CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197536_p7 (2540411)

Formula C₂₄H₃₁N₄O₂

MW 407.53

InChIKey DALILPMSDSLTPS-OCODOPSLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 2.177

PSA 62.8

MR 124.101

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.31236

PM7_Total_Energy_ev -4694.24635

PM7_Electronic_Energy_ev -45035.01237

PM7_Dipole_Debye 10.12835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.359

PM7_LUMO_Energy_ev -3.526

PM7_COSMO_Area_square_ang 401.7

PM7_COSMO_Volue_cubic_ang 541.33

PM7_Electron_Affinity_ev 3.526

PM7_Ionization_Energy_ev 11.359

PM7_Energy_Gap_ev 7.833

PM7_Global_Hardness_ev 3.9165

PM7_Global_Softness_ev 0.25533001404315075

PM7_Chemical_Potential_ev -7.4425

PM7_Electronigativity_ev 7.4425

PM7_Back_Donation_Energy_ev -0.979125

PM7_Electrophilicity_ev 7.071467668836972

OPENEYE_Name (~{R})-[2-(dimethylamino)phenyl]methyl-ethyl-[3-[3-(2-hydroxyphenyl)-6-oxo-pyridazin-1-yl]propyl]ammonium

SMILES c1ccc(c(c1)c2ccc(=O)n(n2)CCC[NH+](Cc3ccccc3N(C)C)CC)O

Canonical_SMILES CC[N@@H+](Cc1ccccc1N(C)C)CCCn1nc(ccc1=O)c1ccccc1O

InChI 1/C24H30N4O2/c1-4-27(18-19-10-5-7-12-22(19)26(2)3)16-9-17-28-24(30)15-14-21(25-28)20-11-6-8-13-23(20)29/h5-8,10-15,29H,4,9,16-18H2,1-3H3/p+1/fC24H31N4O2/h27H/q+1

InChI_3D 1S/C24H30N4O2/c1-4-27(18-19-10-5-7-12-22(19)26(2)3)16-9-17-28-24(30)15-14-21(25-28)20-11-6-8-13-23(20)29/h5-8,10-15,29H,4,9,16-18H2,1-3H3/p+1

AuxInfo 1/1/N:17,18,19,23,2,1,3,4,21,6,5,7,8,13,14,24,22,20,10,9,15,11,12,16,25,27,28,26,30,29/E:(2,3)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;d13;s9s13;s14;;;;s10;;s21;s17;s21;d15;s16s22s25;s11s18s19;s20s23s24;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;s28;/rC:3.4679,-.0008,0;-3.5001,5.1381,0;-4.0051,6.0013,0;3.4723,-1.0008,0;2.6025,.5004,0;-2.5,5.1382,0;-3.5051,6.8733,0;2.6026,-1.5048,0;1.7327,-.0036,0;-2,6.0102,0;-2.5,6.8822,0;1.7284,-1.0087,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;2,6.0102,0;-.6295,8.4032,0;-2.132,9.2648,0;-1,6.0102,0;0,4.0102,0;0,3.0102,0;1,6.0102,0;0,5.0102,0;.8674,1.5027,0;0,2.0102,0;-1.6295,8.4003,0;0,6.0102,0;-1.7349,2.0002,0;.8631,-1.5101,0;3.9005,.2499,0;-3.7488,4.7044,0;-4.5051,5.9991,0;3.9061,-1.2495,0;2.6024,1.0004,0;-2.2494,4.7056,0;-3.7577,7.3048,0;2.6048,-2.0048,0;0,-.5,0;-1.3001,.247,0;2,5.5102,0;2,6.5102,0;2.5,6.0102,0;-.628,7.9032,0;-.631,8.9032,0;-.1295,8.4047,0;-1.6998,9.5161,0;-2.5643,9.0135,0;-2.3833,9.6971,0;-1,5.5102,0;-1,6.5102,0;.5,4.0102,0;-.5,4.0102,0;.5,3.0102,0;-.5,3.0102,0;1,6.5102,0;1,5.5102,0;.5,5.0102,0;-.5,5.0102,0;.8639,-2.0101,0;0,6.5102,0;

Duplicates CHEMBL5197536_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197536_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197536_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197536_p7.sdf

