CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187737_m2_p7_t0 (2529669)

Formula C₂₃H₂₄N₅O₃

MW 418.47

InChIKey RGNPPOYQNNUEQE-IBVKHSGQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.775

PSA 99.64

MR 132.469

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.76712

PM7_Total_Energy_ev -4956.90223

PM7_Electronic_Energy_ev -42558.51202

PM7_Dipole_Debye 37.09155

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.762

PM7_LUMO_Energy_ev -4.31

PM7_COSMO_Area_square_ang 421.55

PM7_COSMO_Volue_cubic_ang 480.46

PM7_Electron_Affinity_ev 4.31

PM7_Ionization_Energy_ev 9.762

PM7_Energy_Gap_ev 5.452

PM7_Global_Hardness_ev 2.726

PM7_Global_Softness_ev 0.36683785766691124

PM7_Chemical_Potential_ev -7.036

PM7_Electronigativity_ev 7.036

PM7_Back_Donation_Energy_ev -0.6815

PM7_Electrophilicity_ev 9.080208363903155

OPENEYE_Name (3~{Z})-3-[(3~{E})-3-(3-oxo-3-piperazin-4-ium-1-yl-propoxy)iminoindolin-2-ylidene]indolin-2-one

SMILES c1ccc2c(c1)C(=C3C(=NOCCC(=O)N4CC[NH2+]CC4)c5ccccc5N3)C(=O)N2

Canonical_SMILES O=C(N1CC[NH2+]CC1)CCO/N=C/1c2ccccc2NC1=C1/C(=O)Nc2c1cccc2

InChI 1/C23H23N5O3/c29-19(28-12-10-24-11-13-28)9-14-31-27-21-16-6-2-4-8-18(16)25-22(21)20-15-5-1-3-7-17(15)26-23(20)30/h1-8,24-25H,9-14H2,(H,26,30)/p+1/fC23H24N5O3/h24,26H/q+1

InChI_3D 1S/C23H23N5O3/c29-19(28-12-10-24-11-13-28)9-14-31-27-21-16-6-2-4-8-18(16)25-22(21)20-15-5-1-3-7-17(15)26-23(20)30/h1-8,24-25H,9-14H2,(H,26,30)/p+1/b22-20-,27-21+

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,22,18,19,20,21,23,9,10,11,12,17,13,14,15,16,27,25,26,24,28,30,29,31/E:(10,11)(12,13)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;w13s14;s13;;;;s18;s19;s17;s22;w14;s12s15;s11s16;s18s19;s17s20s21;d16;d17;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s27;s27;/rC:;4.4955,-4.2335,0;0,1.0058,0;3.5389,-4.5442,0;.868,-.4978,0;4.7008,-3.2542,0;.868,1.5138,0;2.7876,-3.8756,0;1.736,-.0012,0;3.9604,-2.582,0;1.736,1.0058,0;3.0027,-2.8931,0;2.6938,-.3125,0;3.9606,-1.5749,0;3.0028,-1.2636,0;3.2858,.5023,0;8.1105,.3688,0;10.0438,-1.4418,0;10.7496,.1429,0;9.1256,-1.0329,0;9.8315,.5519,0;7.3014,-.2188,0;6.4923,-.8065,0;4.7697,-.9873,0;2.4109,-2.0783,0;2.6938,1.3169,0;10.8603,-.8559,0;9.024,-.038,0;4.2858,.5024,0;8.0061,1.3634,0;5.6832,-1.3941,0;-.4327,-.2506,0;4.8676,-4.5676,0;-.4337,1.2545,0;3.4364,-5.0336,0;.8677,-.9978,0;5.1765,-3.1,0;.868,2.0138,0;2.3121,-4.03,0;9.7633,-1.8557,0;10.402,-1.7906,0;11.2485,.1099,0;10.8697,.6283,0;8.6269,-.997,0;9.0041,-1.5179,0;10.1107,.9666,0;9.4712,.8986,0;7.0076,.1857,0;7.5952,-.6234,0;6.1985,-.4019,0;6.7861,-1.211,0;1.9109,-2.0782,0;2.8483,1.7924,0;11.0785,-1.3058,0;11.3407,-.7173,0;

Duplicates CHEMBL5187737_m2_p7_t0;CHEMBL5222025_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187737_m2_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187737_m2_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187737_m2_p7_t0.sdf

