CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15692_p7 (5086)

Formula C₂₇H₂₅N₄O₃

MW 453.52

InChIKey YFYYWLWHOINTHH-WQNPSXHFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 34

Number_Rings 8

Number_Bonds 66

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 3.0025

PSA 85.03

MR 135.922

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 152.12842

PM7_Total_Energy_ev -5276.19017

PM7_Electronic_Energy_ev -53593.54599

PM7_Dipole_Debye 15.99808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.616

PM7_LUMO_Energy_ev -3.621

PM7_COSMO_Area_square_ang 396.95

PM7_COSMO_Volue_cubic_ang 509.89

PM7_Electron_Affinity_ev 3.621

PM7_Ionization_Energy_ev 10.616

PM7_Energy_Gap_ev 6.995

PM7_Global_Hardness_ev 3.4975

PM7_Global_Softness_ev 0.28591851322373124

PM7_Chemical_Potential_ev -7.1185

PM7_Electronigativity_ev 7.1185

PM7_Back_Donation_Energy_ev -0.874375

PM7_Electrophilicity_ev 7.244180450321658

OPENEYE_Name [(2~{S},3~{R},4~{R},6~{R})-3-hydroxy-2-methyl-16-oxo-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-4-yl]-methyl-ammonium

SMILES c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2C8CC(C(C7(O8)C)O)[NH2+]C)CNC4=O

Canonical_SMILES C[NH2+][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)/p+1/fC27H25N4O3/h28-29H/q+1

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)/p+1/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:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;-1.2851,-5.0849,0;-1.7457,-5.9725,0;-1.9734,-3.1905,0;1.6691,-2.4752,0;3.8052,-3.4263,0;4.3698,.7163,0;-1.2106,-3.8371,0;2.6485,1.1775,0;-2.2529,-4.8333,0;-1.6538,-7.0665,0;-.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;.3895,-3.8826,0;1.1524,-4.5292,0;.5058,-5.292,0;-.1408,-6.0548,0;.9737,-3.2127,0;-1.3019,-6.2028,0;-2.1895,-5.7422,0;-1.9761,-6.4163,0;-2.2967,-3.5719,0;-1.6501,-2.8091,0;-2.3549,-2.8672,0;4.5732,1.1731,0;-1.5339,-4.2185,0;-1.4851,-7.5372,0;-.8873,-3.4557,0;

Duplicates ChEBI15692_p7;ChEBI57473

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15692_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15692_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15692_p7.sdf

Formula	C₂₇H₂₅N₄O₃
MW	453.52
InChIKey	YFYYWLWHOINTHH-WQNPSXHFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	34
Number_Rings	8
Number_Bonds	66
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	3.0025
PSA	85.03
MR	135.922
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	152.12842
PM7_Total_Energy_ev	-5276.19017
PM7_Electronic_Energy_ev	-53593.54599
PM7_Dipole_Debye	15.99808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.616
PM7_LUMO_Energy_ev	-3.621
PM7_COSMO_Area_square_ang	396.95
PM7_COSMO_Volue_cubic_ang	509.89
PM7_Electron_Affinity_ev	3.621
PM7_Ionization_Energy_ev	10.616
PM7_Energy_Gap_ev	6.995
PM7_Global_Hardness_ev	3.4975
PM7_Global_Softness_ev	0.28591851322373124
PM7_Chemical_Potential_ev	-7.1185
PM7_Electronigativity_ev	7.1185
PM7_Back_Donation_Energy_ev	-0.874375
PM7_Electrophilicity_ev	7.244180450321658
OPENEYE_Name	[(2~{S},3~{R},4~{R},6~{R})-3-hydroxy-2-methyl-16-oxo-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-4-yl]-methyl-ammonium
SMILES	c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2C8CC(C(C7(O8)C)O)[NH2+]C)CNC4=O
Canonical_SMILES	C[NH2+][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)/p+1/fC27H25N4O3/h28-29H/q+1
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)/p+1/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:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;-1.2851,-5.0849,0;-1.7457,-5.9725,0;-1.9734,-3.1905,0;1.6691,-2.4752,0;3.8052,-3.4263,0;4.3698,.7163,0;-1.2106,-3.8371,0;2.6485,1.1775,0;-2.2529,-4.8333,0;-1.6538,-7.0665,0;-.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;.3895,-3.8826,0;1.1524,-4.5292,0;.5058,-5.292,0;-.1408,-6.0548,0;.9737,-3.2127,0;-1.3019,-6.2028,0;-2.1895,-5.7422,0;-1.9761,-6.4163,0;-2.2967,-3.5719,0;-1.6501,-2.8091,0;-2.3549,-2.8672,0;4.5732,1.1731,0;-1.5339,-4.2185,0;-1.4851,-7.5372,0;-.8873,-3.4557,0;
Duplicates	ChEBI15692_p7;ChEBI57473
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15692_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15692_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15692_p7.sdf