CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08703 (8326)

Formula C₂₇H₂₄N₂O₃

MW 424.5

InChIKey FGKKIHITEICGMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 4.3479

PSA 63.82

MR 131.285

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.53104

PM7_Total_Energy_ev -4896.60983

PM7_Electronic_Energy_ev -43745.29671

PM7_Dipole_Debye 5.96162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev -1.654

PM7_COSMO_Area_square_ang 422.78

PM7_COSMO_Volue_cubic_ang 497.35

PM7_Electron_Affinity_ev 1.654

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 6.816

PM7_Global_Hardness_ev 3.408

PM7_Global_Softness_ev 0.2934272300469484

PM7_Chemical_Potential_ev -5.062

PM7_Electronigativity_ev 5.062

PM7_Back_Donation_Energy_ev -0.852

PM7_Electrophilicity_ev 3.759366784037559

OPENEYE_Name 3-(2-hydroxyethyl)-20-isopropoxy-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1,4,6,8,10,12,15,17(22),18,20-decaen-14-one

SMILES c1ccc2c(c1)c3c4c(c-5c(c3n2CCO)CCc6c5ccc(c6)OC(C)C)C(=O)N=C4

Canonical_SMILES OCCn1c2ccccc2c2c1c1CCc3c(c1c1c2C=NC1=O)ccc(c3)OC(C)C

InChI 1/C27H24N2O3/c1-15(2)32-17-8-10-18-16(13-17)7-9-20-23(18)25-21(14-28-27(25)31)24-19-5-3-4-6-22(19)29(11-12-30)26(20)24/h3-6,8,10,13-15,30H,7,9,11-12H2,1-2H3

InChI_3D 1S/C27H24N2O3/c1-15(2)32-17-8-10-18-16(13-17)7-9-20-23(18)25-21(14-28-27(25)31)24-19-5-3-4-6-22(19)29(11-12-30)26(20)24/h3-6,8,10,13-15,30H,7,9,11-12H2,1-2H3

AuxInfo 1/0/N:23,24,1,2,3,5,21,6,22,4,25,26,7,19,27,14,18,10,8,15,12,16,11,9,13,17,20,28,29,31,30,32/E:(1,2)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s8;s4;s10;d9;d11s12;s7d10;s11;d5s8;s9d15;s6d7;s12;s13;s14;s15s21;;;;s25;s23s24;d19s20;s16s17s25;d20;s26;s18s27;s1;s2;s3;s4;s5;s6;s7;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s31;/rC:;-.5,.866,0;1,0,0;6.0278,1.7064,0;0,1.7321,0;6.9413,2.1131,0;6.2369,3.6954,0;1.5,.866,0;2.4781,1.0739,0;5.2188,2.2941,0;4.3052,1.8874,0;3.2872,.4861,0;4.2007,.8929,0;5.3233,3.2887,0;3.4962,2.4752,0;1,1.7321,0;2.5827,2.0685,0;7.0459,3.1076,0;3.3917,-.5084,0;4.8698,.1497,0;4.5143,3.8765,0;3.6008,3.4697,0;9.7436,4.7094,0;7.7546,4.9185,0;1.4612,3.4533,0;1.2533,4.4315,0;8.7491,4.8139,0;4.3698,-.7163,0;1.6691,2.4752,0;5.8644,.2543,0;1.0454,5.4096,0;8.6446,3.8194,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;5.9755,1.2091,0;-.25,2.1651,0;7.3459,1.8192,0;6.2891,4.1927,0;3.0201,-.8429,0;4.2347,4.291,0;4.874,4.2238,0;3.102,3.4348,0;3.4798,3.9549,0;9.7959,5.2067,0;10.2409,4.6571,0;9.6914,4.2121,0;7.7023,4.4212,0;7.8069,5.4157,0;7.2573,4.9707,0;1.9503,3.5573,0;.9721,3.3494,0;.7642,4.3275,0;1.7424,4.5354,0;8.8014,5.3112,0;.5699,5.5641,0;

Duplicates DB08703

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08703.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08703.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08703.sdf

