CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192683 (106254)

Formula C₂₈H₃₉NO

MW 405.62

InChIKey XOLHQUYGSUGTQA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.44

logP 6.9216

PSA 36.02

MR 128.465

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.55942

PM7_Total_Energy_ev -4447.0957

PM7_Electronic_Energy_ev -45767.42083

PM7_Dipole_Debye 2.039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.076

PM7_LUMO_Energy_ev 0.076

PM7_COSMO_Area_square_ang 419.96

PM7_COSMO_Volue_cubic_ang 540.17

PM7_Electron_Affinity_ev -0.076

PM7_Ionization_Energy_ev 8.076

PM7_Energy_Gap_ev 8.152

PM7_Global_Hardness_ev 4.076

PM7_Global_Softness_ev 0.24533856722276742

PM7_Chemical_Potential_ev -4

PM7_Electronigativity_ev 4

PM7_Back_Donation_Energy_ev -1.019

PM7_Electrophilicity_ev 1.9627085377821394

OPENEYE_Name (1~{S},12~{S},15~{R},16~{S},17~{S},20~{S})-1,16,20-trimethyl-16-(4-methylpent-3-enyl)-3-azapentacyclo[10.8.0.0^{2,10}.0^{4,9}.0^{15,20}]icosa-2(10),4,6,8-tetraen-17-ol

SMILES c1ccc2c(c1)c3c([nH]2)C4(C(C3)CCC5C4(CCC(C5(C)CCC=C(C)C)O)C)C

Canonical_SMILES CC(=CCC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@H]1[C@]2(C)c2[nH]c3c(c2C1)cccc3)C)C

InChI 1/C28H39NO/c1-18(2)9-8-15-26(3)23-13-12-19-17-21-20-10-6-7-11-22(20)29-25(21)28(19,5)27(23,4)16-14-24(26)30/h6-7,9-11,19,23-24,29-30H,8,12-17H2,1-5H3

InChI_3D 1S/C28H39NO/c1-18(2)9-8-15-26(3)23-13-12-19-17-21-20-10-6-7-11-22(20)29-25(21)28(19,5)27(23,4)16-14-24(26)30/h6-7,9-11,19,23-24,29-30H,8,12-17H2,1-5H3/t19-,23-,24-,26-,27-,28+/m0/s1

AuxInfo 1/0/N:22,23,26,25,24,1,2,27,9,3,4,12,13,14,28,15,11,10,16,5,6,7,17,18,8,21,20,19,29,30/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s6;;s12;;s14;s11s12;s13;s14;s8s16;s15s17s19;s17s18;s10;s10;s19;s20;s21;s9;s21s27;s7s8;s18;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;/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;8.3102,-5.01,0;9.295,-5.1837,0;3.3917,-.6672,0;5.0608,-1.4103,0;5.5608,-2.2764,0;4.0608,-4.8744,0;3.5608,-4.0084,0;4.0608,-1.4103,0;5.0608,-3.1424,0;5.0608,-4.8744,0;3.5608,-2.2764,0;4.0608,-3.1424,0;5.5608,-4.0084,0;9.9378,-4.4176,0;9.6371,-6.1234,0;2.973,-3.0854,0;4.5608,-4.0084,0;6.9014,-2.8835,0;7.6674,-5.7761,0;6.9014,-5.1333,0;1.6691,-2.4752,0;4.7569,-6.5979,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;8.1392,-4.5402,0;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;3.1778,-4.3298,0;3.1778,-3.687,0;4.3108,-1.8434,0;4.8108,-2.7094,0;5.5307,-5.0455,0;9.5548,-4.0963,0;10.3209,-4.739,0;10.2592,-4.0346,0;10.1069,-5.9524,0;9.1672,-6.2944,0;9.8081,-6.5932,0;2.5685,-2.7915,0;3.3775,-3.3793,0;2.6791,-3.4899,0;4.9938,-3.7584,0;4.1278,-4.2584,0;4.8108,-4.4414,0;6.58,-2.5005,0;7.2228,-3.2666,0;7.2844,-2.5621,0;8.0505,-6.0975,0;7.3461,-6.1591,0;6.58,-5.5163,0;7.2228,-4.7503,0;1.5652,-2.9643,0;5.14,-6.9193,0;

Duplicates ChEBI192683

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192683.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192683.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192683.sdf

