CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192189_m2_p7_t0 (2534557)

Formula C₂₄H₂₅ClN₅O₃

MW 466.95

InChIKey GSPQVEMORZXUEA-PTRHBEPONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 3.879

PSA 96.26

MR 138.371

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.15971

PM7_Total_Energy_ev -5361.13812

PM7_Electronic_Energy_ev -48888.07978

PM7_Dipole_Debye 23.06167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.329

PM7_LUMO_Energy_ev -3.857

PM7_COSMO_Area_square_ang 437.91

PM7_COSMO_Volue_cubic_ang 535.09

PM7_Electron_Affinity_ev 3.857

PM7_Ionization_Energy_ev 10.329

PM7_Energy_Gap_ev 6.472

PM7_Global_Hardness_ev 3.236

PM7_Global_Softness_ev 0.30902348578491967

PM7_Chemical_Potential_ev -7.093

PM7_Electronigativity_ev 7.093

PM7_Back_Donation_Energy_ev -0.809

PM7_Electrophilicity_ev 7.773586063040791

OPENEYE_Name 2-[(~{E})-[(2~{Z})-2-(5-chloro-2-oxo-indolin-3-ylidene)indolin-3-ylidene]amino]oxy-~{N}-(1-methylpiperidin-1-ium-4-yl)acetamide

SMILES c1ccc2c(c1)C(=NOCC(=O)NC3CC[NH+](CC3)C)C(=C4c5cc(ccc5NC4=O)Cl)N2

Canonical_SMILES C[N@@H+]1CC[C@H](CC1)NC(=O)CO/N=C/1c2ccccc2NC1=C1/C(=O)Nc2c1cc(Cl)cc2

InChI 1/C24H24ClN5O3/c1-30-10-8-15(9-11-30)26-20(31)13-33-29-22-16-4-2-3-5-18(16)27-23(22)21-17-12-14(25)6-7-19(17)28-24(21)32/h2-7,12,15,27H,8-11,13H2,1H3,(H,26,31)(H,28,32)/p+1/fC24H25ClN5O3/h26,28,30H/q+1

InChI_3D 1S/C24H24ClN5O3/c1-30-10-8-15(9-11-30)26-20(31)13-33-29-22-16-4-2-3-5-18(16)27-23(22)21-17-12-14(25)6-7-19(17)28-24(21)32/h2-7,12,15,27H,8-11,13H2,1H3,(H,26,31)(H,28,32)/p+1/b23-21-,29-22+

AuxInfo 1/1/N:23,1,2,3,4,6,5,18,19,20,21,7,24,12,22,8,9,10,11,17,13,14,15,16,33,29,26,27,25,28,31,30,32/E:(8,9)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s9;s8;w13s14;s13;;;;s18;s19;s18s19;;s17;w14;s10s15;s11s16;s20s21s23;s17s22;d16;d17;s24s25;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s26;s27;s29;s28;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.5868,1.6747,0;6.3718,2.6572,0;4.6736,2.2961,0;1.736,-.0012,0;4.8778,1.3171,0;1.736,1.0058,0;5.8355,1.0061,0;5.4152,2.9679,0;4.2858,.5024,0;2.6938,-.3125,0;3.2858,.5023,0;4.8779,-.3124,0;2.9515,-3.9088,0;1.8325,-6.4535,0;3.4418,-7.102,0;1.4568,-7.3859,0;3.0661,-8.0343,0;2.8231,-6.3163,0;.5257,-9.001,0;2.6426,-2.9578,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.8355,-.001,0;2.0717,-8.181,0;2.2824,-4.6519,0;4.569,-1.2635,0;3.9297,-4.1168,0;2.3336,-2.0067,0;5.2057,3.9457,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.0623,1.5202,0;6.7423,2.9929,0;4.1981,2.4508,0;1.8505,-5.9538,0;1.3434,-6.3495,0;3.8663,-7.3662,0;3.7753,-6.7295,0;1.0331,-7.1205,0;1.1211,-7.7564,0;3.051,-8.5341,0;3.5554,-8.1369,0;3.2641,-6.0807,0;.7599,-9.4427,0;.2914,-8.5592,0;.0839,-9.2352,0;3.1181,-2.8033,0;2.167,-3.1122,0;2.8483,1.7924,0;6.24,-.2948,0;1.7933,-4.548,0;2.2276,-8.6561,0;

Duplicates CHEMBL5192189_m2_p7_t0;CHEMBL5222367_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192189_m2_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192189_m2_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192189_m2_p7_t0.sdf

