CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183421 (98234)

Formula C₂₀H₂₉NO₂

MW 315.45

InChIKey YYWMPTGXJBPRND-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 3.9929

PSA 46.26

MR 90.7258

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.94959

PM7_Total_Energy_ev -3624.38119

PM7_Electronic_Energy_ev -31687.92764

PM7_Dipole_Debye 3.5015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.849

PM7_LUMO_Energy_ev 0.112

PM7_COSMO_Area_square_ang 319.75

PM7_COSMO_Volue_cubic_ang 402.8

PM7_Electron_Affinity_ev -0.112

PM7_Ionization_Energy_ev 9.849

PM7_Energy_Gap_ev 9.961

PM7_Global_Hardness_ev 4.9805

PM7_Global_Softness_ev 0.20078305391024998

PM7_Chemical_Potential_ev -4.8685

PM7_Electronigativity_ev 4.8685

PM7_Back_Donation_Energy_ev -1.245125

PM7_Electrophilicity_ev 2.3795093113141252

OPENEYE_Name (1~{S},2~{S},10~{S},13~{R},14~{S},17~{S},18~{S})-2,18-dimethyl-6-oxa-7-azapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4,7-dien-17-ol

SMILES c1c2c(no1)CC3CCC4C5CCC(C5(CCC4C3(C2)C)C)O

Canonical_SMILES O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)Cc1conc1C2

InChI 1/C20H29NO2/c1-19-8-7-16-14(15(19)5-6-18(19)22)4-3-13-9-17-12(11-23-21-17)10-20(13,16)2/h11,13-16,18,22H,3-10H2,1-2H3

InChI_3D 1S/C20H29NO2/c1-19-8-7-16-14(15(19)5-6-18(19)22)4-3-13-9-17-12(11-23-21-17)10-20(13,16)2/h11,13-16,18,22H,3-10H2,1-2H3/t13-,14-,15-,16-,18-,19-,20-/m0/s1

AuxInfo 1/0/N:20,19,6,7,8,10,9,11,5,4,1,2,12,13,14,15,3,16,18,17,21,23,22/rA:52cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s2;s3;;s6;;;s8;s9;s5s6;s7;s8s13;s9s13;s10;s4s12s15;s11s14s16;s17;s18;d3;s1s21;s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s23;/rC:-7.84,-1.5052,0;-6.0928,-1.5052,0;-6.0928,-2.5163,0;-5.2249,-1.0027,0;-5.2249,-3.0139,0;-3.489,-3.0152,0;-2.618,-2.5139,0;-.0013,-1.0102,0;-3.4961,.0034,0;;-2.6185,.5074,0;-4.3557,-2.5163,0;-2.6169,-1.5092,0;-1.7451,-1.0078,0;-3.4916,-1.0039,0;-.8741,.5117,0;-4.357,-1.5106,0;-1.7438,.0022,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-6.9636,-3.0247,0;-7.84,-2.5163,0;.2533,1.8501,0;-8.1936,-1.1516,0;-5.5459,-.6193,0;-4.9022,-.6208,0;-4.9041,-3.3974,0;-5.546,-3.3972,0;-3.1678,-3.3984,0;-3.8102,-3.3984,0;-2.1255,-2.4277,0;-2.4476,-2.984,0;.4987,-1.0109,0;-.002,-1.5102,0;-3.9883,-.0845,0;-3.6671,.4733,0;.1731,.4691,0;.4922,-.0882,0;-2.9393,.8909,0;-2.2968,.8901,0;-3.923,-2.2657,0;-3.0501,-1.7589,0;-2.1777,-.7572,0;-3.0591,-.753,0;-1.1963,.894,0;-4.9752,-2.4422,0;-5.4732,-1.575,0;-5.6578,-2.2576,0;-.6276,-.062,0;-.4429,-.7445,0;-1.1254,-.9293,0;.0832,2.3203,0;

Duplicates ChEBI183421

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183421.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183421.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183421.sdf

