CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189554_p0 (2531642)

Formula C₂₆H₃₈N₄O₂

MW 438.61

InChIKey YVWZCXKSHBXOLC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.6313

PSA 57.58

MR 138.232

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.75882

PM7_Total_Energy_ev -5039.60999

PM7_Electronic_Energy_ev -48821.11482

PM7_Dipole_Debye 6.75846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.902

PM7_LUMO_Energy_ev -0.062

PM7_COSMO_Area_square_ang 453.73

PM7_COSMO_Volue_cubic_ang 548.84

PM7_Electron_Affinity_ev 0.062

PM7_Ionization_Energy_ev 8.902

PM7_Energy_Gap_ev 8.84

PM7_Global_Hardness_ev 4.42

PM7_Global_Softness_ev 0.22624434389140272

PM7_Chemical_Potential_ev -4.482

PM7_Electronigativity_ev 4.482

PM7_Back_Donation_Energy_ev -1.105

PM7_Electrophilicity_ev 2.2724348416289595

OPENEYE_Name (4~{a}~{S},5~{R},11~{a}~{S},11~{b}~{R})-5-[3-[(9~{R},11~{R})-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-11-yl]propyl]-1,2,3,4,4~{a},5,6,9,10,11,11~{a},11~{b}-dodecahydropyrido[2,1-f][1,6]naphthyridin-8-one

SMILES c1cc(=O)n2c(c1)C3CC(C2)CN(C3)CCCC4CN5C(=O)CCCC5C6C4NCCC6

Canonical_SMILES O=C1CCC[C@@H]2N1C[C@@H](CCCN1C[C@H]3C[C@H](C1)c1n(C3)c(=O)ccc1)[C@H]1[C@H]2CCCN1

InChI 1/C26H38N4O2/c31-24-9-1-7-22-20-13-18(15-29(22)24)14-28(16-20)12-4-5-19-17-30-23(8-2-10-25(30)32)21-6-3-11-27-26(19)21/h1,7,9,18-21,23,26-27H,2-6,8,10-17H2

InChI_3D 1S/C26H38N4O2/c31-24-9-1-7-22-20-13-18(15-29(22)24)14-28(16-20)12-4-5-19-17-30-23(8-2-10-25(30)32)21-6-3-11-27-26(19)21/h1,7,9,18-21,23,26-27H,2-6,8,10-17H2/t18-,19-,20-,21+,23+,26+/m1/s1

AuxInfo 1/0/N:1,8,9,25,24,10,3,11,2,7,13,26,12,16,15,14,17,20,21,18,19,4,22,5,6,23,27,30,28,29,31,32/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;s6;s7;;s9;s8;;s9;;;;;s4s12s14;s10;s12s15s16;s17;s11s19;s19s21;s21;s24;s25;s13s23;s4s5s15;s6s17s22;s14s16s26;d5;d6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;/rC:10.0268,6.1208,0;10.8128,5.4587,0;9.0577,5.7722,0;8.8828,4.7625,0;10.6299,4.4482,0;.5098,.866,0;;.4981,-.8737,0;4.5328,-.9029,0;3.5212,-.8973,0;1.5058,-.8814,0;7.7557,3.418,0;5.0414,-.0275,0;6.9804,4.0816,0;9.4918,3.0999,0;7.5771,2.4218,0;2.0203,1.7335,0;7.9247,4.4105,0;3.0202,-.024,0;8.5312,2.7546,0;3.0288,1.7326,0;2.0078,-.0133,0;3.5288,.8513,0;3.9703,2.0696,0;4.9118,2.4066,0;5.8533,2.7436,0;4.5383,.8534,0;9.6688,4.1005,0;1.5098,.8605,0;6.7948,3.0807,0;11.3938,3.803,0;.0159,1.7355,0;10.115,6.613,0;11.2832,5.6282,0;8.6748,6.0938,0;-.3851,-.3189,0;-.3806,.3242,0;.5815,-1.3667,0;.0272,-1.0418,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;1.9751,-1.0538,0;1.4164,-1.3733,0;7.5038,2.9861,0;7.2857,3.5887,0;5.4257,.2923,0;5.4233,-.3502,0;6.4804,4.0868,0;6.8996,4.575,0;9.9918,3.0991,0;9.5772,2.6073,0;7.823,1.9864,0;7.1923,2.1026,0;1.5511,1.9064,0;2.1083,2.2257,0;7.7562,4.8813,0;2.7731,.4107,0;8.6981,2.2833,0;2.9435,2.2253,0;1.5078,-.0117,0;3.7786,.4182,0;3.8018,2.5404,0;4.1388,1.5989,0;4.7433,2.8774,0;5.0803,1.9359,0;5.6848,3.2144,0;6.0218,2.2729,0;4.7889,1.2861,0;

Duplicates CHEMBL5189554_p0;CHEMBL5194990_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189554_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189554_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189554_p0.sdf

