CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15692_p0 (5085)

Formula C₂₇H₂₄N₄O₃

MW 452.51

InChIKey YFYYWLWHOINTHH-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 8

Number_Bonds 65

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 4.4196

PSA 80.45

MR 134.665

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.07262

PM7_Total_Energy_ev -5268.664

PM7_Electronic_Energy_ev -52887.06199

PM7_Dipole_Debye 9.11805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.598

PM7_LUMO_Energy_ev -0.442

PM7_COSMO_Area_square_ang 395.63

PM7_COSMO_Volue_cubic_ang 509.37

PM7_Electron_Affinity_ev 0.442

PM7_Ionization_Energy_ev 7.598

PM7_Energy_Gap_ev 7.156

PM7_Global_Hardness_ev 3.578

PM7_Global_Softness_ev 0.27948574622694244

PM7_Chemical_Potential_ev -4.02

PM7_Electronigativity_ev 4.02

PM7_Back_Donation_Energy_ev -0.8945

PM7_Electrophilicity_ev 2.2583007266629402

OPENEYE_Name (2~{S},3~{R},4~{R},6~{R})-3-hydroxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

SMILES c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2C8CC(C(C7(O8)C)O)NC)CNC4=O

Canonical_SMILES CN[C@@H]1C[C@H]2O[C@]([C@@H]1O)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O

InChI 1/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/f/h29H

InChI_3D 1S/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/t16-,19-,25-,27+/m1/s1

AuxInfo 1/1/N:26,27,1,2,3,4,5,6,7,8,21,20,9,10,14,22,15,16,24,12,11,13,17,18,23,19,25,31,30,28,29,34,32,33/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d11;d12s13;d7s9;d8s10;s11;s12d17;s13;s14;;s21;s22;s21;s23;s25;;s15s17s24;s16s18s25;s19s20;s22s27;d19;s24s25;s23;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;s30;s31;s34;/rC:;6.7615,-3.0104,0;-.5,-.866,0;6.4525,-3.9615,0;1,0,0;6.0924,-2.2673,0;0,-1.7321,0;5.4744,-4.1694,0;1.5,-.866,0;5.1143,-2.4752,0;2.4781,-1.0739,0;4.3052,-1.8874,0;3.2872,-.4862,0;4.2007,-.8929,0;1,-1.7321,0;4.8052,-3.4263,0;2.5827,-2.0685,0;3.4962,-2.4752,0;3.3917,.5084,0;4.8698,-.1497,0;.7709,-4.2059,0;.1243,-4.9687,0;-.5223,-5.7315,0;1.4175,-3.443,0;-1.1689,-6.4943,0;-.2813,-6.955,0;-2.152,-4.1745,0;1.6691,-2.4752,0;3.8052,-3.4263,0;4.3698,.7163,0;-1.2106,-3.8371,0;2.6485,1.1775,0;-1.4204,-7.4622,0;.8127,-6.8631,0;-.25,.433,0;7.2506,-2.9065,0;-1,-.866,0;6.7871,-4.3331,0;1.25,.433,0;6.2469,-1.7918,0;-.25,-2.1651,0;5.3199,-4.6449,0;5.2743,.1441,0;5.2044,-.5213,0;1.1524,-4.5292,0;.3895,-3.8826,0;.5058,-5.292,0;-.9037,-5.4082,0;.9737,-3.2127,0;-.051,-6.5112,0;-.5116,-7.3988,0;.1625,-7.1853,0;-1.9833,-4.6452,0;-2.3207,-3.7038,0;-2.6227,-4.3431,0;4.5732,1.1731,0;-1.1213,-3.3452,0;1.2834,-6.6944,0;

Duplicates ChEBI15692_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15692_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15692_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15692_p0.sdf

Formula	C₂₇H₂₄N₄O₃
MW	452.51
InChIKey	YFYYWLWHOINTHH-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	8
Number_Bonds	65
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	4.4196
PSA	80.45
MR	134.665
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.07262
PM7_Total_Energy_ev	-5268.664
PM7_Electronic_Energy_ev	-52887.06199
PM7_Dipole_Debye	9.11805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.598
PM7_LUMO_Energy_ev	-0.442
PM7_COSMO_Area_square_ang	395.63
PM7_COSMO_Volue_cubic_ang	509.37
PM7_Electron_Affinity_ev	0.442
PM7_Ionization_Energy_ev	7.598
PM7_Energy_Gap_ev	7.156
PM7_Global_Hardness_ev	3.578
PM7_Global_Softness_ev	0.27948574622694244
PM7_Chemical_Potential_ev	-4.02
PM7_Electronigativity_ev	4.02
PM7_Back_Donation_Energy_ev	-0.8945
PM7_Electrophilicity_ev	2.2583007266629402
OPENEYE_Name	(2~{S},3~{R},4~{R},6~{R})-3-hydroxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
SMILES	c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2C8CC(C(C7(O8)C)O)NC)CNC4=O
Canonical_SMILES	CN[C@@H]1C[C@H]2O[C@]([C@@H]1O)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O
InChI	1/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/f/h29H
InChI_3D	1S/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/t16-,19-,25-,27+/m1/s1
AuxInfo	1/1/N:26,27,1,2,3,4,5,6,7,8,21,20,9,10,14,22,15,16,24,12,11,13,17,18,23,19,25,31,30,28,29,34,32,33/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;s9;s10;d11;d12s13;d7s9;d8s10;s11;s12d17;s13;s14;;s21;s22;s21;s23;s25;;s15s17s24;s16s18s25;s19s20;s22s27;d19;s24s25;s23;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;s30;s31;s34;/rC:;6.7615,-3.0104,0;-.5,-.866,0;6.4525,-3.9615,0;1,0,0;6.0924,-2.2673,0;0,-1.7321,0;5.4744,-4.1694,0;1.5,-.866,0;5.1143,-2.4752,0;2.4781,-1.0739,0;4.3052,-1.8874,0;3.2872,-.4862,0;4.2007,-.8929,0;1,-1.7321,0;4.8052,-3.4263,0;2.5827,-2.0685,0;3.4962,-2.4752,0;3.3917,.5084,0;4.8698,-.1497,0;.7709,-4.2059,0;.1243,-4.9687,0;-.5223,-5.7315,0;1.4175,-3.443,0;-1.1689,-6.4943,0;-.2813,-6.955,0;-2.152,-4.1745,0;1.6691,-2.4752,0;3.8052,-3.4263,0;4.3698,.7163,0;-1.2106,-3.8371,0;2.6485,1.1775,0;-1.4204,-7.4622,0;.8127,-6.8631,0;-.25,.433,0;7.2506,-2.9065,0;-1,-.866,0;6.7871,-4.3331,0;1.25,.433,0;6.2469,-1.7918,0;-.25,-2.1651,0;5.3199,-4.6449,0;5.2743,.1441,0;5.2044,-.5213,0;1.1524,-4.5292,0;.3895,-3.8826,0;.5058,-5.292,0;-.9037,-5.4082,0;.9737,-3.2127,0;-.051,-6.5112,0;-.5116,-7.3988,0;.1625,-7.1853,0;-1.9833,-4.6452,0;-2.3207,-3.7038,0;-2.6227,-4.3431,0;4.5732,1.1731,0;-1.1213,-3.3452,0;1.2834,-6.6944,0;
Duplicates	ChEBI15692_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15692_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15692_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15692_p0.sdf