CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189726_p0 (2531839)

Formula C₂₄H₃₂N₄O

MW 392.54

InChIKey QZBCNULROJZUPF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 3.5132

PSA 41.37

MR 125.211

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.408

PM7_Total_Energy_ev -4419.69719

PM7_Electronic_Energy_ev -39995.88229

PM7_Dipole_Debye 8.84502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.549

PM7_LUMO_Energy_ev -0.151

PM7_COSMO_Area_square_ang 419.56

PM7_COSMO_Volue_cubic_ang 499.37

PM7_Electron_Affinity_ev 0.151

PM7_Ionization_Energy_ev 8.549

PM7_Energy_Gap_ev 8.398

PM7_Global_Hardness_ev 4.199

PM7_Global_Softness_ev 0.23815194093831865

PM7_Chemical_Potential_ev -4.35

PM7_Electronigativity_ev 4.35

PM7_Back_Donation_Energy_ev -1.04975

PM7_Electrophilicity_ev 2.2532150512026674

OPENEYE_Name (11~{R})-11-(cyclohexylmethyl)-5-(o-tolylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one

SMILES c1ccc(c(c1)C)CN2c3nc(=O)c4c(n3CC2)CCN(C4)CC5CCCCC5

Canonical_SMILES O=c1nc2N(CCn2c2c1CN(CC2)CC1CCCCC1)Cc1ccccc1C

InChI 1/C24H32N4O/c1-18-7-5-6-10-20(18)16-27-13-14-28-22-11-12-26(15-19-8-3-2-4-9-19)17-21(22)23(29)25-24(27)28/h5-7,10,19H,2-4,8-9,11-17H2,1H3

InChI_3D 1S/C24H32N4O/c1-18-7-5-6-10-20(18)16-27-13-14-28-22-11-12-26(15-19-8-3-2-4-9-19)17-21(22)23(29)25-24(27)28/h5-7,10,19H,2-4,8-9,11-17H2,1H3

AuxInfo 1/0/N:22,13,14,15,1,2,3,16,17,4,12,18,20,19,24,23,11,5,21,6,7,8,9,10,25,28,27,26,29/E:(3,4)(8,9)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;s8;;s13;s13;s14;s15;s12;;s19;s16s17;s5;s6;s21;s9d10;s8s10s19;s10s20s23;s11s18s24;d9;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;/rC:8.144,.8307,0;7.4745,.0878,0;7.8409,1.7837,0;6.492,.3001,0;6.8583,1.9959,0;6.1789,1.2552,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;-4.3593,-1.0282,0;-3.7183,-.2606,0;-4.0205,-1.9691,0;-2.7284,-.4357,0;-3.0307,-2.1442,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;-2.3796,-1.3784,0;6.5553,2.9489,0;5.2015,1.4663,0;-.8653,-.5012,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;8.6327,.7251,0;7.6281,-.388,0;8.1772,2.1537,0;6.1573,-.0714,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-4.7927,-1.2775,0;-4.6808,-.6453,0;-4.1516,-.0112,0;-3.5475,.2093,0;-4.0212,-2.4691,0;-4.5131,-2.0547,0;-2.7292,.0643,0;-2.2363,-.3472,0;-2.5988,-2.3961,0;-3.2029,-2.6136,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;-2.0592,-1.7622,0;6.0788,2.7974,0;7.0318,3.1004,0;6.4038,3.4254,0;5.0959,.9776,0;5.307,1.9551,0;-1.1159,-.0686,0;-.6147,-.9339,0;

Duplicates CHEMBL5189726_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189726_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189726_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189726_p0.sdf

Formula	C₂₄H₃₂N₄O
MW	392.54
InChIKey	QZBCNULROJZUPF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	3.5132
PSA	41.37
MR	125.211
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.408
PM7_Total_Energy_ev	-4419.69719
PM7_Electronic_Energy_ev	-39995.88229
PM7_Dipole_Debye	8.84502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.549
PM7_LUMO_Energy_ev	-0.151
PM7_COSMO_Area_square_ang	419.56
PM7_COSMO_Volue_cubic_ang	499.37
PM7_Electron_Affinity_ev	0.151
PM7_Ionization_Energy_ev	8.549
PM7_Energy_Gap_ev	8.398
PM7_Global_Hardness_ev	4.199
PM7_Global_Softness_ev	0.23815194093831865
PM7_Chemical_Potential_ev	-4.35
PM7_Electronigativity_ev	4.35
PM7_Back_Donation_Energy_ev	-1.04975
PM7_Electrophilicity_ev	2.2532150512026674
OPENEYE_Name	(11~{R})-11-(cyclohexylmethyl)-5-(o-tolylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
SMILES	c1ccc(c(c1)C)CN2c3nc(=O)c4c(n3CC2)CCN(C4)CC5CCCCC5
Canonical_SMILES	O=c1nc2N(CCn2c2c1CN(CC2)CC1CCCCC1)Cc1ccccc1C
InChI	1/C24H32N4O/c1-18-7-5-6-10-20(18)16-27-13-14-28-22-11-12-26(15-19-8-3-2-4-9-19)17-21(22)23(29)25-24(27)28/h5-7,10,19H,2-4,8-9,11-17H2,1H3
InChI_3D	1S/C24H32N4O/c1-18-7-5-6-10-20(18)16-27-13-14-28-22-11-12-26(15-19-8-3-2-4-9-19)17-21(22)23(29)25-24(27)28/h5-7,10,19H,2-4,8-9,11-17H2,1H3
AuxInfo	1/0/N:22,13,14,15,1,2,3,16,17,4,12,18,20,19,24,23,11,5,21,6,7,8,9,10,25,28,27,26,29/E:(3,4)(8,9)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s7;s8;;s13;s13;s14;s15;s12;;s19;s16s17;s5;s6;s21;s9d10;s8s10s19;s10s20s23;s11s18s24;d9;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s24;s24;/rC:8.144,.8307,0;7.4745,.0878,0;7.8409,1.7837,0;6.492,.3001,0;6.8583,1.9959,0;6.1789,1.2552,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4726,1.0054,0;.8679,-.4978,0;.8679,1.5134,0;-4.3593,-1.0282,0;-3.7183,-.2606,0;-4.0205,-1.9691,0;-2.7284,-.4357,0;-3.0307,-2.1442,0;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;-2.3796,-1.3784,0;6.5553,2.9489,0;5.2015,1.4663,0;-.8653,-.5012,0;3.4748,.0022,0;2.6012,1.5124,0;4.224,1.6775,0;;2.6037,-1.4989,0;8.6327,.7251,0;7.6281,-.388,0;8.1772,2.1537,0;6.1573,-.0714,0;1.1888,-.8813,0;.5468,-.8811,0;.5458,1.8958,0;1.19,1.8958,0;-4.7927,-1.2775,0;-4.6808,-.6453,0;-4.1516,-.0112,0;-3.5475,.2093,0;-4.0212,-2.4691,0;-4.5131,-2.0547,0;-2.7292,.0643,0;-2.2363,-.3472,0;-2.5988,-2.3961,0;-3.2029,-2.6136,0;-.4922,.9178,0;-.1728,1.4748,0;2.3169,2.5515,0;2.8156,2.9976,0;3.7146,3.0893,0;4.293,2.7529,0;-2.0592,-1.7622,0;6.0788,2.7974,0;7.0318,3.1004,0;6.4038,3.4254,0;5.0959,.9776,0;5.307,1.9551,0;-1.1159,-.0686,0;-.6147,-.9339,0;
Duplicates	CHEMBL5189726_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189726_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189726_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189726_p0.sdf