CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4650_p0 (1860)

Formula C₂₆H₃₅NO₄

MW 425.57

InChIKey OIJXLIIMXHRJJH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 7

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.3255

PSA 62.16

MR 122.681

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.20468

PM7_Total_Energy_ev -5032.02791

PM7_Electronic_Energy_ev -52351.86808

PM7_Dipole_Debye 2.5007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.387

PM7_LUMO_Energy_ev 0.203

PM7_COSMO_Area_square_ang 394.47

PM7_COSMO_Volue_cubic_ang 522.4

PM7_Electron_Affinity_ev -0.203

PM7_Ionization_Energy_ev 8.387

PM7_Energy_Gap_ev 8.59

PM7_Global_Hardness_ev 4.295

PM7_Global_Softness_ev 0.23282887077997672

PM7_Chemical_Potential_ev -4.092

PM7_Electronigativity_ev 4.092

PM7_Back_Donation_Energy_ev -1.07375

PM7_Electrophilicity_ev 1.949297322467986

OPENEYE_Name (1~{S},2~{S},5~{R},6~{R},14~{R},15~{R},16~{R})-5-(cyclopropylmethyl)-16-(1-hydroxy-1-methyl-ethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11-trien-11-ol

SMILES c1cc(c2c3c1CC4C56C3(CCN4CC7CC7)C(O2)C(CC5)(C(C6)C(C)(C)O)OC)O

Canonical_SMILES CO[C@]12CC[C@]3(C[C@@H]1C(O)(C)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O

InChI 1/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3

InChI_3D 1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1

AuxInfo 1/0/N:22,23,24,8,9,1,2,10,11,12,14,7,13,25,15,3,6,16,17,4,5,18,26,20,19,21,27,29,30,31,28/E:(1,2)(4,5)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;s10;;;s12;s8s9;s13;s7;;s4s12s18;s10s13s17s19;s11s16s18;;;;s15;s16s22s23;s14s17s25;s5s18;s6;s26;s21s24;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;/rC:-1.044,4.8054,0;-1.0792,5.8048,0;-1.8918,4.2752,0;-2.775,4.7444,0;-2.8102,5.7437,0;-1.9624,6.274,0;-2.4826,2.8264,0;;1,0,0;-5.079,3.3352,0;-5.695,4.1229,0;-2.775,4.7444,0;-5.079,3.3352,0;-2.0087,4.1019,0;.5,.8682,0;-5.695,4.1229,0;-3.4728,2.6869,0;-4.3305,5.1898,0;-3.7145,4.402,0;-4.0888,3.4747,0;-5.3207,5.0503,0;-7.6089,3.4909,0;-7.5343,2.0786,0;-6.5526,6.6258,0;-.841,1.9926,0;-6.8655,2.822,0;-2.182,3.117,0;-3.7716,6.019,0;-1.9976,7.2733,0;-6.1221,2.1532,0;-5.9366,5.8381,0;-.6024,4.5709,0;-.6553,6.0699,0;-1.9935,2.7227,0;-2.4999,2.3267,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-4.9243,2.8597,0;-5.5204,3.1003,0;-6.0294,3.7513,0;-6.1191,4.3878,0;-3.0251,5.1773,0;-2.392,5.0659,0;-4.9243,2.8597,0;-5.5204,3.1003,0;-1.7588,4.535,0;-1.5388,3.931,0;.8831,1.1895,0;-6.1191,4.3878,0;-3.66,2.2232,0;-4.5956,5.6137,0;-7.2744,3.8626,0;-7.9433,3.1192,0;-7.9805,3.8253,0;-7.906,2.4131,0;-7.1626,1.7442,0;-7.8688,1.7069,0;-6.9465,6.3179,0;-6.8606,7.0197,0;-6.1587,6.9338,0;-1.1622,1.6095,0;-.5197,2.3757,0;-2.4392,7.5079,0;-6.2259,1.664,0;

Duplicates ChEBI4650_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4650_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4650_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4650_p0.sdf