Formula	C₂₇H₂₄N₂O₃
MW	424.5
InChIKey	FGKKIHITEICGMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	4.3479
PSA	63.82
MR	131.285
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.53104
PM7_Total_Energy_ev	-4896.60983
PM7_Electronic_Energy_ev	-43745.29671
PM7_Dipole_Debye	5.96162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	-1.654
PM7_COSMO_Area_square_ang	422.78
PM7_COSMO_Volue_cubic_ang	497.35
PM7_Electron_Affinity_ev	1.654
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	6.816
PM7_Global_Hardness_ev	3.408
PM7_Global_Softness_ev	0.2934272300469484
PM7_Chemical_Potential_ev	-5.062
PM7_Electronigativity_ev	5.062
PM7_Back_Donation_Energy_ev	-0.852
PM7_Electrophilicity_ev	3.759366784037559
OPENEYE_Name	3-(2-hydroxyethyl)-20-isopropoxy-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1,4,6,8,10,12,15,17(22),18,20-decaen-14-one
SMILES	c1ccc2c(c1)c3c4c(c-5c(c3n2CCO)CCc6c5ccc(c6)OC(C)C)C(=O)N=C4
Canonical_SMILES	OCCn1c2ccccc2c2c1c1CCc3c(c1c1c2C=NC1=O)ccc(c3)OC(C)C
InChI	1/C27H24N2O3/c1-15(2)32-17-8-10-18-16(13-17)7-9-20-23(18)25-21(14-28-27(25)31)24-19-5-3-4-6-22(19)29(11-12-30)26(20)24/h3-6,8,10,13-15,30H,7,9,11-12H2,1-2H3
InChI_3D	1S/C27H24N2O3/c1-15(2)32-17-8-10-18-16(13-17)7-9-20-23(18)25-21(14-28-27(25)31)24-19-5-3-4-6-22(19)29(11-12-30)26(20)24/h3-6,8,10,13-15,30H,7,9,11-12H2,1-2H3
AuxInfo	1/0/N:23,24,1,2,3,5,21,6,22,4,25,26,7,19,27,14,18,10,8,15,12,16,11,9,13,17,20,28,29,31,30,32/E:(1,2)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s8;s4;s10;d9;d11s12;s7d10;s11;d5s8;s9d15;s6d7;s12;s13;s14;s15s21;;;;s25;s23s24;d19s20;s16s17s25;d20;s26;s18s27;s1;s2;s3;s4;s5;s6;s7;s19;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s31;/rC:;-.5,.866,0;1,0,0;6.0278,1.7064,0;0,1.7321,0;6.9413,2.1131,0;6.2369,3.6954,0;1.5,.866,0;2.4781,1.0739,0;5.2188,2.2941,0;4.3052,1.8874,0;3.2872,.4861,0;4.2007,.8929,0;5.3233,3.2887,0;3.4962,2.4752,0;1,1.7321,0;2.5827,2.0685,0;7.0459,3.1076,0;3.3917,-.5084,0;4.8698,.1497,0;4.5143,3.8765,0;3.6008,3.4697,0;9.7436,4.7094,0;7.7546,4.9185,0;1.4612,3.4533,0;1.2533,4.4315,0;8.7491,4.8139,0;4.3698,-.7163,0;1.6691,2.4752,0;5.8644,.2543,0;1.0454,5.4096,0;8.6446,3.8194,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;5.9755,1.2091,0;-.25,2.1651,0;7.3459,1.8192,0;6.2891,4.1927,0;3.0201,-.8429,0;4.2347,4.291,0;4.874,4.2238,0;3.102,3.4348,0;3.4798,3.9549,0;9.7959,5.2067,0;10.2409,4.6571,0;9.6914,4.2121,0;7.7023,4.4212,0;7.8069,5.4157,0;7.2573,4.9707,0;1.9503,3.5573,0;.9721,3.3494,0;.7642,4.3275,0;1.7424,4.5354,0;8.8014,5.3112,0;.5699,5.5641,0;
Duplicates	DB08703
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08703.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08703.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08703.sdf