CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193467_p0 (2535963)

Formula C₃₁H₄₃N₅O₃

MW 533.71

InChIKey OQQPOBVRESNKBA-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 84

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.62

logP 5.576

PSA 90.7

MR 161.191

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.12929

PM7_Total_Energy_ev -6204.45022

PM7_Electronic_Energy_ev -59208.54076

PM7_Dipole_Debye 3.41933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.296

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 600.19

PM7_COSMO_Volue_cubic_ang 697.71

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 8.296

PM7_Energy_Gap_ev 7.546

PM7_Global_Hardness_ev 3.773

PM7_Global_Softness_ev 0.26504108136761195

PM7_Chemical_Potential_ev -4.523

PM7_Electronigativity_ev 4.523

PM7_Back_Donation_Energy_ev -0.94325

PM7_Electrophilicity_ev 2.711042804134641

OPENEYE_Name ~{N}-[3-[1-[8-[[2-(dimethylamino)phenyl]methyl-ethyl-amino]octyl]-6-oxo-pyridazin-3-yl]-4-hydroxy-phenyl]acetamide

SMILES c1ccc(c(c1)CN(CC)CCCCCCCCn2c(=O)ccc(n2)c3cc(ccc3O)NC(=O)C)N(C)C

Canonical_SMILES CCN(Cc1ccccc1N(C)C)CCCCCCCCn1nc(ccc1=O)c1cc(ccc1O)NC(=O)C

InChI 1/C31H43N5O3/c1-5-35(23-25-14-10-11-15-29(25)34(3)4)20-12-8-6-7-9-13-21-36-31(39)19-17-28(33-36)27-22-26(32-24(2)37)16-18-30(27)38/h10-11,14-19,22,38H,5-9,12-13,20-21,23H2,1-4H3,(H,32,37)/f/h32H

InChI_3D 1S/C31H43N5O3/c1-5-35(23-25-14-10-11-15-29(25)34(3)4)20-12-8-6-7-9-13-21-36-31(39)19-17-28(33-36)27-22-26(32-24(2)37)16-18-30(27)38/h10-11,14-19,22,38H,5-9,12-13,20-21,23H2,1-4H3,(H,32,37)

AuxInfo 1/1/N:19,18,20,21,30,24,23,26,25,1,2,28,27,3,4,5,13,6,14,31,29,7,22,17,9,10,8,15,11,12,16,34,32,35,36,33,38,39,37/E:(3,4)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d7;d4s9;s6d8;;d13;s8s13;s14;;s17;;;;s9;;s23;s23;s24;s25;s26;s27;s19;s28;d15;s16s29s32;s10s17;s11s20s21;s22s30s31;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s39;/rC:-6.3698,2.6435,0;-7.3698,2.6377,0;-5.8698,3.5096,0;-7.875,3.5067,0;3.4723,-1.0008,0;2.6026,-1.5048,0;2.6025,.5004,0;1.7327,-.0036,0;-6.375,4.3786,0;3.4679,-.0008,0;-7.3801,4.3816,0;1.7284,-1.0087,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;4.3315,1.5006,0;3.4647,1.9992,0;-6,8.4923,0;-8.8827,5.2432,0;-7.3853,6.1136,0;-5.5,5.8942,0;0,6.7602,0;-1,6.7602,0;0,5.7602,0;-2,6.7602,0;0,4.7602,0;-3,6.7602,0;0,3.7602,0;-5.5,7.6262,0;-4,6.7602,0;.8674,1.5027,0;0,2.0102,0;4.3331,.5006,0;-7.8827,5.2461,0;-5,6.7602,0;-1.7349,2.0002,0;5.1968,2.0019,0;.8631,-1.5101,0;-6.1185,2.2112,0;-7.6179,2.2036,0;-5.3698,3.5103,0;-8.375,3.5038,0;3.9061,-1.2495,0;2.6048,-2.0048,0;2.6024,1.0004,0;0,-.5,0;-1.3001,.247,0;3.714,2.4326,0;3.2154,1.5658,0;3.0313,2.2485,0;-6.433,8.2423,0;-5.567,8.7423,0;-6.25,8.9253,0;-8.8812,4.7432,0;-8.8842,5.7432,0;-9.3827,5.2417,0;-7.819,6.3624,0;-6.9515,5.8649,0;-7.1365,6.5474,0;-5.933,6.1442,0;-5.067,5.6442,0;.5,6.7602,0;0,7.2602,0;-1,6.2602,0;-1,7.2602,0;.5,5.7602,0;-.5,5.7602,0;-2,6.2602,0;-2,7.2602,0;.5,4.7602,0;-.5,4.7602,0;-3,6.2602,0;-3,7.2602,0;.5,3.7602,0;-.5,3.7602,0;-5.067,7.8762,0;-5.933,7.3762,0;-4,6.2602,0;-4,7.2602,0;4.7665,.2512,0;.8639,-2.0101,0;

Duplicates CHEMBL5193467_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193467_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193467_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193467_p0.sdf

