CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185533_p0 (2527322)

Formula C₂₇H₃₆N₄O₂

MW 448.61

InChIKey WTVFZRPRTQTPHI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.27

logP 4.7644

PSA 61.6

MR 137.264

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.6822

PM7_Total_Energy_ev -5136.19148

PM7_Electronic_Energy_ev -51489.50388

PM7_Dipole_Debye 6.58639

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.122

PM7_LUMO_Energy_ev -0.65

PM7_COSMO_Area_square_ang 455.28

PM7_COSMO_Volue_cubic_ang 604.93

PM7_Electron_Affinity_ev 0.65

PM7_Ionization_Energy_ev 8.122

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -4.386

PM7_Electronigativity_ev 4.386

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 2.57454443254818

OPENEYE_Name 2-[6-[[2-(dimethylamino)phenyl]methyl-ethyl-amino]hexyl]-6-(2-hydroxyphenyl)pyridazin-3-one

SMILES c1ccc(c(c1)c2ccc(=O)n(n2)CCCCCCN(Cc3ccccc3N(C)C)CC)O

Canonical_SMILES CCN(Cc1ccccc1N(C)C)CCCCCCn1nc(ccc1=O)c1ccccc1O

InChI 1/C27H36N4O2/c1-4-30(21-22-13-7-9-15-25(22)29(2)3)19-11-5-6-12-20-31-27(33)18-17-24(28-31)23-14-8-10-16-26(23)32/h7-10,13-18,32H,4-6,11-12,19-21H2,1-3H3

InChI_3D 1S/C27H36N4O2/c1-4-30(21-22-13-7-9-15-25(22)29(2)3)19-11-5-6-12-20-31-27(33)18-17-24(28-31)23-14-8-10-16-26(23)32/h7-10,13-18,32H,4-6,11-12,19-21H2,1-3H3

AuxInfo 1/0/N:17,18,19,26,22,21,2,1,3,4,24,23,6,5,7,8,13,14,27,25,20,10,9,15,11,12,16,28,30,31,29,33,32/E:(2,3)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;d13;s9s13;s14;;;;s10;;s21;s21;s22;s23;s17;s24;d15;s16s25s28;s11s18s19;s20s26s27;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;s25;s25;s26;s26;s27;s27;s33;/rC:3.4679,-.0008,0;-5.3698,1.6435,0;-6.3698,1.6377,0;3.4723,-1.0008,0;2.6025,.5004,0;-4.8698,2.5096,0;-6.875,2.5067,0;2.6026,-1.5048,0;1.7327,-.0036,0;-5.375,3.3786,0;-6.3801,3.3816,0;1.7284,-1.0087,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;-5,7.4923,0;-7.8827,4.2432,0;-6.3853,5.1136,0;-4.5,4.8942,0;0,5.7602,0;-1,5.7602,0;0,4.7602,0;-2,5.7602,0;0,3.7602,0;-4.5,6.6262,0;-3,5.7602,0;.8674,1.5027,0;0,2.0102,0;-6.8827,4.2461,0;-4,5.7602,0;-1.7349,2.0002,0;.8631,-1.5101,0;3.9005,.2499,0;-5.1185,1.2112,0;-6.6179,1.2036,0;3.9061,-1.2495,0;2.6024,1.0004,0;-4.3698,2.5103,0;-7.375,2.5038,0;2.6048,-2.0048,0;0,-.5,0;-1.3001,.247,0;-5.433,7.2423,0;-4.567,7.7423,0;-5.25,7.9253,0;-7.8812,3.7432,0;-7.8842,4.7432,0;-8.3827,4.2417,0;-6.819,5.3624,0;-5.9515,4.8649,0;-6.1365,5.5474,0;-4.933,5.1442,0;-4.067,4.6442,0;.5,5.7602,0;0,6.2602,0;-1,5.2602,0;-1,6.2602,0;.5,4.7602,0;-.5,4.7602,0;-2,5.2602,0;-2,6.2602,0;.5,3.7602,0;-.5,3.7602,0;-4.067,6.8762,0;-4.933,6.3762,0;-3,5.2602,0;-3,6.2602,0;.8639,-2.0101,0;

Duplicates CHEMBL5185533_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185533_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185533_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185533_p0.sdf

