CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5886_p0 (2554)

Formula C₂₇H₄₃NO₃

MW 429.64

InChIKey IQDIERHFZVCNRZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 12

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.8242

PSA 60.77

MR 128.332

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.35584

PM7_Total_Energy_ev -4971.03457

PM7_Electronic_Energy_ev -51641.68794

PM7_Dipole_Debye 5.71774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.404

PM7_LUMO_Energy_ev 0.877

PM7_COSMO_Area_square_ang 426.64

PM7_COSMO_Volue_cubic_ang 554.92

PM7_Electron_Affinity_ev -0.877

PM7_Ionization_Energy_ev 8.404

PM7_Energy_Gap_ev 9.281

PM7_Global_Hardness_ev 4.6405

PM7_Global_Softness_ev 0.21549402004094387

PM7_Chemical_Potential_ev -3.7635

PM7_Electronigativity_ev 3.7635

PM7_Back_Donation_Energy_ev -1.160125

PM7_Electrophilicity_ev 1.5261213500700355

OPENEYE_Name (1~{R},2~{S},4~{R},6~{S},9~{S},10~{S},11~{S},14~{S},15~{S},18~{S},20~{S},23~{R},24~{S})-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]pentacosan-17-one

SMILES C1(=O)CC2C3CCC4C(C3CC2C5(C1CC(CC5)O)C)CN6CC(CCC6C4(C)O)C

Canonical_SMILES O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)C

InChI 1/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3

InChI_3D 1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,25-,26+,27-/m0/s1

AuxInfo 1/0/N:25,26,27,5,3,4,6,7,8,9,10,2,12,11,20,22,15,17,14,19,16,18,13,1,21,23,24,28,30,29,31/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;;s7;;;;;s1s9;s2;s3s14;s4;s10s15;s10s14;s11s16s17;s5s12;s6;s7s9;s8s13s18;s16s21;s20;s23;s24;s11s12s21;d1;s22;s24;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s31;/rC:;-.5,.866,0;-1.2226,3.0898,0;-1.3271,4.0844,0;.8909,7.8368,0;.0819,7.249,0;3,0,0;2.5,.866,0;1.5,-.866,0;1.309,2.6831,0;1.2045,4.8532,0;1.909,6.4355,0;1,0,0;0,1.7321,0;-.309,2.6831,0;-.5181,4.6722,0;.5,3.2709,0;1,1.732,0;.3955,4.2654,0;1.8045,7.43,0;.1864,6.2545,0;2.5,-.866,0;1.5,.866,0;-.6226,5.6667,0;3.5502,7.308,0;.5,.866,0;-2.3048,5.1843,0;1.1,5.8477,0;-.5,-.866,0;4.1445,-1.4646,0;-1.3897,7.2396,0;-.883,.5446,0;-.883,1.1874,0;-1.3435,2.6047,0;-1.7213,3.1247,0;-1.8077,3.9465,0;-1.5463,4.5338,0;.5312,8.1841,0;1.1705,8.2513,0;-.3987,7.1112,0;-.1373,7.6984,0;3.383,.3214,0;3.383,-.3214,0;2.4132,1.3584,0;2.9698,1.037,0;1.5868,-1.3584,0;1.0301,-1.037,0;1.559,3.1161,0;1.7658,2.4797,0;1.6851,4.991,0;1.4237,4.4038,0;2.3896,6.5733,0;2.1282,5.9861,0;1.5,0,0;.2939,2.1366,0;-.6806,2.3485,0;-.1136,4.966,0;.0432,3.4743,0;1.4973,1.7843,0;.8522,4.062,0;1.9254,7.9152,0;.5909,6.5483,0;2.4132,-1.3584,0;3.5851,7.8067,0;3.5153,6.8092,0;4.049,7.2731,0;.5,.366,0;.5,1.366,0;0,.866,0;-2.167,4.7037,0;-2.4426,5.6649,0;-2.7854,5.0465,0;4.2313,-1.957,0;-1.8885,7.2744,0;

Duplicates ChEBI5886_p0;ChEBI184104_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5886_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5886_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5886_p0.sdf

