CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16157 (12871)

Formula C₂₆H₃₁N₅O₄

MW 477.56

InChIKey CSOBIBXVIYAXFM-HUCVSMBFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 3.8072

PSA 112.87

MR 134.763

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.75822

PM7_Total_Energy_ev -5724.53207

PM7_Electronic_Energy_ev -55163.68191

PM7_Dipole_Debye 11.74288

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.521

PM7_LUMO_Energy_ev -0.869

PM7_COSMO_Area_square_ang 479.36

PM7_COSMO_Volue_cubic_ang 579.78

PM7_Electron_Affinity_ev 0.869

PM7_Ionization_Energy_ev 8.521

PM7_Energy_Gap_ev 7.652

PM7_Global_Hardness_ev 3.826

PM7_Global_Softness_ev 0.26136957658128596

PM7_Chemical_Potential_ev -4.695

PM7_Electronigativity_ev 4.695

PM7_Back_Donation_Energy_ev -0.9565

PM7_Electrophilicity_ev 2.8806880554103502

OPENEYE_Name 2-[(2~{E})-9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea

SMILES c1c-2c(cc(c1OC)OC)CCn3c2cc(=Nc4c(cc(cc4C)C)C)n(c3=O)CCNC(=O)N

Canonical_SMILES COc1cc2c(cc1OC)CCn1c2c/c(=Nc2c(C)cc(cc2C)C)/n(c1=O)CCNC(=O)N

InChI 1/C26H31N5O4/c1-15-10-16(2)24(17(3)11-15)29-23-14-20-19-13-22(35-5)21(34-4)12-18(19)6-8-30(20)26(33)31(23)9-7-28-25(27)32/h10-14H,6-9H2,1-5H3,(H3,27,28,32)/f/h28H,27H2

InChI_3D 1S/C26H31N5O4/c1-15-10-16(2)24(17(3)11-15)29-23-14-20-19-13-22(35-5)21(34-4)12-18(19)6-8-30(20)26(33)31(23)9-7-28-25(27)32/h10-14H,6-9H2,1-5H3,(H3,27,28,32)/b29-23+

AuxInfo 1/1/N:20,21,22,24,23,18,26,19,25,3,4,2,1,13,7,8,9,6,5,14,12,11,15,10,17,16,30,31,27,28,29,33,32,35,34/E:(2,3)(10,11)(16,17)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3s4;s3;d4;d8s9;s1;s2d11;;s5d13;s13;;;s6;s18;s7;s8;s9;;;;s25;s10w15;s14s16s19;s15s16s25;s17;s17s26;d16;d17;s11s23;s12s24;s1;s2;s3;s4;s13;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s30;s31;/rC:1.5058,-.8814,0;.5098,.866,0;4.1356,-5.0268,0;2.6366,-4.1531,0;2.0078,-.0133,0;1.5098,.8605,0;3.1356,-5.0198,0;4.6418,-4.1584,0;3.1428,-3.2847,0;4.148,-3.2829,0;.4981,-.8737,0;;3.5212,-.8973,0;3.0202,-.024,0;4.5328,-.9029,0;4.5383,.8534,0;8.5446,.8255,0;2.0203,1.7335,0;3.0288,1.7326,0;2.632,-5.8837,0;5.6418,-4.1655,0;2.6438,-2.4181,0;.4868,-2.6057,0;-1.506,-.8556,0;6.0414,-.0312,0;7.0414,-.0349,0;5.0292,-1.771,0;3.5288,.8513,0;5.0414,-.0275,0;9.5446,.8218,0;8.0414,-.0386,0;5.0394,1.7188,0;8.0478,1.6934,0;-.0076,-1.7364,0;-1,.007,0;1.754,-1.3155,0;.2628,1.3007,0;4.3832,-5.4612,0;2.1366,-4.1518,0;3.2694,-1.3293,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;3.064,-6.1355,0;2.2,-5.632,0;2.3802,-6.3157,0;5.6382,-4.6654,0;5.6453,-3.6655,0;6.1417,-4.169,0;3.0771,-2.1686,0;2.2105,-2.6676,0;2.3944,-1.9848,0;.0521,-2.8529,0;.9214,-2.3586,0;.7339,-3.0404,0;-1.0747,-1.1086,0;-1.9373,-.6026,0;-1.759,-1.2868,0;6.0395,-.5312,0;6.0432,.4688,0;7.0432,.4651,0;7.0395,-.5349,0;9.7962,1.2539,0;9.793,.3879,0;8.2898,-.4726,0;

Duplicates DB16157

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16157.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16157.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16157.sdf