Formula	C₂₀H₂₉NO₂
MW	315.45
InChIKey	YYWMPTGXJBPRND-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	3.9929
PSA	46.26
MR	90.7258
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.94959
PM7_Total_Energy_ev	-3624.38119
PM7_Electronic_Energy_ev	-31687.92764
PM7_Dipole_Debye	3.5015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.849
PM7_LUMO_Energy_ev	0.112
PM7_COSMO_Area_square_ang	319.75
PM7_COSMO_Volue_cubic_ang	402.8
PM7_Electron_Affinity_ev	-0.112
PM7_Ionization_Energy_ev	9.849
PM7_Energy_Gap_ev	9.961
PM7_Global_Hardness_ev	4.9805
PM7_Global_Softness_ev	0.20078305391024998
PM7_Chemical_Potential_ev	-4.8685
PM7_Electronigativity_ev	4.8685
PM7_Back_Donation_Energy_ev	-1.245125
PM7_Electrophilicity_ev	2.3795093113141252
OPENEYE_Name	(1~{S},2~{S},10~{S},13~{R},14~{S},17~{S},18~{S})-2,18-dimethyl-6-oxa-7-azapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4,7-dien-17-ol
SMILES	c1c2c(no1)CC3CCC4C5CCC(C5(CCC4C3(C2)C)C)O
Canonical_SMILES	O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)Cc1conc1C2
InChI	1/C20H29NO2/c1-19-8-7-16-14(15(19)5-6-18(19)22)4-3-13-9-17-12(11-23-21-17)10-20(13,16)2/h11,13-16,18,22H,3-10H2,1-2H3
InChI_3D	1S/C20H29NO2/c1-19-8-7-16-14(15(19)5-6-18(19)22)4-3-13-9-17-12(11-23-21-17)10-20(13,16)2/h11,13-16,18,22H,3-10H2,1-2H3/t13-,14-,15-,16-,18-,19-,20-/m0/s1
AuxInfo	1/0/N:20,19,6,7,8,10,9,11,5,4,1,2,12,13,14,15,3,16,18,17,21,23,22/rA:52cCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s2;s3;;s6;;;s8;s9;s5s6;s7;s8s13;s9s13;s10;s4s12s15;s11s14s16;s17;s18;d3;s1s21;s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s23;/rC:-7.84,-1.5052,0;-6.0928,-1.5052,0;-6.0928,-2.5163,0;-5.2249,-1.0027,0;-5.2249,-3.0139,0;-3.489,-3.0152,0;-2.618,-2.5139,0;-.0013,-1.0102,0;-3.4961,.0034,0;;-2.6185,.5074,0;-4.3557,-2.5163,0;-2.6169,-1.5092,0;-1.7451,-1.0078,0;-3.4916,-1.0039,0;-.8741,.5117,0;-4.357,-1.5106,0;-1.7438,.0022,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-6.9636,-3.0247,0;-7.84,-2.5163,0;.2533,1.8501,0;-8.1936,-1.1516,0;-5.5459,-.6193,0;-4.9022,-.6208,0;-4.9041,-3.3974,0;-5.546,-3.3972,0;-3.1678,-3.3984,0;-3.8102,-3.3984,0;-2.1255,-2.4277,0;-2.4476,-2.984,0;.4987,-1.0109,0;-.002,-1.5102,0;-3.9883,-.0845,0;-3.6671,.4733,0;.1731,.4691,0;.4922,-.0882,0;-2.9393,.8909,0;-2.2968,.8901,0;-3.923,-2.2657,0;-3.0501,-1.7589,0;-2.1777,-.7572,0;-3.0591,-.753,0;-1.1963,.894,0;-4.9752,-2.4422,0;-5.4732,-1.575,0;-5.6578,-2.2576,0;-.6276,-.062,0;-.4429,-.7445,0;-1.1254,-.9293,0;.0832,2.3203,0;
Duplicates	ChEBI183421
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183421.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183421.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183421.sdf