CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195353_m2_p0_t1 (2538053)

Formula C₂₃H₂₄N₅O₃

MW 418.47

InChIKey RKLVDCJIVGFADR-JBZWQSPMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 2.9663

PSA 115.68

MR 127.182

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 188.65582

PM7_Total_Energy_ev -4955.94993

PM7_Electronic_Energy_ev -41627.86649

PM7_Dipole_Debye 39.65682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.748

PM7_LUMO_Energy_ev -4.002

PM7_COSMO_Area_square_ang 435.87

PM7_COSMO_Volue_cubic_ang 493.54

PM7_Electron_Affinity_ev 4.002

PM7_Ionization_Energy_ev 9.748

PM7_Energy_Gap_ev 5.746

PM7_Global_Hardness_ev 2.873

PM7_Global_Softness_ev 0.3480682213713888

PM7_Chemical_Potential_ev -6.875

PM7_Electronigativity_ev 6.875

PM7_Back_Donation_Energy_ev -0.71825

PM7_Electrophilicity_ev 8.225831012878524

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

SMILES c1ccc2c(c1)c(c([nH]2)O)C3=Nc4ccccc4C3=NOCC(=O)NC5CC[NH2+]CC5

Canonical_SMILES O=C(NC1CC[NH2+]CC1)CO/N=C/1c2ccccc2N=C1c1c(O)[nH]c2c1cccc2

InChI 1/C23H23N5O3/c29-19(25-14-9-11-24-12-10-14)13-31-28-21-16-6-2-4-8-18(16)26-22(21)20-15-5-1-3-7-17(15)27-23(20)30/h1-8,14,24,27,30H,9-13H2,(H,25,29)/p+1/fC23H24N5O3/h24-25H/q+1

InChI_3D 1S/C23H23N5O3/c29-19(25-14-9-11-24-12-10-14)13-31-28-21-16-6-2-4-8-18(16)26-22(21)20-15-5-1-3-7-17(15)27-23(20)30/h1-8,14,24,27,30H,9-13H2,(H,25,29)/p+1/b28-21+

AuxInfo 1/1/N:1,2,4,3,5,6,8,7,18,19,20,21,23,22,9,10,13,12,17,11,16,15,14,28,27,24,26,25,29,30,31/E:(9,10)(11,12)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;s9;d7s10;d8s9;d11;s11;s10s15;;;;s18;s19;s18s19;s17;s12d15;w16;s13s14;s17s22;s20s21;d17;s14;s23s25;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s26;s27;s28;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;10.187,1.2338,0;10.0673,-.497,0;11.1898,1.1645,0;11.0701,-.5663,0;9.6308,.4027,0;6.4923,-.8065,0;2.4109,-2.0783,0;4.7697,-.9873,0;2.6938,1.3169,0;8.2149,-.6257,0;11.6364,.2641,0;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;9.7296,1.436,0;10.307,1.7192,0;10.1195,-.9943,0;9.5865,-.6343,0;11.1361,1.6617,0;11.6697,1.3046,0;11.5263,-.7711,0;10.9486,-1.0513,0;9.2705,.7494,0;6.1985,-.4019,0;6.7861,-1.211,0;2.8483,1.7924,0;8.2671,-1.123,0;12.0401,.5591,0;11.9957,-.0836,0;4.5358,.0694,0;

Duplicates CHEMBL5195353_m2_p0_t1;CHEMBL5195353_m2_p7_t1;CHEMBL5222188_p0_t1;CHEMBL5222188_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195353_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195353_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195353_m2_p0_t1.sdf

Formula	C₂₃H₂₄N₅O₃
MW	418.47
InChIKey	RKLVDCJIVGFADR-JBZWQSPMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	2.9663
PSA	115.68
MR	127.182
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	188.65582
PM7_Total_Energy_ev	-4955.94993
PM7_Electronic_Energy_ev	-41627.86649
PM7_Dipole_Debye	39.65682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.748
PM7_LUMO_Energy_ev	-4.002
PM7_COSMO_Area_square_ang	435.87
PM7_COSMO_Volue_cubic_ang	493.54
PM7_Electron_Affinity_ev	4.002
PM7_Ionization_Energy_ev	9.748
PM7_Energy_Gap_ev	5.746
PM7_Global_Hardness_ev	2.873
PM7_Global_Softness_ev	0.3480682213713888
PM7_Chemical_Potential_ev	-6.875
PM7_Electronigativity_ev	6.875
PM7_Back_Donation_Energy_ev	-0.71825
PM7_Electrophilicity_ev	8.225831012878524
OPENEYE_Name	2-[(~{E})-[2-(2-hydroxy-1~{H}-indol-3-yl)indol-3-ylidene]amino]oxy-~{N}-piperidin-1-ium-4-yl-acetamide
SMILES	c1ccc2c(c1)c(c([nH]2)O)C3=Nc4ccccc4C3=NOCC(=O)NC5CC[NH2+]CC5
Canonical_SMILES	O=C(NC1CC[NH2+]CC1)CO/N=C/1c2ccccc2N=C1c1c(O)[nH]c2c1cccc2
InChI	1/C23H23N5O3/c29-19(25-14-9-11-24-12-10-14)13-31-28-21-16-6-2-4-8-18(16)26-22(21)20-15-5-1-3-7-17(15)27-23(20)30/h1-8,14,24,27,30H,9-13H2,(H,25,29)/p+1/fC23H24N5O3/h24-25H/q+1
InChI_3D	1S/C23H23N5O3/c29-19(25-14-9-11-24-12-10-14)13-31-28-21-16-6-2-4-8-18(16)26-22(21)20-15-5-1-3-7-17(15)27-23(20)30/h1-8,14,24,27,30H,9-13H2,(H,25,29)/p+1/b28-21+
AuxInfo	1/1/N:1,2,4,3,5,6,8,7,18,19,20,21,23,22,9,10,13,12,17,11,16,15,14,28,27,24,26,25,29,30,31/E:(9,10)(11,12)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;s9;d7s10;d8s9;d11;s11;s10s15;;;;s18;s19;s18s19;s17;s12d15;w16;s13s14;s17s22;s20s21;d17;s14;s23s25;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s26;s27;s28;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;10.187,1.2338,0;10.0673,-.497,0;11.1898,1.1645,0;11.0701,-.5663,0;9.6308,.4027,0;6.4923,-.8065,0;2.4109,-2.0783,0;4.7697,-.9873,0;2.6938,1.3169,0;8.2149,-.6257,0;11.6364,.2641,0;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;9.7296,1.436,0;10.307,1.7192,0;10.1195,-.9943,0;9.5865,-.6343,0;11.1361,1.6617,0;11.6697,1.3046,0;11.5263,-.7711,0;10.9486,-1.0513,0;9.2705,.7494,0;6.1985,-.4019,0;6.7861,-1.211,0;2.8483,1.7924,0;8.2671,-1.123,0;12.0401,.5591,0;11.9957,-.0836,0;4.5358,.0694,0;
Duplicates	CHEMBL5195353_m2_p0_t1;CHEMBL5195353_m2_p7_t1;CHEMBL5222188_p0_t1;CHEMBL5222188_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195353_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195353_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195353_m2_p0_t1.sdf