CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181376 (96951)

Formula C₂₈H₃₇NO₃

MW 435.61

InChIKey AYNSNFZADBZRGD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.16

logP 5.3118

PSA 62.32

MR 128.148

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.33283

PM7_Total_Energy_ev -5010.60857

PM7_Electronic_Energy_ev -51139.04835

PM7_Dipole_Debye 6.65732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.054

PM7_LUMO_Energy_ev 0.098

PM7_COSMO_Area_square_ang 421.29

PM7_COSMO_Volue_cubic_ang 546.45

PM7_Electron_Affinity_ev -0.098

PM7_Ionization_Energy_ev 8.054

PM7_Energy_Gap_ev 8.152

PM7_Global_Hardness_ev 4.076

PM7_Global_Softness_ev 0.24533856722276742

PM7_Chemical_Potential_ev -3.978

PM7_Electronigativity_ev 3.978

PM7_Back_Donation_Energy_ev -1.019

PM7_Electrophilicity_ev 1.9411781157998038

OPENEYE_Name (1~{S},2~{S},5~{S},7~{S},10~{R},11~{R},14~{S})-7-(1-hydroxy-1-methyl-ethyl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-16(24),17,19,21-tetraene-10-carbaldehyde

SMILES c1ccc2c(c1)c3c([nH]2)C4(C(C3)CCC5C4(CCC6C5(CCC(O6)C(C)(C)O)C=O)C)C

Canonical_SMILES O=C[C@@]12CC[C@H](O[C@H]1CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cccc3)C)C(O)(C)C

InChI 1/C28H37NO3/c1-25(2,31)22-12-14-28(16-30)21-10-9-17-15-19-18-7-5-6-8-20(18)29-24(19)27(17,4)26(21,3)13-11-23(28)32-22/h5-8,16-17,21-23,29,31H,9-15H2,1-4H3

InChI_3D 1S/C28H37NO3/c1-25(2,31)22-12-14-28(16-30)21-10-9-17-15-19-18-7-5-6-8-20(18)29-24(19)27(17,4)26(21,3)13-11-23(28)32-22/h5-8,16-17,21-23,29,31H,9-15H2,1-4H3/t17-,21+,22-,23-,26-,27+,28+/m0/s1

AuxInfo 1/0/N:26,27,25,24,1,2,3,4,11,12,13,14,16,15,10,9,17,5,6,7,18,20,19,8,28,23,21,22,29,30,32,31/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;;s11;;;s14;s13;s10s11;s12;s13;s14;s8s17;s9s15s18s19;s16s18s21;s21;s23;;;s20s26s27;s7s8;d9;s19s20;s28;s1;s2;s3;s4;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;s32;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;2.4781,-1.0739,0;1,-1.7321,0;2.5827,-2.0685,0;4.6858,-2.4929,0;3.3917,-.6672,0;5.0608,-1.4103,0;5.5608,-2.2764,0;4.0608,-4.8744,0;7.0608,-4.8744,0;6.5608,-4.0084,0;3.5608,-4.0084,0;4.0608,-1.4103,0;5.0608,-3.1424,0;5.0608,-4.8744,0;6.5608,-5.7405,0;3.5608,-2.2764,0;5.5608,-4.0084,0;4.0608,-3.1424,0;3.1541,-1.3628,0;2.3108,-3.1424,0;5.2721,-7.2902,0;6.0833,-8.4487,0;6.2569,-7.4639,0;1.6691,-2.4752,0;3.6858,-2.4929,0;5.5608,-5.7405,0;7.2417,-7.6375,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;4.9358,-2.0599,0;3.1417,-.2342,0;3.7962,-.3733,0;4.974,-.9179,0;5.5307,-1.2393,0;5.9438,-1.955,0;5.9438,-2.5978,0;4.1476,-5.3669,0;3.591,-5.0455,0;7.4438,-4.5531,0;7.4438,-5.1958,0;6.474,-3.516,0;7.0307,-3.8374,0;3.1778,-4.3298,0;3.1778,-3.687,0;4.3108,-1.8434,0;4.8108,-3.5754,0;5.5608,-4.8744,0;7.0307,-5.9115,0;3.6109,-1.1595,0;2.9507,-.9061,0;2.6973,-1.5662,0;2.3108,-3.6424,0;2.3108,-2.6424,0;1.8108,-3.1424,0;5.1853,-7.7826,0;5.359,-6.7978,0;4.7797,-7.2034,0;5.5909,-8.3619,0;6.5757,-8.5355,0;5.9965,-8.9411,0;1.5652,-2.9643,0;7.4128,-8.1074,0;

Duplicates ChEBI181376

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181376.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181376.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181376.sdf

