CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197677_p0 (2540570)

Formula C₂₅H₂₈N₄O

MW 400.52

InChIKey NHHTXAKBDZEBGE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

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 3.04

logP 3.1756

PSA 41.37

MR 127.777

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.47327

PM7_Total_Energy_ev -4487.71258

PM7_Electronic_Energy_ev -39418.66112

PM7_Dipole_Debye 9.12477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -0.171

PM7_COSMO_Area_square_ang 428.29

PM7_COSMO_Volue_cubic_ang 502.98

PM7_Electron_Affinity_ev 0.171

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 8.459

PM7_Global_Hardness_ev 4.2295

PM7_Global_Softness_ev 0.23643456673365645

PM7_Chemical_Potential_ev -4.4005

PM7_Electronigativity_ev 4.4005

PM7_Back_Donation_Energy_ev -1.057375

PM7_Electrophilicity_ev 2.2892067915829295

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

SMILES c1ccc(cc1)CCN2Cc3c(n4c(nc3=O)N(CC4)Cc5ccccc5C)CC2

Canonical_SMILES Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(C1)CCc1ccccc1

InChI 1/C25H28N4O/c1-19-7-5-6-10-21(19)17-28-15-16-29-23-12-14-27(13-11-20-8-3-2-4-9-20)18-22(23)24(30)26-25(28)29/h2-10H,11-18H2,1H3

InChI_3D 1S/C25H28N4O/c1-19-7-5-6-10-21(19)17-28-15-16-29-23-12-14-27(13-11-20-8-3-2-4-9-20)18-22(23)24(30)26-25(28)29/h2-10H,11-18H2,1H3

AuxInfo 1/0/N:22,1,2,3,4,5,8,6,7,9,23,18,25,19,21,20,24,17,11,10,12,13,14,15,16,26,29,28,27,30/E:(3,4)(8,9)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;d13;s13;;s13;s14;s18;;s20;s11;s10;s12;s23;s15d16;s14s16s20;s16s21s24;s17s19s25;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:-4.3356,-2.5114,0;-4.3399,-1.5113,0;-3.4703,-3.0127,0;8.144,.8307,0;7.4745,.0878,0;-3.4701,-1.0075,0;-2.6004,-2.5088,0;7.8409,1.7837,0;6.492,.3001,0;-2.5959,-1.5037,0;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;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;6.5553,2.9489,0;-1.7306,-1.0025,0;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;-4.7682,-2.762,0;-4.7736,-1.2626,0;-3.4703,-3.5127,0;8.6327,.7251,0;7.6281,-.388,0;-3.4723,-.5075,0;-2.1678,-2.7595,0;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;-.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;6.0788,2.7974,0;7.0318,3.1004,0;6.4038,3.4254,0;-1.9812,-.5698,0;-1.48,-1.4351,0;5.0959,.9776,0;5.307,1.9551,0;-1.1159,-.0686,0;-.6147,-.9339,0;

Duplicates CHEMBL5197677_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197677_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197677_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197677_p0.sdf

Formula	C₂₅H₂₈N₄O
MW	400.52
InChIKey	NHHTXAKBDZEBGE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
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	3.04
logP	3.1756
PSA	41.37
MR	127.777
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.47327
PM7_Total_Energy_ev	-4487.71258
PM7_Electronic_Energy_ev	-39418.66112
PM7_Dipole_Debye	9.12477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-0.171
PM7_COSMO_Area_square_ang	428.29
PM7_COSMO_Volue_cubic_ang	502.98
PM7_Electron_Affinity_ev	0.171
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	8.459
PM7_Global_Hardness_ev	4.2295
PM7_Global_Softness_ev	0.23643456673365645
PM7_Chemical_Potential_ev	-4.4005
PM7_Electronigativity_ev	4.4005
PM7_Back_Donation_Energy_ev	-1.057375
PM7_Electrophilicity_ev	2.2892067915829295
OPENEYE_Name	(11~{S})-5-(o-tolylmethyl)-11-(2-phenylethyl)-2,5,7,11-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),6-dien-8-one
SMILES	c1ccc(cc1)CCN2Cc3c(n4c(nc3=O)N(CC4)Cc5ccccc5C)CC2
Canonical_SMILES	Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(C1)CCc1ccccc1
InChI	1/C25H28N4O/c1-19-7-5-6-10-21(19)17-28-15-16-29-23-12-14-27(13-11-20-8-3-2-4-9-20)18-22(23)24(30)26-25(28)29/h2-10H,11-18H2,1H3
InChI_3D	1S/C25H28N4O/c1-19-7-5-6-10-21(19)17-28-15-16-29-23-12-14-27(13-11-20-8-3-2-4-9-20)18-22(23)24(30)26-25(28)29/h2-10H,11-18H2,1H3
AuxInfo	1/0/N:22,1,2,3,4,5,8,6,7,9,23,18,25,19,21,20,24,17,11,10,12,13,14,15,16,26,29,28,27,30/E:(3,4)(8,9)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;d13;s13;;s13;s14;s18;;s20;s11;s10;s12;s23;s15d16;s14s16s20;s16s21s24;s17s19s25;d15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:-4.3356,-2.5114,0;-4.3399,-1.5113,0;-3.4703,-3.0127,0;8.144,.8307,0;7.4745,.0878,0;-3.4701,-1.0075,0;-2.6004,-2.5088,0;7.8409,1.7837,0;6.492,.3001,0;-2.5959,-1.5037,0;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;0,1.0056,0;2.814,2.4976,0;3.817,2.5999,0;6.5553,2.9489,0;-1.7306,-1.0025,0;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;-4.7682,-2.762,0;-4.7736,-1.2626,0;-3.4703,-3.5127,0;8.6327,.7251,0;7.6281,-.388,0;-3.4723,-.5075,0;-2.1678,-2.7595,0;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;-.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;6.0788,2.7974,0;7.0318,3.1004,0;6.4038,3.4254,0;-1.9812,-.5698,0;-1.48,-1.4351,0;5.0959,.9776,0;5.307,1.9551,0;-1.1159,-.0686,0;-.6147,-.9339,0;
Duplicates	CHEMBL5197677_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197677_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197677_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197677_p0.sdf