Formula	C₂₄H₃₁N₄O₂
MW	407.53
InChIKey	DALILPMSDSLTPS-OCODOPSLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	2.177
PSA	62.8
MR	124.101
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.31236
PM7_Total_Energy_ev	-4694.24635
PM7_Electronic_Energy_ev	-45035.01237
PM7_Dipole_Debye	10.12835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.359
PM7_LUMO_Energy_ev	-3.526
PM7_COSMO_Area_square_ang	401.7
PM7_COSMO_Volue_cubic_ang	541.33
PM7_Electron_Affinity_ev	3.526
PM7_Ionization_Energy_ev	11.359
PM7_Energy_Gap_ev	7.833
PM7_Global_Hardness_ev	3.9165
PM7_Global_Softness_ev	0.25533001404315075
PM7_Chemical_Potential_ev	-7.4425
PM7_Electronigativity_ev	7.4425
PM7_Back_Donation_Energy_ev	-0.979125
PM7_Electrophilicity_ev	7.071467668836972
OPENEYE_Name	(~{R})-[2-(dimethylamino)phenyl]methyl-ethyl-[3-[3-(2-hydroxyphenyl)-6-oxo-pyridazin-1-yl]propyl]ammonium
SMILES	c1ccc(c(c1)c2ccc(=O)n(n2)CCC[NH+](Cc3ccccc3N(C)C)CC)O
Canonical_SMILES	CC[N@@H+](Cc1ccccc1N(C)C)CCCn1nc(ccc1=O)c1ccccc1O
InChI	1/C24H30N4O2/c1-4-27(18-19-10-5-7-12-22(19)26(2)3)16-9-17-28-24(30)15-14-21(25-28)20-11-6-8-13-23(20)29/h5-8,10-15,29H,4,9,16-18H2,1-3H3/p+1/fC24H31N4O2/h27H/q+1
InChI_3D	1S/C24H30N4O2/c1-4-27(18-19-10-5-7-12-22(19)26(2)3)16-9-17-28-24(30)15-14-21(25-28)20-11-6-8-13-23(20)29/h5-8,10-15,29H,4,9,16-18H2,1-3H3/p+1
AuxInfo	1/1/N:17,18,19,23,2,1,3,4,21,6,5,7,8,13,14,24,22,20,10,9,15,11,12,16,25,27,28,26,30,29/E:(2,3)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;d13;s9s13;s14;;;;s10;;s21;s17;s21;d15;s16s22s25;s11s18s19;s20s23s24;d16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;s28;/rC:3.4679,-.0008,0;-3.5001,5.1381,0;-4.0051,6.0013,0;3.4723,-1.0008,0;2.6025,.5004,0;-2.5,5.1382,0;-3.5051,6.8733,0;2.6026,-1.5048,0;1.7327,-.0036,0;-2,6.0102,0;-2.5,6.8822,0;1.7284,-1.0087,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;2,6.0102,0;-.6295,8.4032,0;-2.132,9.2648,0;-1,6.0102,0;0,4.0102,0;0,3.0102,0;1,6.0102,0;0,5.0102,0;.8674,1.5027,0;0,2.0102,0;-1.6295,8.4003,0;0,6.0102,0;-1.7349,2.0002,0;.8631,-1.5101,0;3.9005,.2499,0;-3.7488,4.7044,0;-4.5051,5.9991,0;3.9061,-1.2495,0;2.6024,1.0004,0;-2.2494,4.7056,0;-3.7577,7.3048,0;2.6048,-2.0048,0;0,-.5,0;-1.3001,.247,0;2,5.5102,0;2,6.5102,0;2.5,6.0102,0;-.628,7.9032,0;-.631,8.9032,0;-.1295,8.4047,0;-1.6998,9.5161,0;-2.5643,9.0135,0;-2.3833,9.6971,0;-1,5.5102,0;-1,6.5102,0;.5,4.0102,0;-.5,4.0102,0;.5,3.0102,0;-.5,3.0102,0;1,6.5102,0;1,5.5102,0;.5,5.0102,0;-.5,5.0102,0;.8639,-2.0101,0;0,6.5102,0;
Duplicates	CHEMBL5197536_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197536_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197536_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197536_p7.sdf