CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3242_p0 (1136)

Formula C₂₁H₂₉NO₂

MW 327.47

InChIKey IFKLAQQSCNILHL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.3035

PSA 43.7

MR 100.326

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.16758

PM7_Total_Energy_ev -3747.68732

PM7_Electronic_Energy_ev -33722.63228

PM7_Dipole_Debye 2.03934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.487

PM7_LUMO_Energy_ev 0.157

PM7_COSMO_Area_square_ang 331.61

PM7_COSMO_Volue_cubic_ang 412.73

PM7_Electron_Affinity_ev -0.157

PM7_Ionization_Energy_ev 8.487

PM7_Energy_Gap_ev 8.644

PM7_Global_Hardness_ev 4.322

PM7_Global_Softness_ev 0.23137436372049977

PM7_Chemical_Potential_ev -4.165

PM7_Electronigativity_ev 4.165

PM7_Back_Donation_Energy_ev -1.0805

PM7_Electrophilicity_ev 2.0068515733456733

OPENEYE_Name (1~{S},9~{R},10~{S},17~{S})-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4,10-diol

SMILES c1cc(cc2c1CC3C4(C2(CCCC4)CCN3CC5CCC5)O)O

Canonical_SMILES Oc1ccc2c(c1)[C@]13CCCC[C@]3([C@@H](C2)N(CC1)CC1CCC1)O

InChI 1/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2

InChI_3D 1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1

AuxInfo 1/0/N:8,9,10,11,12,1,2,13,14,15,16,7,3,21,17,4,6,5,18,19,20,22,23,24/E:(4,5)/rA:53cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;;s10;s10;s8;s9;;s15;s11s12;s7;s5s13s15;s14s18s19;s17;s16s18s21;s6;s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s23;s24;/rC:.5188,.8993,0;;1.5633,-.8971,0;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;2.0743,1.7953,0;4.5147,-.3846,0;5.033,.5095,0;.1939,6.219,0;.4366,5.2489,0;1.164,6.4617,0;3.4818,-.38,0;4.5186,1.4084,0;2.0743,1.033,0;1.5521,1.931,0;1.4067,5.4916,0;2.9436,2.2895,0;2.9694,.5112,0;3.4878,1.4053,0;1.8315,3.794,0;2.0743,2.8239,0;.024,-1.7654,0;3.9883,.5396,0;.2681,1.3319,0;-.5,-.0008,0;1.8152,-1.329,0;1.5824,1.8851,0;1.9906,2.2882,0;4.9841,-.5569,0;4.4261,-.8767,0;5.417,.8297,0;5.4152,.1872,0;.0725,6.704,0;-.2912,6.0976,0;-.0484,5.1275,0;.558,4.7638,0;1.649,6.5831,0;1.0426,6.9468,0;3.5669,-.8727,0;3.0115,-.5497,0;4.4314,1.9007,0;4.9887,1.5787,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;1.8918,5.613,0;3.2971,2.6431,0;1.3465,3.6726,0;2.3166,3.9154,0;.2749,-2.1979,0;4.4883,.5399,0;

Duplicates ChEBI3242_p0;ChEBI3243_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3242_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3242_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3242_p0.sdf

Formula	C₂₁H₂₉NO₂
MW	327.47
InChIKey	IFKLAQQSCNILHL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.3035
PSA	43.7
MR	100.326
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.16758
PM7_Total_Energy_ev	-3747.68732
PM7_Electronic_Energy_ev	-33722.63228
PM7_Dipole_Debye	2.03934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.487
PM7_LUMO_Energy_ev	0.157
PM7_COSMO_Area_square_ang	331.61
PM7_COSMO_Volue_cubic_ang	412.73
PM7_Electron_Affinity_ev	-0.157
PM7_Ionization_Energy_ev	8.487
PM7_Energy_Gap_ev	8.644
PM7_Global_Hardness_ev	4.322
PM7_Global_Softness_ev	0.23137436372049977
PM7_Chemical_Potential_ev	-4.165
PM7_Electronigativity_ev	4.165
PM7_Back_Donation_Energy_ev	-1.0805
PM7_Electrophilicity_ev	2.0068515733456733
OPENEYE_Name	(1~{S},9~{R},10~{S},17~{S})-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4,10-diol
SMILES	c1cc(cc2c1CC3C4(C2(CCCC4)CCN3CC5CCC5)O)O
Canonical_SMILES	Oc1ccc2c(c1)[C@]13CCCC[C@]3([C@@H](C2)N(CC1)CC1CCC1)O
InChI	1/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2
InChI_3D	1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1
AuxInfo	1/0/N:8,9,10,11,12,1,2,13,14,15,16,7,3,21,17,4,6,5,18,19,20,22,23,24/E:(4,5)/rA:53cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;;s10;s10;s8;s9;;s15;s11s12;s7;s5s13s15;s14s18s19;s17;s16s18s21;s6;s20;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s21;s21;s23;s24;/rC:.5188,.8993,0;;1.5633,-.8971,0;1.5521,.9024,0;2.0744,.0043,0;.5222,-.8983,0;2.0743,1.7953,0;4.5147,-.3846,0;5.033,.5095,0;.1939,6.219,0;.4366,5.2489,0;1.164,6.4617,0;3.4818,-.38,0;4.5186,1.4084,0;2.0743,1.033,0;1.5521,1.931,0;1.4067,5.4916,0;2.9436,2.2895,0;2.9694,.5112,0;3.4878,1.4053,0;1.8315,3.794,0;2.0743,2.8239,0;.024,-1.7654,0;3.9883,.5396,0;.2681,1.3319,0;-.5,-.0008,0;1.8152,-1.329,0;1.5824,1.8851,0;1.9906,2.2882,0;4.9841,-.5569,0;4.4261,-.8767,0;5.417,.8297,0;5.4152,.1872,0;.0725,6.704,0;-.2912,6.0976,0;-.0484,5.1275,0;.558,4.7638,0;1.649,6.5831,0;1.0426,6.9468,0;3.5669,-.8727,0;3.0115,-.5497,0;4.4314,1.9007,0;4.9887,1.5787,0;1.9866,.5407,0;1.582,.9458,0;1.1691,1.6095,0;1.1699,2.2534,0;1.8918,5.613,0;3.2971,2.6431,0;1.3465,3.6726,0;2.3166,3.9154,0;.2749,-2.1979,0;4.4883,.5399,0;
Duplicates	ChEBI3242_p0;ChEBI3243_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3242_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3242_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3242_p0.sdf