CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181940 (97279)

Formula C₂₇H₃₅NO₄

MW 437.58

InChIKey KIGDQFBCIVWTLT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 3.7485

PSA 85.71

MR 125.289

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.01594

PM7_Total_Energy_ev -5155.73056

PM7_Electronic_Energy_ev -51450.04146

PM7_Dipole_Debye 5.8708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.011

PM7_LUMO_Energy_ev 0.139

PM7_COSMO_Area_square_ang 415.25

PM7_COSMO_Volue_cubic_ang 534.89

PM7_Electron_Affinity_ev -0.139

PM7_Ionization_Energy_ev 8.011

PM7_Energy_Gap_ev 8.15

PM7_Global_Hardness_ev 4.075

PM7_Global_Softness_ev 0.24539877300613497

PM7_Chemical_Potential_ev -3.936

PM7_Electronigativity_ev 3.936

PM7_Back_Donation_Energy_ev -1.01875

PM7_Electrophilicity_ev 1.9008706748466258

OPENEYE_Name (1~{S},2~{R},5~{S},7~{S},8~{R},11~{S},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-9,16(24),17,19,21-pentaene-8,11-diol

SMILES c1ccc2c(c1)c3c([nH]2)C4(C(C3)CCC5(C4(CCC6C5=CC(C(O6)C(C)(C)O)O)C)O)C

Canonical_SMILES O[C@@H]1C=C2[C@@H](O[C@@H]1C(O)(C)C)CC[C@]1([C@@]2(O)CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cccc3)C

InChI 1/C27H35NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,20-21,23,28-31H,9-13H2,1-4H3

InChI_3D 1S/C27H35NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,20-21,23,28-31H,9-13H2,1-4H3/t15-,20+,21-,23-,25+,26+,27+/m0/s1

AuxInfo 1/0/N:25,26,24,23,1,2,3,4,13,12,15,14,11,9,18,5,6,10,7,16,17,8,19,27,22,20,21,28,30,32,31,29/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s6;;;s13;s12;s9;s10s12;s11s13;s16;s8s18;s10s14;s15s20s21;s20;s22;;;s19s25s26;s7s8;s17s19;s16;s21;s27;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s30;s31;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;6.5608,-4.0084,0;5.5608,-4.0084,0;3.3917,-.6672,0;4.0608,-4.8744,0;5.0608,-1.4103,0;5.5608,-2.2764,0;3.5608,-4.0084,0;7.0608,-4.8744,0;5.0608,-4.8744,0;4.0608,-1.4103,0;6.5608,-5.7405,0;3.5608,-2.2764,0;5.0608,-3.1424,0;4.0608,-3.1424,0;4.5608,-2.2764,0;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;5.5608,-5.7405,0;7.8269,-4.2317,0;4.5608,-4.0084,0;7.2417,-7.6375,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;6.8108,-3.5754,0;3.1417,-.2342,0;3.7962,-.3733,0;4.1476,-5.3669,0;3.591,-5.0455,0;4.974,-.9179,0;5.5307,-1.2393,0;5.9438,-1.955,0;5.9438,-2.5978,0;3.1778,-4.3298,0;3.1778,-3.687,0;7.4438,-5.1958,0;5.5608,-4.8744,0;3.5636,-1.4626,0;7.0307,-5.9115,0;4.5608,-2.7764,0;4.5608,-1.7764,0;5.0608,-2.2764,0;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;6.5757,-8.5355,0;5.5909,-8.3619,0;5.9965,-8.9411,0;1.5652,-2.9643,0;8.2967,-4.4027,0;4.8108,-4.4414,0;7.5631,-7.2545,0;

Duplicates ChEBI181940

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181940.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181940.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181940.sdf

Formula	C₂₇H₃₅NO₄
MW	437.58
InChIKey	KIGDQFBCIVWTLT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	3.7485
PSA	85.71
MR	125.289
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.01594
PM7_Total_Energy_ev	-5155.73056
PM7_Electronic_Energy_ev	-51450.04146
PM7_Dipole_Debye	5.8708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.011
PM7_LUMO_Energy_ev	0.139
PM7_COSMO_Area_square_ang	415.25
PM7_COSMO_Volue_cubic_ang	534.89
PM7_Electron_Affinity_ev	-0.139
PM7_Ionization_Energy_ev	8.011
PM7_Energy_Gap_ev	8.15
PM7_Global_Hardness_ev	4.075
PM7_Global_Softness_ev	0.24539877300613497
PM7_Chemical_Potential_ev	-3.936
PM7_Electronigativity_ev	3.936
PM7_Back_Donation_Energy_ev	-1.01875
PM7_Electrophilicity_ev	1.9008706748466258
OPENEYE_Name	(1~{S},2~{R},5~{S},7~{S},8~{R},11~{S},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-9,16(24),17,19,21-pentaene-8,11-diol
SMILES	c1ccc2c(c1)c3c([nH]2)C4(C(C3)CCC5(C4(CCC6C5=CC(C(O6)C(C)(C)O)O)C)O)C
Canonical_SMILES	O[C@@H]1C=C2[C@@H](O[C@@H]1C(O)(C)C)CC[C@]1([C@@]2(O)CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cccc3)C
InChI	1/C27H35NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,20-21,23,28-31H,9-13H2,1-4H3
InChI_3D	1S/C27H35NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,20-21,23,28-31H,9-13H2,1-4H3/t15-,20+,21-,23-,25+,26+,27+/m0/s1
AuxInfo	1/0/N:25,26,24,23,1,2,3,4,13,12,15,14,11,9,18,5,6,10,7,16,17,8,19,27,22,20,21,28,30,32,31,29/E:(1,2)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s6;;;s13;s12;s9;s10s12;s11s13;s16;s8s18;s10s14;s15s20s21;s20;s22;;;s19s25s26;s7s8;s17s19;s16;s21;s27;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s28;s30;s31;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;6.5608,-4.0084,0;5.5608,-4.0084,0;3.3917,-.6672,0;4.0608,-4.8744,0;5.0608,-1.4103,0;5.5608,-2.2764,0;3.5608,-4.0084,0;7.0608,-4.8744,0;5.0608,-4.8744,0;4.0608,-1.4103,0;6.5608,-5.7405,0;3.5608,-2.2764,0;5.0608,-3.1424,0;4.0608,-3.1424,0;4.5608,-2.2764,0;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;5.5608,-5.7405,0;7.8269,-4.2317,0;4.5608,-4.0084,0;7.2417,-7.6375,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;6.8108,-3.5754,0;3.1417,-.2342,0;3.7962,-.3733,0;4.1476,-5.3669,0;3.591,-5.0455,0;4.974,-.9179,0;5.5307,-1.2393,0;5.9438,-1.955,0;5.9438,-2.5978,0;3.1778,-4.3298,0;3.1778,-3.687,0;7.4438,-5.1958,0;5.5608,-4.8744,0;3.5636,-1.4626,0;7.0307,-5.9115,0;4.5608,-2.7764,0;4.5608,-1.7764,0;5.0608,-2.2764,0;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;6.5757,-8.5355,0;5.5909,-8.3619,0;5.9965,-8.9411,0;1.5652,-2.9643,0;8.2967,-4.4027,0;4.8108,-4.4414,0;7.5631,-7.2545,0;
Duplicates	ChEBI181940
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181940.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181940.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181940.sdf