Formula	C₂₇H₃₆N₄O₂
MW	448.61
InChIKey	WTVFZRPRTQTPHI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.27
logP	4.7644
PSA	61.6
MR	137.264
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.6822
PM7_Total_Energy_ev	-5136.19148
PM7_Electronic_Energy_ev	-51489.50388
PM7_Dipole_Debye	6.58639
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.122
PM7_LUMO_Energy_ev	-0.65
PM7_COSMO_Area_square_ang	455.28
PM7_COSMO_Volue_cubic_ang	604.93
PM7_Electron_Affinity_ev	0.65
PM7_Ionization_Energy_ev	8.122
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-4.386
PM7_Electronigativity_ev	4.386
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	2.57454443254818
OPENEYE_Name	2-[6-[[2-(dimethylamino)phenyl]methyl-ethyl-amino]hexyl]-6-(2-hydroxyphenyl)pyridazin-3-one
SMILES	c1ccc(c(c1)c2ccc(=O)n(n2)CCCCCCN(Cc3ccccc3N(C)C)CC)O
Canonical_SMILES	CCN(Cc1ccccc1N(C)C)CCCCCCn1nc(ccc1=O)c1ccccc1O
InChI	1/C27H36N4O2/c1-4-30(21-22-13-7-9-15-25(22)29(2)3)19-11-5-6-12-20-31-27(33)18-17-24(28-31)23-14-8-10-16-26(23)32/h7-10,13-18,32H,4-6,11-12,19-21H2,1-3H3
InChI_3D	1S/C27H36N4O2/c1-4-30(21-22-13-7-9-15-25(22)29(2)3)19-11-5-6-12-20-31-27(33)18-17-24(28-31)23-14-8-10-16-26(23)32/h7-10,13-18,32H,4-6,11-12,19-21H2,1-3H3
AuxInfo	1/0/N:17,18,19,26,22,21,2,1,3,4,24,23,6,5,7,8,13,14,27,25,20,10,9,15,11,12,16,28,30,31,29,33,32/E:(2,3)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;d13;s9s13;s14;;;;s10;;s21;s21;s22;s23;s17;s24;d15;s16s25s28;s11s18s19;s20s26s27;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;s25;s25;s26;s26;s27;s27;s33;/rC:3.4679,-.0008,0;-5.3698,1.6435,0;-6.3698,1.6377,0;3.4723,-1.0008,0;2.6025,.5004,0;-4.8698,2.5096,0;-6.875,2.5067,0;2.6026,-1.5048,0;1.7327,-.0036,0;-5.375,3.3786,0;-6.3801,3.3816,0;1.7284,-1.0087,0;;-.8674,.4976,0;.8674,.4976,0;-.8674,1.5027,0;-5,7.4923,0;-7.8827,4.2432,0;-6.3853,5.1136,0;-4.5,4.8942,0;0,5.7602,0;-1,5.7602,0;0,4.7602,0;-2,5.7602,0;0,3.7602,0;-4.5,6.6262,0;-3,5.7602,0;.8674,1.5027,0;0,2.0102,0;-6.8827,4.2461,0;-4,5.7602,0;-1.7349,2.0002,0;.8631,-1.5101,0;3.9005,.2499,0;-5.1185,1.2112,0;-6.6179,1.2036,0;3.9061,-1.2495,0;2.6024,1.0004,0;-4.3698,2.5103,0;-7.375,2.5038,0;2.6048,-2.0048,0;0,-.5,0;-1.3001,.247,0;-5.433,7.2423,0;-4.567,7.7423,0;-5.25,7.9253,0;-7.8812,3.7432,0;-7.8842,4.7432,0;-8.3827,4.2417,0;-6.819,5.3624,0;-5.9515,4.8649,0;-6.1365,5.5474,0;-4.933,5.1442,0;-4.067,4.6442,0;.5,5.7602,0;0,6.2602,0;-1,5.2602,0;-1,6.2602,0;.5,4.7602,0;-.5,4.7602,0;-2,5.2602,0;-2,6.2602,0;.5,3.7602,0;-.5,3.7602,0;-4.067,6.8762,0;-4.933,6.3762,0;-3,5.2602,0;-3,6.2602,0;.8639,-2.0101,0;
Duplicates	CHEMBL5185533_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185533_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185533_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185533_p0.sdf