Formula	C₂₈H₃₇NO₃
MW	435.61
InChIKey	AYNSNFZADBZRGD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.16
logP	5.3118
PSA	62.32
MR	128.148
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.33283
PM7_Total_Energy_ev	-5010.60857
PM7_Electronic_Energy_ev	-51139.04835
PM7_Dipole_Debye	6.65732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.054
PM7_LUMO_Energy_ev	0.098
PM7_COSMO_Area_square_ang	421.29
PM7_COSMO_Volue_cubic_ang	546.45
PM7_Electron_Affinity_ev	-0.098
PM7_Ionization_Energy_ev	8.054
PM7_Energy_Gap_ev	8.152
PM7_Global_Hardness_ev	4.076
PM7_Global_Softness_ev	0.24533856722276742
PM7_Chemical_Potential_ev	-3.978
PM7_Electronigativity_ev	3.978
PM7_Back_Donation_Energy_ev	-1.019
PM7_Electrophilicity_ev	1.9411781157998038
OPENEYE_Name	(1~{S},2~{S},5~{S},7~{S},10~{R},11~{R},14~{S})-7-(1-hydroxy-1-methyl-ethyl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-16(24),17,19,21-tetraene-10-carbaldehyde
SMILES	c1ccc2c(c1)c3c([nH]2)C4(C(C3)CCC5C4(CCC6C5(CCC(O6)C(C)(C)O)C=O)C)C
Canonical_SMILES	O=C[C@@]12CC[C@H](O[C@H]1CC[C@]1([C@H]2CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cccc3)C)C(O)(C)C
InChI	1/C28H37NO3/c1-25(2,31)22-12-14-28(16-30)21-10-9-17-15-19-18-7-5-6-8-20(18)29-24(19)27(17,4)26(21,3)13-11-23(28)32-22/h5-8,16-17,21-23,29,31H,9-15H2,1-4H3
InChI_3D	1S/C28H37NO3/c1-25(2,31)22-12-14-28(16-30)21-10-9-17-15-19-18-7-5-6-8-20(18)29-24(19)27(17,4)26(21,3)13-11-23(28)32-22/h5-8,16-17,21-23,29,31H,9-15H2,1-4H3/t17-,21+,22-,23-,26-,27+,28+/m0/s1
AuxInfo	1/0/N:26,27,25,24,1,2,3,4,11,12,13,14,16,15,10,9,17,5,6,7,18,20,19,8,28,23,21,22,29,30,32,31/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;s6;;s11;;;s14;s13;s10s11;s12;s13;s14;s8s17;s9s15s18s19;s16s18s21;s21;s23;;;s20s26s27;s7s8;d9;s19s20;s28;s1;s2;s3;s4;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s29;s32;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;2.4781,-1.0739,0;1,-1.7321,0;2.5827,-2.0685,0;4.6858,-2.4929,0;3.3917,-.6672,0;5.0608,-1.4103,0;5.5608,-2.2764,0;4.0608,-4.8744,0;7.0608,-4.8744,0;6.5608,-4.0084,0;3.5608,-4.0084,0;4.0608,-1.4103,0;5.0608,-3.1424,0;5.0608,-4.8744,0;6.5608,-5.7405,0;3.5608,-2.2764,0;5.5608,-4.0084,0;4.0608,-3.1424,0;3.1541,-1.3628,0;2.3108,-3.1424,0;5.2721,-7.2902,0;6.0833,-8.4487,0;6.2569,-7.4639,0;1.6691,-2.4752,0;3.6858,-2.4929,0;5.5608,-5.7405,0;7.2417,-7.6375,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;4.9358,-2.0599,0;3.1417,-.2342,0;3.7962,-.3733,0;4.974,-.9179,0;5.5307,-1.2393,0;5.9438,-1.955,0;5.9438,-2.5978,0;4.1476,-5.3669,0;3.591,-5.0455,0;7.4438,-4.5531,0;7.4438,-5.1958,0;6.474,-3.516,0;7.0307,-3.8374,0;3.1778,-4.3298,0;3.1778,-3.687,0;4.3108,-1.8434,0;4.8108,-3.5754,0;5.5608,-4.8744,0;7.0307,-5.9115,0;3.6109,-1.1595,0;2.9507,-.9061,0;2.6973,-1.5662,0;2.3108,-3.6424,0;2.3108,-2.6424,0;1.8108,-3.1424,0;5.1853,-7.7826,0;5.359,-6.7978,0;4.7797,-7.2034,0;5.5909,-8.3619,0;6.5757,-8.5355,0;5.9965,-8.9411,0;1.5652,-2.9643,0;7.4128,-8.1074,0;
Duplicates	ChEBI181376
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181376.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181376.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181376.sdf