Formula	C₂₇H₄₃NO₃
MW	429.64
InChIKey	IQDIERHFZVCNRZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	12
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.8242
PSA	60.77
MR	128.332
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.35584
PM7_Total_Energy_ev	-4971.03457
PM7_Electronic_Energy_ev	-51641.68794
PM7_Dipole_Debye	5.71774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.404
PM7_LUMO_Energy_ev	0.877
PM7_COSMO_Area_square_ang	426.64
PM7_COSMO_Volue_cubic_ang	554.92
PM7_Electron_Affinity_ev	-0.877
PM7_Ionization_Energy_ev	8.404
PM7_Energy_Gap_ev	9.281
PM7_Global_Hardness_ev	4.6405
PM7_Global_Softness_ev	0.21549402004094387
PM7_Chemical_Potential_ev	-3.7635
PM7_Electronigativity_ev	3.7635
PM7_Back_Donation_Energy_ev	-1.160125
PM7_Electrophilicity_ev	1.5261213500700355
OPENEYE_Name	(1~{R},2~{S},4~{R},6~{S},9~{S},10~{S},11~{S},14~{S},15~{S},18~{S},20~{S},23~{R},24~{S})-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]pentacosan-17-one
SMILES	C1(=O)CC2C3CCC4C(C3CC2C5(C1CC(CC5)O)C)CN6CC(CCC6C4(C)O)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)C
InChI	1/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3
InChI_3D	1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,25-,26+,27-/m0/s1
AuxInfo	1/0/N:25,26,27,5,3,4,6,7,8,9,10,2,12,11,20,22,15,17,14,19,16,18,13,1,21,23,24,28,30,29,31/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;;s7;;;;;s1s9;s2;s3s14;s4;s10s15;s10s14;s11s16s17;s5s12;s6;s7s9;s8s13s18;s16s21;s20;s23;s24;s11s12s21;d1;s22;s24;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s30;s31;/rC:;-.5,.866,0;-1.2226,3.0898,0;-1.3271,4.0844,0;.8909,7.8368,0;.0819,7.249,0;3,0,0;2.5,.866,0;1.5,-.866,0;1.309,2.6831,0;1.2045,4.8532,0;1.909,6.4355,0;1,0,0;0,1.7321,0;-.309,2.6831,0;-.5181,4.6722,0;.5,3.2709,0;1,1.732,0;.3955,4.2654,0;1.8045,7.43,0;.1864,6.2545,0;2.5,-.866,0;1.5,.866,0;-.6226,5.6667,0;3.5502,7.308,0;.5,.866,0;-2.3048,5.1843,0;1.1,5.8477,0;-.5,-.866,0;4.1445,-1.4646,0;-1.3897,7.2396,0;-.883,.5446,0;-.883,1.1874,0;-1.3435,2.6047,0;-1.7213,3.1247,0;-1.8077,3.9465,0;-1.5463,4.5338,0;.5312,8.1841,0;1.1705,8.2513,0;-.3987,7.1112,0;-.1373,7.6984,0;3.383,.3214,0;3.383,-.3214,0;2.4132,1.3584,0;2.9698,1.037,0;1.5868,-1.3584,0;1.0301,-1.037,0;1.559,3.1161,0;1.7658,2.4797,0;1.6851,4.991,0;1.4237,4.4038,0;2.3896,6.5733,0;2.1282,5.9861,0;1.5,0,0;.2939,2.1366,0;-.6806,2.3485,0;-.1136,4.966,0;.0432,3.4743,0;1.4973,1.7843,0;.8522,4.062,0;1.9254,7.9152,0;.5909,6.5483,0;2.4132,-1.3584,0;3.5851,7.8067,0;3.5153,6.8092,0;4.049,7.2731,0;.5,.366,0;.5,1.366,0;0,.866,0;-2.167,4.7037,0;-2.4426,5.6649,0;-2.7854,5.0465,0;4.2313,-1.957,0;-1.8885,7.2744,0;
Duplicates	ChEBI5886_p0;ChEBI184104_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5886_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5886_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5886_p0.sdf