CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181111_s0_t0 (96794)

Formula C₂₁H₃₂N₂O

MW 328.5

InChIKey YQBBCVZUMXJSKU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 4.3323

PSA 51.81

MR 98.6182

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.005

PM7_Total_Energy_ev -3679.2654

PM7_Electronic_Energy_ev -34754.55283

PM7_Dipole_Debye 3.0419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev 0.516

PM7_COSMO_Area_square_ang 329.9

PM7_COSMO_Volue_cubic_ang 426.82

PM7_Electron_Affinity_ev -0.516

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 9.558

PM7_Global_Hardness_ev 4.779

PM7_Global_Softness_ev 0.2092487968194183

PM7_Chemical_Potential_ev -4.263

PM7_Electronigativity_ev 4.263

PM7_Back_Donation_Energy_ev -1.19475

PM7_Electrophilicity_ev 1.9013568738229756

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

SMILES c1c2c([nH+][n-]1)CC3CCC4C(C3(C2)C)CCC5(C4CCC5(C)O)C

Canonical_SMILES C[C@]12Cc3c[nH][nH]c3C[C@H]1CC[C@@H]1[C@H]2CC[C@@]2([C@H]1CC[C@@]2(C)O)C

InChI 1/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,23-24H,4-11H2,1-3H3

InChI_3D 1S/C21H33N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22-24H,4-11H2,1-3H3/t14-,15-,16-,17+,19+,20-,21-/m1/s1

AuxInfo 1/0/N:19,20,21,6,7,8,9,10,11,5,4,1,2,12,13,14,15,3,16,17,18,22,23,24/CRV:22-1,23+1/rA:56cCCCCCCCCCCCCCCCCCCCCCN-N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s2;s3;;s6;;;s8;s9;s5s6;s7;s8s13;s9s13;s4s12s14;s10s15;s11s17;s16;s17;s18;s1;d3s22;s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s24;/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;-3.4961,.0034,0;-.0013,-1.0102,0;-2.6185,.5074,0;;-4.3557,-2.5163,0;-2.6169,-1.5092,0;-3.4916,-1.0039,0;-1.7451,-1.0078,0;-4.357,-1.5106,0;-1.7438,.0022,0;-.8741,.5117,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-1.5186,1.2763,0;-7.84,-2.5163,0;-6.9636,-3.0247,0;.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;-3.9883,-.0845,0;-3.6671,.4733,0;.4987,-1.0109,0;-.002,-1.5102,0;-2.9393,.8909,0;-2.2968,.8901,0;.1731,.4691,0;.4922,-.0882,0;-3.923,-2.2657,0;-3.0501,-1.7589,0;-3.0591,-.753,0;-2.1777,-.7572,0;-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;-1.1363,1.5986,0;-1.8408,1.6586,0;-1.9009,.9541,0;-6.9629,-3.5247,0;.0832,2.3203,0;

Duplicates ChEBI181111_s0_t0;ChEBI181111_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181111_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181111_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181111_s0_t0.sdf

Formula	C₂₁H₃₂N₂O
MW	328.5
InChIKey	YQBBCVZUMXJSKU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	4.3323
PSA	51.81
MR	98.6182
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.005
PM7_Total_Energy_ev	-3679.2654
PM7_Electronic_Energy_ev	-34754.55283
PM7_Dipole_Debye	3.0419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	0.516
PM7_COSMO_Area_square_ang	329.9
PM7_COSMO_Volue_cubic_ang	426.82
PM7_Electron_Affinity_ev	-0.516
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	9.558
PM7_Global_Hardness_ev	4.779
PM7_Global_Softness_ev	0.2092487968194183
PM7_Chemical_Potential_ev	-4.263
PM7_Electronigativity_ev	4.263
PM7_Back_Donation_Energy_ev	-1.19475
PM7_Electrophilicity_ev	1.9013568738229756
OPENEYE_Name	(1~{R},2~{S},10~{R},13~{R},14~{S},17~{R},18~{R})-2,17,18-trimethyl-7-azonia-6-azanidapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4,7-dien-17-ol
SMILES	c1c2c([nH+][n-]1)CC3CCC4C(C3(C2)C)CCC5(C4CCC5(C)O)C
Canonical_SMILES	C[C@]12Cc3c[nH][nH]c3C[C@H]1CC[C@@H]1[C@H]2CC[C@@]2([C@H]1CC[C@@]2(C)O)C
InChI	1/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,23-24H,4-11H2,1-3H3
InChI_3D	1S/C21H33N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22-24H,4-11H2,1-3H3/t14-,15-,16-,17+,19+,20-,21-/m1/s1
AuxInfo	1/0/N:19,20,21,6,7,8,9,10,11,5,4,1,2,12,13,14,15,3,16,17,18,22,23,24/CRV:22-1,23+1/rA:56cCCCCCCCCCCCCCCCCCCCCCN-N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s2;s3;;s6;;;s8;s9;s5s6;s7;s8s13;s9s13;s4s12s14;s10s15;s11s17;s16;s17;s18;s1;d3s22;s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s23;s24;/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;-3.4961,.0034,0;-.0013,-1.0102,0;-2.6185,.5074,0;;-4.3557,-2.5163,0;-2.6169,-1.5092,0;-3.4916,-1.0039,0;-1.7451,-1.0078,0;-4.357,-1.5106,0;-1.7438,.0022,0;-.8741,.5117,0;-5.2242,-2.0086,0;-.8765,-.4956,0;-1.5186,1.2763,0;-7.84,-2.5163,0;-6.9636,-3.0247,0;.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;-3.9883,-.0845,0;-3.6671,.4733,0;.4987,-1.0109,0;-.002,-1.5102,0;-2.9393,.8909,0;-2.2968,.8901,0;.1731,.4691,0;.4922,-.0882,0;-3.923,-2.2657,0;-3.0501,-1.7589,0;-3.0591,-.753,0;-2.1777,-.7572,0;-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;-1.1363,1.5986,0;-1.8408,1.6586,0;-1.9009,.9541,0;-6.9629,-3.5247,0;.0832,2.3203,0;
Duplicates	ChEBI181111_s0_t0;ChEBI181111_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181111_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181111_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181111_s0_t0.sdf