Formula	C₃₁H₄₃N₅O₃
MW	533.71
InChIKey	OQQPOBVRESNKBA-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	84
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.62
logP	5.576
PSA	90.7
MR	161.191
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.12929
PM7_Total_Energy_ev	-6204.45022
PM7_Electronic_Energy_ev	-59208.54076
PM7_Dipole_Debye	3.41933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.296
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	600.19
PM7_COSMO_Volue_cubic_ang	697.71
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	8.296
PM7_Energy_Gap_ev	7.546
PM7_Global_Hardness_ev	3.773
PM7_Global_Softness_ev	0.26504108136761195
PM7_Chemical_Potential_ev	-4.523
PM7_Electronigativity_ev	4.523
PM7_Back_Donation_Energy_ev	-0.94325
PM7_Electrophilicity_ev	2.711042804134641
OPENEYE_Name	~{N}-[3-[1-[8-[[2-(dimethylamino)phenyl]methyl-ethyl-amino]octyl]-6-oxo-pyridazin-3-yl]-4-hydroxy-phenyl]acetamide
SMILES	c1ccc(c(c1)CN(CC)CCCCCCCCn2c(=O)ccc(n2)c3cc(ccc3O)NC(=O)C)N(C)C
Canonical_SMILES	CCN(Cc1ccccc1N(C)C)CCCCCCCCn1nc(ccc1=O)c1cc(ccc1O)NC(=O)C
InChI	1/C31H43N5O3/c1-5-35(23-25-14-10-11-15-29(25)34(3)4)20-12-8-6-7-9-13-21-36-31(39)19-17-28(33-36)27-22-26(32-24(2)37)16-18-30(27)38/h10-11,14-19,22,38H,5-9,12-13,20-21,23H2,1-4H3,(H,32,37)/f/h32H
InChI_3D	1S/C31H43N5O3/c1-5-35(23-25-14-10-11-15-29(25)34(3)4)20-12-8-6-7-9-13-21-36-31(39)19-17-28(33-36)27-22-26(32-24(2)37)16-18-30(27)38/h10-11,14-19,22,38H,5-9,12-13,20-21,23H2,1-4H3,(H,32,37)
AuxInfo	1/1/N:19,18,20,21,30,24,23,26,25,1,2,28,27,3,4,5,13,6,14,31,29,7,22,17,9,10,8,15,11,12,16,34,32,35,36,33,38,39,37/E:(3,4)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s5d7;d4s9;s6d8;;d13;s8s13;s14;;s17;;;;s9;;s23;s23;s24;s25;s26;s27;s19;s28;d15;s16s29s32;s10s17;s11s20s21;s22s30s31;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s39;/rC:-6.3698,2.6435,0;-7.3698,2.6377,0;-5.8698,3.5096,0;-7.875,3.5067,0;3.4723,-1.0008,0;2.6026,-1.5048,0;2.6025,.5004,0;1.7327,-.0036,0;-6.375,4.3786,0;3.4679,-.0008,0;-7.3801,4.3816,0;1.7284,-1.0087,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;4.3315,1.5006,0;3.4647,1.9992,0;-6,8.4923,0;-8.8827,5.2432,0;-7.3853,6.1136,0;-5.5,5.8942,0;0,6.7602,0;-1,6.7602,0;0,5.7602,0;-2,6.7602,0;0,4.7602,0;-3,6.7602,0;0,3.7602,0;-5.5,7.6262,0;-4,6.7602,0;.8674,1.5027,0;0,2.0102,0;4.3331,.5006,0;-7.8827,5.2461,0;-5,6.7602,0;-1.7349,2.0002,0;5.1968,2.0019,0;.8631,-1.5101,0;-6.1185,2.2112,0;-7.6179,2.2036,0;-5.3698,3.5103,0;-8.375,3.5038,0;3.9061,-1.2495,0;2.6048,-2.0048,0;2.6024,1.0004,0;0,-.5,0;-1.3001,.247,0;3.714,2.4326,0;3.2154,1.5658,0;3.0313,2.2485,0;-6.433,8.2423,0;-5.567,8.7423,0;-6.25,8.9253,0;-8.8812,4.7432,0;-8.8842,5.7432,0;-9.3827,5.2417,0;-7.819,6.3624,0;-6.9515,5.8649,0;-7.1365,6.5474,0;-5.933,6.1442,0;-5.067,5.6442,0;.5,6.7602,0;0,7.2602,0;-1,6.2602,0;-1,7.2602,0;.5,5.7602,0;-.5,5.7602,0;-2,6.2602,0;-2,7.2602,0;.5,4.7602,0;-.5,4.7602,0;-3,6.2602,0;-3,7.2602,0;.5,3.7602,0;-.5,3.7602,0;-5.067,7.8762,0;-5.933,7.3762,0;-4,6.2602,0;-4,7.2602,0;4.7665,.2512,0;.8639,-2.0101,0;
Duplicates	CHEMBL5193467_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193467_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193467_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193467_p0.sdf