Formula	C₂₆H₃₁N₅O₄
MW	477.56
InChIKey	CSOBIBXVIYAXFM-HUCVSMBFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	3.8072
PSA	112.87
MR	134.763
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.75822
PM7_Total_Energy_ev	-5724.53207
PM7_Electronic_Energy_ev	-55163.68191
PM7_Dipole_Debye	11.74288
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.521
PM7_LUMO_Energy_ev	-0.869
PM7_COSMO_Area_square_ang	479.36
PM7_COSMO_Volue_cubic_ang	579.78
PM7_Electron_Affinity_ev	0.869
PM7_Ionization_Energy_ev	8.521
PM7_Energy_Gap_ev	7.652
PM7_Global_Hardness_ev	3.826
PM7_Global_Softness_ev	0.26136957658128596
PM7_Chemical_Potential_ev	-4.695
PM7_Electronigativity_ev	4.695
PM7_Back_Donation_Energy_ev	-0.9565
PM7_Electrophilicity_ev	2.8806880554103502
OPENEYE_Name	2-[(2~{E})-9,10-dimethoxy-4-oxo-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-3-yl]ethylurea
SMILES	c1c-2c(cc(c1OC)OC)CCn3c2cc(=Nc4c(cc(cc4C)C)C)n(c3=O)CCNC(=O)N
Canonical_SMILES	COc1cc2c(cc1OC)CCn1c2c/c(=Nc2c(C)cc(cc2C)C)/n(c1=O)CCNC(=O)N
InChI	1/C26H31N5O4/c1-15-10-16(2)24(17(3)11-15)29-23-14-20-19-13-22(35-5)21(34-4)12-18(19)6-8-30(20)26(33)31(23)9-7-28-25(27)32/h10-14H,6-9H2,1-5H3,(H3,27,28,32)/f/h28H,27H2
InChI_3D	1S/C26H31N5O4/c1-15-10-16(2)24(17(3)11-15)29-23-14-20-19-13-22(35-5)21(34-4)12-18(19)6-8-30(20)26(33)31(23)9-7-28-25(27)32/h10-14H,6-9H2,1-5H3,(H3,27,28,32)/b29-23+
AuxInfo	1/1/N:20,21,22,24,23,18,26,19,25,3,4,2,1,13,7,8,9,6,5,14,12,11,15,10,17,16,30,31,27,28,29,33,32,35,34/E:(2,3)(10,11)(16,17)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3s4;s3;d4;d8s9;s1;s2d11;;s5d13;s13;;;s6;s18;s7;s8;s9;;;;s25;s10w15;s14s16s19;s15s16s25;s17;s17s26;d16;d17;s11s23;s12s24;s1;s2;s3;s4;s13;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s30;s31;/rC:1.5058,-.8814,0;.5098,.866,0;4.1356,-5.0268,0;2.6366,-4.1531,0;2.0078,-.0133,0;1.5098,.8605,0;3.1356,-5.0198,0;4.6418,-4.1584,0;3.1428,-3.2847,0;4.148,-3.2829,0;.4981,-.8737,0;;3.5212,-.8973,0;3.0202,-.024,0;4.5328,-.9029,0;4.5383,.8534,0;8.5446,.8255,0;2.0203,1.7335,0;3.0288,1.7326,0;2.632,-5.8837,0;5.6418,-4.1655,0;2.6438,-2.4181,0;.4868,-2.6057,0;-1.506,-.8556,0;6.0414,-.0312,0;7.0414,-.0349,0;5.0292,-1.771,0;3.5288,.8513,0;5.0414,-.0275,0;9.5446,.8218,0;8.0414,-.0386,0;5.0394,1.7188,0;8.0478,1.6934,0;-.0076,-1.7364,0;-1,.007,0;1.754,-1.3155,0;.2628,1.3007,0;4.3832,-5.4612,0;2.1366,-4.1518,0;3.2694,-1.3293,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4996,1.9011,0;3.064,-6.1355,0;2.2,-5.632,0;2.3802,-6.3157,0;5.6382,-4.6654,0;5.6453,-3.6655,0;6.1417,-4.169,0;3.0771,-2.1686,0;2.2105,-2.6676,0;2.3944,-1.9848,0;.0521,-2.8529,0;.9214,-2.3586,0;.7339,-3.0404,0;-1.0747,-1.1086,0;-1.9373,-.6026,0;-1.759,-1.2868,0;6.0395,-.5312,0;6.0432,.4688,0;7.0432,.4651,0;7.0395,-.5349,0;9.7962,1.2539,0;9.793,.3879,0;8.2898,-.4726,0;
Duplicates	DB16157
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16157.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16157.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16157.sdf