CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31553_m2_p7 (9548)

Formula C₁₅H₂₂NO

MW 232.34

InChIKey ZOWQTJXNFTWSCS-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 2

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 2.3

logP 2.6999

PSA 24.67

MR 75.4747

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.16044

PM7_Total_Energy_ev -2615.07224

PM7_Electronic_Energy_ev -20073.71716

PM7_Dipole_Debye 9.32246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.974

PM7_LUMO_Energy_ev -3.564

PM7_COSMO_Area_square_ang 252.55

PM7_COSMO_Volue_cubic_ang 300.84

PM7_Electron_Affinity_ev 3.564

PM7_Ionization_Energy_ev 11.974

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -7.769

PM7_Electronigativity_ev 7.769

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 7.176856242568371

OPENEYE_Name (1~{S},9~{S},11~{R})-1,11-dimethyl-11-azoniatricyclo[7.4.1.0^{2,7}]tetradeca-2(7),3,5-trien-4-ol

SMILES c1cc(cc2c1CC3CC2(CC[NH+](C3)C)C)O

Canonical_SMILES C[N@@H+]1CC[C@@]2(C[C@H](C1)Cc1c2cc(cc1)O)C

InChI 1/C15H21NO/c1-15-5-6-16(2)10-11(9-15)7-12-3-4-13(17)8-14(12)15/h3-4,8,11,17H,5-7,9-10H2,1-2H3/p+1/fC15H22NO/h16H/q+1

InChI_3D 1S/C15H21NO/c1-15-5-6-16(2)10-11(9-15)7-12-3-4-13(17)8-14(12)15/h3-4,8,11,17H,5-7,9-10H2,1-2H3/p+1/t11-,15-/m1/s1

AuxInfo 1/1/N:14,15,1,2,8,10,7,3,9,11,12,4,6,5,13,16,17/F:m/rA:39cCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;;s8;;s7s9s11;s5s8s9;s13;;s10s11s15;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s17;s16;/rC:-4.4313,-.5421,0;-4.959,-1.4604,0;-3.3625,-2.3728,0;-3.3772,-.537,0;-2.8428,-1.4524,0;-4.4246,-2.3758,0;-2.8428,.3843,0;-.7546,-1.7262,0;-1.2514,-.537,0;-.0084,-1.0605,0;-.7546,.668,0;-1.7799,.3889,0;-1.7799,-1.4524,0;-2.0076,-3.1875,0;.817,1.5476,0;;-4.9213,-3.2437,0;-4.6828,-.1099,0;-5.459,-1.4621,0;-3.1098,-2.8043,0;-3.3127,.5553,0;-2.7571,.8769,0;-.3561,-2.0282,0;-.9742,-2.1754,0;-.8673,-.2169,0;-.8689,-.859,0;.4776,-.9428,0;.2238,-1.5033,0;-.9762,1.1162,0;-.3574,.9717,0;-1.8472,.8843,0;-1.5118,-3.2526,0;-2.5033,-3.1225,0;-2.0726,-3.6833,0;.3748,1.781,0;1.2591,1.3142,0;1.0504,1.9898,0;-4.6696,-3.6758,0;.4848,-.1222,0;

Duplicates ChEBI31553_m2_p7;ChEBI134944_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31553_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31553_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31553_m2_p7.sdf

Formula	C₁₅H₂₂NO
MW	232.34
InChIKey	ZOWQTJXNFTWSCS-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	2
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	2.3
logP	2.6999
PSA	24.67
MR	75.4747
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.16044
PM7_Total_Energy_ev	-2615.07224
PM7_Electronic_Energy_ev	-20073.71716
PM7_Dipole_Debye	9.32246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.974
PM7_LUMO_Energy_ev	-3.564
PM7_COSMO_Area_square_ang	252.55
PM7_COSMO_Volue_cubic_ang	300.84
PM7_Electron_Affinity_ev	3.564
PM7_Ionization_Energy_ev	11.974
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-7.769
PM7_Electronigativity_ev	7.769
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	7.176856242568371
OPENEYE_Name	(1~{S},9~{S},11~{R})-1,11-dimethyl-11-azoniatricyclo[7.4.1.0^{2,7}]tetradeca-2(7),3,5-trien-4-ol
SMILES	c1cc(cc2c1CC3CC2(CC[NH+](C3)C)C)O
Canonical_SMILES	C[N@@H+]1CC[C@@]2(C[C@H](C1)Cc1c2cc(cc1)O)C
InChI	1/C15H21NO/c1-15-5-6-16(2)10-11(9-15)7-12-3-4-13(17)8-14(12)15/h3-4,8,11,17H,5-7,9-10H2,1-2H3/p+1/fC15H22NO/h16H/q+1
InChI_3D	1S/C15H21NO/c1-15-5-6-16(2)10-11(9-15)7-12-3-4-13(17)8-14(12)15/h3-4,8,11,17H,5-7,9-10H2,1-2H3/p+1/t11-,15-/m1/s1
AuxInfo	1/1/N:14,15,1,2,8,10,7,3,9,11,12,4,6,5,13,16,17/F:m/rA:39cCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;;;s8;;s7s9s11;s5s8s9;s13;;s10s11s15;s6;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;s17;s16;/rC:-4.4313,-.5421,0;-4.959,-1.4604,0;-3.3625,-2.3728,0;-3.3772,-.537,0;-2.8428,-1.4524,0;-4.4246,-2.3758,0;-2.8428,.3843,0;-.7546,-1.7262,0;-1.2514,-.537,0;-.0084,-1.0605,0;-.7546,.668,0;-1.7799,.3889,0;-1.7799,-1.4524,0;-2.0076,-3.1875,0;.817,1.5476,0;;-4.9213,-3.2437,0;-4.6828,-.1099,0;-5.459,-1.4621,0;-3.1098,-2.8043,0;-3.3127,.5553,0;-2.7571,.8769,0;-.3561,-2.0282,0;-.9742,-2.1754,0;-.8673,-.2169,0;-.8689,-.859,0;.4776,-.9428,0;.2238,-1.5033,0;-.9762,1.1162,0;-.3574,.9717,0;-1.8472,.8843,0;-1.5118,-3.2526,0;-2.5033,-3.1225,0;-2.0726,-3.6833,0;.3748,1.781,0;1.2591,1.3142,0;1.0504,1.9898,0;-4.6696,-3.6758,0;.4848,-.1222,0;
Duplicates	ChEBI31553_m2_p7;ChEBI134944_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31553_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31553_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31553_m2_p7.sdf