Formula	C₂₈H₃₉NO
MW	405.62
InChIKey	XOLHQUYGSUGTQA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.44
logP	6.9216
PSA	36.02
MR	128.465
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.55942
PM7_Total_Energy_ev	-4447.0957
PM7_Electronic_Energy_ev	-45767.42083
PM7_Dipole_Debye	2.039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.076
PM7_LUMO_Energy_ev	0.076
PM7_COSMO_Area_square_ang	419.96
PM7_COSMO_Volue_cubic_ang	540.17
PM7_Electron_Affinity_ev	-0.076
PM7_Ionization_Energy_ev	8.076
PM7_Energy_Gap_ev	8.152
PM7_Global_Hardness_ev	4.076
PM7_Global_Softness_ev	0.24533856722276742
PM7_Chemical_Potential_ev	-4
PM7_Electronigativity_ev	4
PM7_Back_Donation_Energy_ev	-1.019
PM7_Electrophilicity_ev	1.9627085377821394
OPENEYE_Name	(1~{S},12~{S},15~{R},16~{S},17~{S},20~{S})-1,16,20-trimethyl-16-(4-methylpent-3-enyl)-3-azapentacyclo[10.8.0.0^{2,10}.0^{4,9}.0^{15,20}]icosa-2(10),4,6,8-tetraen-17-ol
SMILES	c1ccc2c(c1)c3c([nH]2)C4(C(C3)CCC5C4(CCC(C5(C)CCC=C(C)C)O)C)C
Canonical_SMILES	CC(=CCC[C@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@H]1[C@]2(C)c2[nH]c3c(c2C1)cccc3)C)C
InChI	1/C28H39NO/c1-18(2)9-8-15-26(3)23-13-12-19-17-21-20-10-6-7-11-22(20)29-25(21)28(19,5)27(23,4)16-14-24(26)30/h6-7,9-11,19,23-24,29-30H,8,12-17H2,1-5H3
InChI_3D	1S/C28H39NO/c1-18(2)9-8-15-26(3)23-13-12-19-17-21-20-10-6-7-11-22(20)29-25(21)28(19,5)27(23,4)16-14-24(26)30/h6-7,9-11,19,23-24,29-30H,8,12-17H2,1-5H3/t19-,23-,24-,26-,27-,28+/m0/s1
AuxInfo	1/0/N:22,23,26,25,24,1,2,27,9,3,4,12,13,14,28,15,11,10,16,5,6,7,17,18,8,21,20,19,29,30/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;s6;;s12;;s14;s11s12;s13;s14;s8s16;s15s17s19;s17s18;s10;s10;s19;s20;s21;s9;s21s27;s7s8;s18;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;/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;8.3102,-5.01,0;9.295,-5.1837,0;3.3917,-.6672,0;5.0608,-1.4103,0;5.5608,-2.2764,0;4.0608,-4.8744,0;3.5608,-4.0084,0;4.0608,-1.4103,0;5.0608,-3.1424,0;5.0608,-4.8744,0;3.5608,-2.2764,0;4.0608,-3.1424,0;5.5608,-4.0084,0;9.9378,-4.4176,0;9.6371,-6.1234,0;2.973,-3.0854,0;4.5608,-4.0084,0;6.9014,-2.8835,0;7.6674,-5.7761,0;6.9014,-5.1333,0;1.6691,-2.4752,0;4.7569,-6.5979,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;8.1392,-4.5402,0;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;3.1778,-4.3298,0;3.1778,-3.687,0;4.3108,-1.8434,0;4.8108,-2.7094,0;5.5307,-5.0455,0;9.5548,-4.0963,0;10.3209,-4.739,0;10.2592,-4.0346,0;10.1069,-5.9524,0;9.1672,-6.2944,0;9.8081,-6.5932,0;2.5685,-2.7915,0;3.3775,-3.3793,0;2.6791,-3.4899,0;4.9938,-3.7584,0;4.1278,-4.2584,0;4.8108,-4.4414,0;6.58,-2.5005,0;7.2228,-3.2666,0;7.2844,-2.5621,0;8.0505,-6.0975,0;7.3461,-6.1591,0;6.58,-5.5163,0;7.2228,-4.7503,0;1.5652,-2.9643,0;5.14,-6.9193,0;
Duplicates	ChEBI192683
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192683.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192683.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192683.sdf