSMO_Area_square_ang	433.75
PM7_COSMO_Volue_cubic_ang	493.74
PM7_Electron_Affinity_ev	4.319
PM7_Ionization_Energy_ev	9.905
PM7_Energy_Gap_ev	5.586
PM7_Global_Hardness_ev	2.793
PM7_Global_Softness_ev	0.35803795202291444
PM7_Chemical_Potential_ev	-7.112
PM7_Electronigativity_ev	7.112
PM7_Back_Donation_Energy_ev	-0.69825
PM7_Electrophilicity_ev	9.054877192982456
OPENEYE_Name	2-[(~{E})-[2-(2-hydroxy-1~{H}-indol-3-yl)indol-3-ylidene]amino]oxy-1-(4-methylpiperazin-4-ium-1-yl)ethanone
SMILES	c1ccc2c(c1)c(c([nH]2)O)C3=Nc4ccccc4C3=NOCC(=O)N5CC[NH+](CC5)C
Canonical_SMILES	C[N@@H+]1CCN(CC1)C(=O)CO/N=C/1c2ccccc2N=C1c1c(O)[nH]c2c1cccc2
InChI	1/C23H23N5O3/c1-27-10-12-28(13-11-27)19(29)14-31-26-21-16-7-3-5-9-18(16)24-22(21)20-15-6-2-4-8-17(15)25-23(20)30/h2-9,25,30H,10-14H2,1H3/p+1/fC23H24N5O3/h27H/q+1
InChI_3D	1S/C23H23N5O3/c1-27-10-12-28(13-11-27)19(29)14-31-26-21-16-7-3-5-9-18(16)24-22(21)20-15-6-2-4-8-17(15)25-23(20)30/h2-9,25,30H,10-14H2,1H3/p+1/b26-21+
AuxInfo	1/1/N:22,1,2,4,3,5,6,8,7,20,21,18,19,23,9,10,13,12,17,11,16,15,14,24,26,25,28,27,29,30,31/E:(10,11)(12,13)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;s9;d7s10;d8s9;d11;s11;s10s15;;;;s18;s19;;s17;s12d15;w16;s13s14;s17s18s19;s20s21s22;d17;s14;s23s25;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s26;s28;s30;/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;6.2824,1.1801,0;8.0078,1.3611,0;6.1775,2.1797,0;7.9028,2.3608,0;5.7262,3.9884,0;6.4923,-.8065,0;2.4109,-2.0783,0;4.7697,-.9873,0;2.6938,1.3169,0;7.197,.7757,0;6.9872,2.7749,0;8.2149,-.6257,0;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;6.1623,.6947,0;5.7836,1.2146,0;8.4885,1.4984,0;8.226,.9113,0;5.6971,2.041,0;5.9567,2.6283,0;8.0258,2.8454,0;8.4016,2.3248,0;5.3795,3.6281,0;6.0729,4.3486,0;5.3659,4.3351,0;6.1985,-.4019,0;6.7861,-1.211,0;2.8483,1.7924,0;7.2677,3.1889,0;4.5358,.0694,0;
Duplicates	CHEMBL5199328_m2_p0_t1;CHEMBL5199328_m2_p7_t1;CHEMBL5222552_p0_t1;CHEMBL5222552_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199328_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199328_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199328_m2_p0_t1.sdf