CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06967 (6305)

Formula C₂₂H₂₅N₅O

MW 375.47

InChIKey MLSVRCGEBXIIQO-JGGWPSDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 5.1772

PSA 91.98

MR 115.82

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.41048

PM7_Total_Energy_ev -4265.72464

PM7_Electronic_Energy_ev -37335.20607

PM7_Dipole_Debye 1.22796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.269

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 392.7

PM7_COSMO_Volue_cubic_ang 467.72

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 8.269

PM7_Energy_Gap_ev 7.88

PM7_Global_Hardness_ev 3.94

PM7_Global_Softness_ev 0.25380710659898476

PM7_Chemical_Potential_ev -4.329

PM7_Electronigativity_ev 4.329

PM7_Back_Donation_Energy_ev -0.985

PM7_Electrophilicity_ev 2.3782031725888326

OPENEYE_Name 6-ethyl-5-[9-(3-methoxypropyl)carbazol-2-yl]pyrimidine-2,4-diamine

SMILES c1ccc2c(c1)c3ccc(cc3n2CCCOC)c4c(nc(nc4N)N)CC

Canonical_SMILES COCCCn1c2ccccc2c2c1cc(cc2)c1c(N)nc(nc1CC)N

InChI 1/C22H25N5O/c1-3-17-20(21(23)26-22(24)25-17)14-9-10-16-15-7-4-5-8-18(15)27(19(16)13-14)11-6-12-28-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H4,23,24,25,26)/f/h23-24H2

InChI_3D 1S/C22H25N5O/c1-3-17-20(21(23)26-22(24)25-17)14-9-10-16-15-7-4-5-8-18(15)27(19(16)13-14)11-6-12-28-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H4,23,24,25,26)

AuxInfo 1/1/N:17,18,19,1,2,20,3,6,5,4,21,22,7,10,8,9,14,12,13,11,15,16,26,27,23,24,25,28/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4s8;s5d7;s10;d6s8;s7d9;d11;s11;;;;s14s17;;s20;s20;s14d16;d15s16;s12s13s21;s15;s16;s18s22;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s26;s27;s27;/rC:.3065,-.9587,0;;1.2916,-1.175,0;3.631,-1.1862,0;4.6229,-.9863,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;4.9434,-.0258,0;6.6583,.3228,0;1.6566,.5296,0;3.2835,.528,0;6.9787,1.2755,0;7.3219,-.4253,0;8.623,.7225,0;5.6514,2.7716,0;2.4597,6.122,0;6.3151,2.0236,0;2.4638,3.122,0;2.4652,2.122,0;2.4625,4.122,0;7.9626,1.4801,0;8.3026,-.2301,0;2.4666,1.122,0;7.0031,-1.3731,0;9.6038,.9176,0;2.4611,5.122,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;3.4721,-1.6603,0;4.954,-1.3609,0;.527,1.2188,0;4.4295,1.2094,0;5.2774,2.4398,0;6.0254,3.1034,0;5.3196,3.1456,0;1.9597,6.1213,0;2.9597,6.1227,0;2.459,6.622,0;5.941,1.6917,0;6.6891,2.3554,0;1.9638,3.1213,0;2.9638,3.1227,0;1.9652,2.1213,0;2.9652,2.1227,0;1.9625,4.1213,0;2.9625,4.1227,0;7.3338,-1.7481,0;6.513,-1.4721,0;9.7645,1.391,0;9.9335,.5416,0;

Duplicates DB06967

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06967.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06967.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06967.sdf

Formula	C₂₂H₂₅N₅O
MW	375.47
InChIKey	MLSVRCGEBXIIQO-JGGWPSDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	5.1772
PSA	91.98
MR	115.82
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.41048
PM7_Total_Energy_ev	-4265.72464
PM7_Electronic_Energy_ev	-37335.20607
PM7_Dipole_Debye	1.22796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.269
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	392.7
PM7_COSMO_Volue_cubic_ang	467.72
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	8.269
PM7_Energy_Gap_ev	7.88
PM7_Global_Hardness_ev	3.94
PM7_Global_Softness_ev	0.25380710659898476
PM7_Chemical_Potential_ev	-4.329
PM7_Electronigativity_ev	4.329
PM7_Back_Donation_Energy_ev	-0.985
PM7_Electrophilicity_ev	2.3782031725888326
OPENEYE_Name	6-ethyl-5-[9-(3-methoxypropyl)carbazol-2-yl]pyrimidine-2,4-diamine
SMILES	c1ccc2c(c1)c3ccc(cc3n2CCCOC)c4c(nc(nc4N)N)CC
Canonical_SMILES	COCCCn1c2ccccc2c2c1cc(cc2)c1c(N)nc(nc1CC)N
InChI	1/C22H25N5O/c1-3-17-20(21(23)26-22(24)25-17)14-9-10-16-15-7-4-5-8-18(15)27(19(16)13-14)11-6-12-28-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H4,23,24,25,26)/f/h23-24H2
InChI_3D	1S/C22H25N5O/c1-3-17-20(21(23)26-22(24)25-17)14-9-10-16-15-7-4-5-8-18(15)27(19(16)13-14)11-6-12-28-2/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H4,23,24,25,26)
AuxInfo	1/1/N:17,18,19,1,2,20,3,6,5,4,21,22,7,10,8,9,14,12,13,11,15,16,26,27,23,24,25,28/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4s8;s5d7;s10;d6s8;s7d9;d11;s11;;;;s14s17;;s20;s20;s14d16;d15s16;s12s13s21;s15;s16;s18s22;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s26;s26;s27;s27;/rC:.3065,-.9587,0;;1.2916,-1.175,0;3.631,-1.1862,0;4.6229,-.9863,0;.6786,.7423,0;4.2719,.7349,0;1.9631,-.4291,0;2.9631,-.4326,0;4.9434,-.0258,0;6.6583,.3228,0;1.6566,.5296,0;3.2835,.528,0;6.9787,1.2755,0;7.3219,-.4253,0;8.623,.7225,0;5.6514,2.7716,0;2.4597,6.122,0;6.3151,2.0236,0;2.4638,3.122,0;2.4652,2.122,0;2.4625,4.122,0;7.9626,1.4801,0;8.3026,-.2301,0;2.4666,1.122,0;7.0031,-1.3731,0;9.6038,.9176,0;2.4611,5.122,0;-.0302,-1.3284,0;-.4884,.107,0;1.4445,-1.651,0;3.4721,-1.6603,0;4.954,-1.3609,0;.527,1.2188,0;4.4295,1.2094,0;5.2774,2.4398,0;6.0254,3.1034,0;5.3196,3.1456,0;1.9597,6.1213,0;2.9597,6.1227,0;2.459,6.622,0;5.941,1.6917,0;6.6891,2.3554,0;1.9638,3.1213,0;2.9638,3.1227,0;1.9652,2.1213,0;2.9652,2.1227,0;1.9625,4.1213,0;2.9625,4.1227,0;7.3338,-1.7481,0;6.513,-1.4721,0;9.7645,1.391,0;9.9335,.5416,0;
Duplicates	DB06967
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06967.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06967.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06967.sdf