CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6799_p7 (3062)

Formula C₁₅H₂₂NO

MW 232.34

InChIKey YGSVZRIZCHZUHB-DQXLEOAANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 2.6983

PSA 24.67

MR 75.4747

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.18639

PM7_Total_Energy_ev -2615.08161

PM7_Electronic_Energy_ev -20064.83965

PM7_Dipole_Debye 10.66646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.89

PM7_LUMO_Energy_ev -3.63

PM7_COSMO_Area_square_ang 254.23

PM7_COSMO_Volue_cubic_ang 304.09

PM7_Electron_Affinity_ev 3.63

PM7_Ionization_Energy_ev 11.89

PM7_Energy_Gap_ev 8.26

PM7_Global_Hardness_ev 4.13

PM7_Global_Softness_ev 0.24213075060532688

PM7_Chemical_Potential_ev -7.76

PM7_Electronigativity_ev 7.76

PM7_Back_Donation_Energy_ev -1.0325

PM7_Electrophilicity_ev 7.290266343825666

OPENEYE_Name (1~{R},9~{R},10~{S},13~{R})-1,10,13-trimethyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol

SMILES c1cc(cc2c1CC3C(C2(CC[NH+]3C)C)C)O

Canonical_SMILES C[N@H+]1CC[C@@]2([C@H]([C@H]1Cc1c2cc(cc1)O)C)C

InChI 1/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3/p+1/fC15H22NO/h16H/q+1

InChI_3D 1S/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3/p+1/t10-,14+,15+/m0/s1

AuxInfo 1/1/N:13,14,15,1,2,8,9,7,3,10,4,6,5,11,12,16,17/F:m/rA:39cCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;;s7s10;s5s8s10;s10;s12;;s9s11s15;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s16;/rC:.514,.889,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;4.9083,2.0103,0;3.0698,-1.7407,0;3.7781,3.4883,0;4.0723,1.7632,0;.0167,-1.7556,0;.2637,1.3218,0;-.5,-.0004,0;1.797,-1.3209,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;3.2852,3.4042,0;4.271,3.5724,0;3.694,3.9812,0;.2672,-2.1883,0;4.5424,1.9334,0;

Duplicates ChEBI6799_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6799_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6799_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6799_p7.sdf

Formula	C₁₅H₂₂NO
MW	232.34
InChIKey	YGSVZRIZCHZUHB-DQXLEOAANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	2.6983
PSA	24.67
MR	75.4747
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.18639
PM7_Total_Energy_ev	-2615.08161
PM7_Electronic_Energy_ev	-20064.83965
PM7_Dipole_Debye	10.66646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.89
PM7_LUMO_Energy_ev	-3.63
PM7_COSMO_Area_square_ang	254.23
PM7_COSMO_Volue_cubic_ang	304.09
PM7_Electron_Affinity_ev	3.63
PM7_Ionization_Energy_ev	11.89
PM7_Energy_Gap_ev	8.26
PM7_Global_Hardness_ev	4.13
PM7_Global_Softness_ev	0.24213075060532688
PM7_Chemical_Potential_ev	-7.76
PM7_Electronigativity_ev	7.76
PM7_Back_Donation_Energy_ev	-1.0325
PM7_Electrophilicity_ev	7.290266343825666
OPENEYE_Name	(1~{R},9~{R},10~{S},13~{R})-1,10,13-trimethyl-10-azoniatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-ol
SMILES	c1cc(cc2c1CC3C(C2(CC[NH+]3C)C)C)O
Canonical_SMILES	C[N@H+]1CC[C@@]2([C@H]([C@H]1Cc1c2cc(cc1)O)C)C
InChI	1/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3/p+1/fC15H22NO/h16H/q+1
InChI_3D	1S/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3/p+1/t10-,14+,15+/m0/s1
AuxInfo	1/1/N:13,14,15,1,2,8,9,7,3,10,4,6,5,11,12,16,17/F:m/rA:39cCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;s8;;s7s10;s5s8s10;s10;s12;;s9s11s15;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s16;/rC:.514,.889,0;;1.5455,-.8888,0;1.536,.8911,0;2.0517,.0022,0;.5157,-.889,0;2.0411,1.7728,0;4.0723,-.0006,0;4.5856,.8785,0;3.5672,.8861,0;3.0619,1.7728,0;3.0724,.0093,0;4.9083,2.0103,0;3.0698,-1.7407,0;3.7781,3.4883,0;4.0723,1.7632,0;.0167,-1.7556,0;.2637,1.3218,0;-.5,-.0004,0;1.797,-1.3209,0;1.5709,1.9428,0;2.1274,2.2653,0;4.541,-.1747,0;3.9814,-.4923,0;4.9687,1.1998,0;4.9678,.5561,0;3.9517,.5665,0;3.0643,2.2728,0;4.5871,2.3935,0;5.2295,1.6271,0;5.2915,2.3315,0;3.5698,-1.7414,0;2.5698,-1.74,0;3.0691,-2.2407,0;3.2852,3.4042,0;4.271,3.5724,0;3.694,3.9812,0;.2672,-2.1883,0;4.5424,1.9334,0;
Duplicates	ChEBI6799_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6799_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6799_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/ChEBI6799_p7.sdf