Formula	C₂₄H₂₅ClN₅O₃
MW	466.95
InChIKey	GSPQVEMORZXUEA-PTRHBEPONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	3.879
PSA	96.26
MR	138.371
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.15971
PM7_Total_Energy_ev	-5361.13812
PM7_Electronic_Energy_ev	-48888.07978
PM7_Dipole_Debye	23.06167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.329
PM7_LUMO_Energy_ev	-3.857
PM7_COSMO_Area_square_ang	437.91
PM7_COSMO_Volue_cubic_ang	535.09
PM7_Electron_Affinity_ev	3.857
PM7_Ionization_Energy_ev	10.329
PM7_Energy_Gap_ev	6.472
PM7_Global_Hardness_ev	3.236
PM7_Global_Softness_ev	0.30902348578491967
PM7_Chemical_Potential_ev	-7.093
PM7_Electronigativity_ev	7.093
PM7_Back_Donation_Energy_ev	-0.809
PM7_Electrophilicity_ev	7.773586063040791
OPENEYE_Name	2-[(~{E})-[(2~{Z})-2-(5-chloro-2-oxo-indolin-3-ylidene)indolin-3-ylidene]amino]oxy-~{N}-(1-methylpiperidin-1-ium-4-yl)acetamide
SMILES	c1ccc2c(c1)C(=NOCC(=O)NC3CC[NH+](CC3)C)C(=C4c5cc(ccc5NC4=O)Cl)N2
Canonical_SMILES	C[N@@H+]1CC[C@H](CC1)NC(=O)CO/N=C/1c2ccccc2NC1=C1/C(=O)Nc2c1cc(Cl)cc2
InChI	1/C24H24ClN5O3/c1-30-10-8-15(9-11-30)26-20(31)13-33-29-22-16-4-2-3-5-18(16)27-23(22)21-17-12-14(25)6-7-19(17)28-24(21)32/h2-7,12,15,27H,8-11,13H2,1H3,(H,26,31)(H,28,32)/p+1/fC24H25ClN5O3/h26,28,30H/q+1
InChI_3D	1S/C24H24ClN5O3/c1-30-10-8-15(9-11-30)26-20(31)13-33-29-22-16-4-2-3-5-18(16)27-23(22)21-17-12-14(25)6-7-19(17)28-24(21)32/h2-7,12,15,27H,8-11,13H2,1H3,(H,26,31)(H,28,32)/p+1/b23-21-,29-22+
AuxInfo	1/1/N:23,1,2,3,4,6,5,18,19,20,21,7,24,12,22,8,9,10,11,17,13,14,15,16,33,29,26,27,25,28,31,30,32/E:(8,9)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s9;s8;w13s14;s13;;;;s18;s19;s18s19;;s17;w14;s10s15;s11s16;s20s21s23;s17s22;d16;d17;s24s25;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s26;s27;s29;s28;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.5868,1.6747,0;6.3718,2.6572,0;4.6736,2.2961,0;1.736,-.0012,0;4.8778,1.3171,0;1.736,1.0058,0;5.8355,1.0061,0;5.4152,2.9679,0;4.2858,.5024,0;2.6938,-.3125,0;3.2858,.5023,0;4.8779,-.3124,0;2.9515,-3.9088,0;1.8325,-6.4535,0;3.4418,-7.102,0;1.4568,-7.3859,0;3.0661,-8.0343,0;2.8231,-6.3163,0;.5257,-9.001,0;2.6426,-2.9578,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.8355,-.001,0;2.0717,-8.181,0;2.2824,-4.6519,0;4.569,-1.2635,0;3.9297,-4.1168,0;2.3336,-2.0067,0;5.2057,3.9457,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.0623,1.5202,0;6.7423,2.9929,0;4.1981,2.4508,0;1.8505,-5.9538,0;1.3434,-6.3495,0;3.8663,-7.3662,0;3.7753,-6.7295,0;1.0331,-7.1205,0;1.1211,-7.7564,0;3.051,-8.5341,0;3.5554,-8.1369,0;3.2641,-6.0807,0;.7599,-9.4427,0;.2914,-8.5592,0;.0839,-9.2352,0;3.1181,-2.8033,0;2.167,-3.1122,0;2.8483,1.7924,0;6.24,-.2948,0;1.7933,-4.548,0;2.2276,-8.6561,0;
Duplicates	CHEMBL5192189_m2_p7_t0;CHEMBL5222367_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192189_m2_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192189_m2_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192189_m2_p7_t0.sdf