Formula	C₂₆H₃₅NO₄
MW	425.57
InChIKey	OIJXLIIMXHRJJH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	7
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.3255
PSA	62.16
MR	122.681
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.20468
PM7_Total_Energy_ev	-5032.02791
PM7_Electronic_Energy_ev	-52351.86808
PM7_Dipole_Debye	2.5007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.387
PM7_LUMO_Energy_ev	0.203
PM7_COSMO_Area_square_ang	394.47
PM7_COSMO_Volue_cubic_ang	522.4
PM7_Electron_Affinity_ev	-0.203
PM7_Ionization_Energy_ev	8.387
PM7_Energy_Gap_ev	8.59
PM7_Global_Hardness_ev	4.295
PM7_Global_Softness_ev	0.23282887077997672
PM7_Chemical_Potential_ev	-4.092
PM7_Electronigativity_ev	4.092
PM7_Back_Donation_Energy_ev	-1.07375
PM7_Electrophilicity_ev	1.949297322467986
OPENEYE_Name	(1~{S},2~{S},5~{R},6~{R},14~{R},15~{R},16~{R})-5-(cyclopropylmethyl)-16-(1-hydroxy-1-methyl-ethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{2,14}.0^{12,20}]icosa-8(20),9,11-trien-11-ol
SMILES	c1cc(c2c3c1CC4C56C3(CCN4CC7CC7)C(O2)C(CC5)(C(C6)C(C)(C)O)OC)O
Canonical_SMILES	CO[C@]12CC[C@]3(C[C@@H]1C(O)(C)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O
InChI	1/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3
InChI_3D	1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1
AuxInfo	1/0/N:22,23,24,8,9,1,2,10,11,12,14,7,13,25,15,3,6,16,17,4,5,18,26,20,19,21,27,29,30,31,28/E:(1,2)(4,5)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s4;s2d5;s3;;s8;;s10;;;s12;s8s9;s13;s7;;s4s12s18;s10s13s17s19;s11s16s18;;;;s15;s16s22s23;s14s17s25;s5s18;s6;s26;s21s24;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s29;s30;/rC:-1.044,4.8054,0;-1.0792,5.8048,0;-1.8918,4.2752,0;-2.775,4.7444,0;-2.8102,5.7437,0;-1.9624,6.274,0;-2.4826,2.8264,0;;1,0,0;-5.079,3.3352,0;-5.695,4.1229,0;-2.775,4.7444,0;-5.079,3.3352,0;-2.0087,4.1019,0;.5,.8682,0;-5.695,4.1229,0;-3.4728,2.6869,0;-4.3305,5.1898,0;-3.7145,4.402,0;-4.0888,3.4747,0;-5.3207,5.0503,0;-7.6089,3.4909,0;-7.5343,2.0786,0;-6.5526,6.6258,0;-.841,1.9926,0;-6.8655,2.822,0;-2.182,3.117,0;-3.7716,6.019,0;-1.9976,7.2733,0;-6.1221,2.1532,0;-5.9366,5.8381,0;-.6024,4.5709,0;-.6553,6.0699,0;-1.9935,2.7227,0;-2.4999,2.3267,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;-4.9243,2.8597,0;-5.5204,3.1003,0;-6.0294,3.7513,0;-6.1191,4.3878,0;-3.0251,5.1773,0;-2.392,5.0659,0;-4.9243,2.8597,0;-5.5204,3.1003,0;-1.7588,4.535,0;-1.5388,3.931,0;.8831,1.1895,0;-6.1191,4.3878,0;-3.66,2.2232,0;-4.5956,5.6137,0;-7.2744,3.8626,0;-7.9433,3.1192,0;-7.9805,3.8253,0;-7.906,2.4131,0;-7.1626,1.7442,0;-7.8688,1.7069,0;-6.9465,6.3179,0;-6.8606,7.0197,0;-6.1587,6.9338,0;-1.1622,1.6095,0;-.5197,2.3757,0;-2.4392,7.5079,0;-6.2259,1.664,0;
Duplicates	ChEBI4650_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4650_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4650_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4650_p0.sdf