CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192189_m2_p0_t1 (2534556)

Formula C₂₄H₂₅ClN₅O₃

MW 466.95

InChIKey VTKDAUABEMIZMY-AGAURDGFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.22

logP 3.571

PSA 103.51

MR 137.093

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.45376

PM7_Total_Energy_ev -5359.53947

PM7_Electronic_Energy_ev -46925.57072

PM7_Dipole_Debye 36.6112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.083

PM7_LUMO_Energy_ev -3.583

PM7_COSMO_Area_square_ang 465.16

PM7_COSMO_Volue_cubic_ang 533.77

PM7_Electron_Affinity_ev 3.583

PM7_Ionization_Energy_ev 10.083

PM7_Energy_Gap_ev 6.5

PM7_Global_Hardness_ev 3.25

PM7_Global_Softness_ev 0.3076923076923077

PM7_Chemical_Potential_ev -6.833

PM7_Electronigativity_ev 6.833

PM7_Back_Donation_Energy_ev -0.8125

PM7_Electrophilicity_ev 7.183059846153846

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

SMILES c1ccc2c(c1)C(=NOCC(=O)NC3CC[NH+](CC3)C)C(=N2)c4c5cc(ccc5[nH]c4O)Cl

Canonical_SMILES C[N@@H+]1CC[C@@H](CC1)NC(=O)CO/N=C/1c2ccccc2N=C1c1c(O)[nH]c2c1cc(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/h2-7,12,15,28,32H,8-11,13H2,1H3,(H,26,31)/p+1/fC24H25ClN5O3/h26,30H/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/h2-7,12,15,28,32H,8-11,13H2,1H3,(H,26,31)/p+1/b29-22+

AuxInfo 1/1/N:23,1,2,3,4,6,5,18,19,20,21,7,24,13,22,9,8,11,12,17,10,16,15,14,33,28,25,27,26,29,30,31,32/E:(8,9)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s8;d4s9;s5d8;s6d7;d10;s10;s9s15;;;;s18;s19;s18s19;;s17;s11d15;w16;s12s14;s17s22;s20s21s23;d17;s14;s24s26;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s27;s28;s29;s31;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.5869,-.6697,0;6.372,-1.6522,0;4.6738,-1.2913,0;4.8778,-.3124,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;5.8356,-.0012,0;5.4155,-1.963,0;4.8778,1.3172,0;3.2858,.5023,0;2.6938,-.3125,0;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;2.6938,1.3169,0;3.0028,-1.2636,0;5.8354,1.0059,0;2.2824,-4.6519,0;2.0717,-8.181,0;3.9297,-4.1168,0;4.5688,2.2682,0;2.3336,-2.0067,0;5.2061,-2.9409,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.0625,-.5152,0;6.7426,-1.9879,0;4.1983,-1.4461,0;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;6.24,1.2998,0;1.7933,-4.548,0;2.2276,-8.6561,0;4.9034,2.6398,0;

Duplicates CHEMBL5192189_m2_p0_t1;CHEMBL5192189_m2_p7_t1;CHEMBL5222367_p0_t1;CHEMBL5222367_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192189_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192189_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192189_m2_p0_t1.sdf

Formula	C₂₄H₂₅ClN₅O₃
MW	466.95
InChIKey	VTKDAUABEMIZMY-AGAURDGFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.22
logP	3.571
PSA	103.51
MR	137.093
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.45376
PM7_Total_Energy_ev	-5359.53947
PM7_Electronic_Energy_ev	-46925.57072
PM7_Dipole_Debye	36.6112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.083
PM7_LUMO_Energy_ev	-3.583
PM7_COSMO_Area_square_ang	465.16
PM7_COSMO_Volue_cubic_ang	533.77
PM7_Electron_Affinity_ev	3.583
PM7_Ionization_Energy_ev	10.083
PM7_Energy_Gap_ev	6.5
PM7_Global_Hardness_ev	3.25
PM7_Global_Softness_ev	0.3076923076923077
PM7_Chemical_Potential_ev	-6.833
PM7_Electronigativity_ev	6.833
PM7_Back_Donation_Energy_ev	-0.8125
PM7_Electrophilicity_ev	7.183059846153846
OPENEYE_Name	2-[(~{E})-[2-(5-chloro-2-hydroxy-1~{H}-indol-3-yl)indol-3-ylidene]amino]oxy-~{N}-(1-methylpiperidin-1-ium-4-yl)acetamide
SMILES	c1ccc2c(c1)C(=NOCC(=O)NC3CC[NH+](CC3)C)C(=N2)c4c5cc(ccc5[nH]c4O)Cl
Canonical_SMILES	C[N@@H+]1CC[C@@H](CC1)NC(=O)CO/N=C/1c2ccccc2N=C1c1c(O)[nH]c2c1cc(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/h2-7,12,15,28,32H,8-11,13H2,1H3,(H,26,31)/p+1/fC24H25ClN5O3/h26,30H/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/h2-7,12,15,28,32H,8-11,13H2,1H3,(H,26,31)/p+1/b29-22+
AuxInfo	1/1/N:23,1,2,3,4,6,5,18,19,20,21,7,24,13,22,9,8,11,12,17,10,16,15,14,33,28,25,27,26,29,30,31,32/E:(8,9)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s8;d4s9;s5d8;s6d7;d10;s10;s9s15;;;;s18;s19;s18s19;;s17;s11d15;w16;s12s14;s17s22;s20s21s23;d17;s14;s24s26;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s27;s28;s29;s31;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.5869,-.6697,0;6.372,-1.6522,0;4.6738,-1.2913,0;4.8778,-.3124,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;5.8356,-.0012,0;5.4155,-1.963,0;4.8778,1.3172,0;3.2858,.5023,0;2.6938,-.3125,0;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;2.6938,1.3169,0;3.0028,-1.2636,0;5.8354,1.0059,0;2.2824,-4.6519,0;2.0717,-8.181,0;3.9297,-4.1168,0;4.5688,2.2682,0;2.3336,-2.0067,0;5.2061,-2.9409,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.0625,-.5152,0;6.7426,-1.9879,0;4.1983,-1.4461,0;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;6.24,1.2998,0;1.7933,-4.548,0;2.2276,-8.6561,0;4.9034,2.6398,0;
Duplicates	CHEMBL5192189_m2_p0_t1;CHEMBL5192189_m2_p7_t1;CHEMBL5222367_p0_t1;CHEMBL5222367_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192189_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192189_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192189_m2_p0_t1.sdf