Formula	C₂₃H₂₄N₅O₃
MW	418.47
InChIKey	RGNPPOYQNNUEQE-IBVKHSGQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.775
PSA	99.64
MR	132.469
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.76712
PM7_Total_Energy_ev	-4956.90223
PM7_Electronic_Energy_ev	-42558.51202
PM7_Dipole_Debye	37.09155
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.762
PM7_LUMO_Energy_ev	-4.31
PM7_COSMO_Area_square_ang	421.55
PM7_COSMO_Volue_cubic_ang	480.46
PM7_Electron_Affinity_ev	4.31
PM7_Ionization_Energy_ev	9.762
PM7_Energy_Gap_ev	5.452
PM7_Global_Hardness_ev	2.726
PM7_Global_Softness_ev	0.36683785766691124
PM7_Chemical_Potential_ev	-7.036
PM7_Electronigativity_ev	7.036
PM7_Back_Donation_Energy_ev	-0.6815
PM7_Electrophilicity_ev	9.080208363903155
OPENEYE_Name	(3~{Z})-3-[(3~{E})-3-(3-oxo-3-piperazin-4-ium-1-yl-propoxy)iminoindolin-2-ylidene]indolin-2-one
SMILES	c1ccc2c(c1)C(=C3C(=NOCCC(=O)N4CC[NH2+]CC4)c5ccccc5N3)C(=O)N2
Canonical_SMILES	O=C(N1CC[NH2+]CC1)CCO/N=C/1c2ccccc2NC1=C1/C(=O)Nc2c1cccc2
InChI	1/C23H23N5O3/c29-19(28-12-10-24-11-13-28)9-14-31-27-21-16-6-2-4-8-18(16)25-22(21)20-15-5-1-3-7-17(15)26-23(20)30/h1-8,24-25H,9-14H2,(H,26,30)/p+1/fC23H24N5O3/h24,26H/q+1
InChI_3D	1S/C23H23N5O3/c29-19(28-12-10-24-11-13-28)9-14-31-27-21-16-6-2-4-8-18(16)25-22(21)20-15-5-1-3-7-17(15)26-23(20)30/h1-8,24-25H,9-14H2,(H,26,30)/p+1/b22-20-,27-21+
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,22,18,19,20,21,23,9,10,11,12,17,13,14,15,16,27,25,26,24,28,30,29,31/E:(10,11)(12,13)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;w13s14;s13;;;;s18;s19;s17;s22;w14;s12s15;s11s16;s18s19;s17s20s21;d16;d17;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s27;s27;/rC:;4.4955,-4.2335,0;0,1.0058,0;3.5389,-4.5442,0;.868,-.4978,0;4.7008,-3.2542,0;.868,1.5138,0;2.7876,-3.8756,0;1.736,-.0012,0;3.9604,-2.582,0;1.736,1.0058,0;3.0027,-2.8931,0;2.6938,-.3125,0;3.9606,-1.5749,0;3.0028,-1.2636,0;3.2858,.5023,0;8.1105,.3688,0;10.0438,-1.4418,0;10.7496,.1429,0;9.1256,-1.0329,0;9.8315,.5519,0;7.3014,-.2188,0;6.4923,-.8065,0;4.7697,-.9873,0;2.4109,-2.0783,0;2.6938,1.3169,0;10.8603,-.8559,0;9.024,-.038,0;4.2858,.5024,0;8.0061,1.3634,0;5.6832,-1.3941,0;-.4327,-.2506,0;4.8676,-4.5676,0;-.4337,1.2545,0;3.4364,-5.0336,0;.8677,-.9978,0;5.1765,-3.1,0;.868,2.0138,0;2.3121,-4.03,0;9.7633,-1.8557,0;10.402,-1.7906,0;11.2485,.1099,0;10.8697,.6283,0;8.6269,-.997,0;9.0041,-1.5179,0;10.1107,.9666,0;9.4712,.8986,0;7.0076,.1857,0;7.5952,-.6234,0;6.1985,-.4019,0;6.7861,-1.211,0;1.9109,-2.0782,0;2.8483,1.7924,0;11.0785,-1.3058,0;11.3407,-.7173,0;
Duplicates	CHEMBL5187737_m2_p7_t0;CHEMBL5222025_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187737_m2_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187737_m2_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187737_m2_p7_t0.sdf