Formula	C₂₆H₃₈N₄O₂
MW	438.61
InChIKey	YVWZCXKSHBXOLC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.6313
PSA	57.58
MR	138.232
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.75882
PM7_Total_Energy_ev	-5039.60999
PM7_Electronic_Energy_ev	-48821.11482
PM7_Dipole_Debye	6.75846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.902
PM7_LUMO_Energy_ev	-0.062
PM7_COSMO_Area_square_ang	453.73
PM7_COSMO_Volue_cubic_ang	548.84
PM7_Electron_Affinity_ev	0.062
PM7_Ionization_Energy_ev	8.902
PM7_Energy_Gap_ev	8.84
PM7_Global_Hardness_ev	4.42
PM7_Global_Softness_ev	0.22624434389140272
PM7_Chemical_Potential_ev	-4.482
PM7_Electronigativity_ev	4.482
PM7_Back_Donation_Energy_ev	-1.105
PM7_Electrophilicity_ev	2.2724348416289595
OPENEYE_Name	(4~{a}~{S},5~{R},11~{a}~{S},11~{b}~{R})-5-[3-[(9~{R},11~{R})-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-11-yl]propyl]-1,2,3,4,4~{a},5,6,9,10,11,11~{a},11~{b}-dodecahydropyrido[2,1-f][1,6]naphthyridin-8-one
SMILES	c1cc(=O)n2c(c1)C3CC(C2)CN(C3)CCCC4CN5C(=O)CCCC5C6C4NCCC6
Canonical_SMILES	O=C1CCC[C@@H]2N1C[C@@H](CCCN1C[C@H]3C[C@H](C1)c1n(C3)c(=O)ccc1)[C@H]1[C@H]2CCCN1
InChI	1/C26H38N4O2/c31-24-9-1-7-22-20-13-18(15-29(22)24)14-28(16-20)12-4-5-19-17-30-23(8-2-10-25(30)32)21-6-3-11-27-26(19)21/h1,7,9,18-21,23,26-27H,2-6,8,10-17H2
InChI_3D	1S/C26H38N4O2/c31-24-9-1-7-22-20-13-18(15-29(22)24)14-28(16-20)12-4-5-19-17-30-23(8-2-10-25(30)32)21-6-3-11-27-26(19)21/h1,7,9,18-21,23,26-27H,2-6,8,10-17H2/t18-,19-,20-,21+,23+,26+/m1/s1
AuxInfo	1/0/N:1,8,9,25,24,10,3,11,2,7,13,26,12,16,15,14,17,20,21,18,19,4,22,5,6,23,27,30,28,29,31,32/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;;s6;s7;;s9;s8;;s9;;;;;s4s12s14;s10;s12s15s16;s17;s11s19;s19s21;s21;s24;s25;s13s23;s4s5s15;s6s17s22;s14s16s26;d5;d6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;/rC:10.0268,6.1208,0;10.8128,5.4587,0;9.0577,5.7722,0;8.8828,4.7625,0;10.6299,4.4482,0;.5098,.866,0;;.4981,-.8737,0;4.5328,-.9029,0;3.5212,-.8973,0;1.5058,-.8814,0;7.7557,3.418,0;5.0414,-.0275,0;6.9804,4.0816,0;9.4918,3.0999,0;7.5771,2.4218,0;2.0203,1.7335,0;7.9247,4.4105,0;3.0202,-.024,0;8.5312,2.7546,0;3.0288,1.7326,0;2.0078,-.0133,0;3.5288,.8513,0;3.9703,2.0696,0;4.9118,2.4066,0;5.8533,2.7436,0;4.5383,.8534,0;9.6688,4.1005,0;1.5098,.8605,0;6.7948,3.0807,0;11.3938,3.803,0;.0159,1.7355,0;10.115,6.613,0;11.2832,5.6282,0;8.6748,6.0938,0;-.3851,-.3189,0;-.3806,.3242,0;.5815,-1.3667,0;.0272,-1.0418,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;1.9751,-1.0538,0;1.4164,-1.3733,0;7.5038,2.9861,0;7.2857,3.5887,0;5.4257,.2923,0;5.4233,-.3502,0;6.4804,4.0868,0;6.8996,4.575,0;9.9918,3.0991,0;9.5772,2.6073,0;7.823,1.9864,0;7.1923,2.1026,0;1.5511,1.9064,0;2.1083,2.2257,0;7.7562,4.8813,0;2.7731,.4107,0;8.6981,2.2833,0;2.9435,2.2253,0;1.5078,-.0117,0;3.7786,.4182,0;3.8018,2.5404,0;4.1388,1.5989,0;4.7433,2.8774,0;5.0803,1.9359,0;5.6848,3.2144,0;6.0218,2.2729,0;4.7889,1.2861,0;
Duplicates	CHEMBL5189554_p0;CHEMBL5194990_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189554_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189554_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189554_p0.sdf