CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3048_p7 (994)

Formula C₂₁H₂₆NO

MW 308.44

InChIKey GIJXKZJWITVLHI-DBGKQDBKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.95

logP 4.5699

PSA 13.67

MR 98.9817

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 141.74581

PM7_Total_Energy_ev -3405.10404

PM7_Electronic_Energy_ev -29307.98127

PM7_Dipole_Debye 16.06572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.653

PM7_LUMO_Energy_ev -3.411

PM7_COSMO_Area_square_ang 335.24

PM7_COSMO_Volue_cubic_ang 408.71

PM7_Electron_Affinity_ev 3.411

PM7_Ionization_Energy_ev 11.653

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -7.532

PM7_Electronigativity_ev 7.532

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 6.883162339238049

OPENEYE_Name (1~{S},5~{R})-3-benzhydryloxy-8-methyl-8-azoniabicyclo[3.2.1]octane

SMILES c1ccc(cc1)C(c2ccccc2)OC3CC4CCC(C3)[NH+]4C

Canonical_SMILES C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c1ccccc1)c1ccccc1

InChI 1/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/p+1/fC21H26NO/h22H/q+1

InChI_3D 1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/p+1/t18-,19+,20+

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,8,9,10,13,14,15,16,11,12,17,18,19,21,22,23/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;;s13s15;s14s16;s15s16;;s11s12;s17s18s20;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s22;/rC:2.2427,-3.4052,0;3.189,2.5407,0;1.4641,-2.7776,0;3.1776,-3.0503,0;3.9675,1.9131,0;2.2541,2.1858,0;1.6221,-1.7848,0;3.3356,-2.0575,0;3.8095,.9204,0;2.0961,1.1931,0;2.5586,-1.4198,0;2.873,.5553,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-1.1924,4.4541,0;2.7158,-.4322,0;-1.9728,3.8288,0;1.7282,-.2751,0;2.1641,-3.899,0;3.2676,3.0345,0;.9975,-2.9571,0;3.5654,-3.3658,0;4.4342,2.0926,0;1.8662,2.5013,0;1.2329,-1.471,0;3.803,-1.8801,0;4.1988,.6066,0;1.6286,1.0156,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;3.2096,-.5108,0;-2.4162,4.06,0;

Duplicates ChEBI3048_p7;ChEBI3049_m1;ChEBI94353_p7;ChEBI94707_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3048_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3048_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3048_p7.sdf

Formula	C₂₁H₂₆NO
MW	308.44
InChIKey	GIJXKZJWITVLHI-DBGKQDBKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.95
logP	4.5699
PSA	13.67
MR	98.9817
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	141.74581
PM7_Total_Energy_ev	-3405.10404
PM7_Electronic_Energy_ev	-29307.98127
PM7_Dipole_Debye	16.06572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.653
PM7_LUMO_Energy_ev	-3.411
PM7_COSMO_Area_square_ang	335.24
PM7_COSMO_Volue_cubic_ang	408.71
PM7_Electron_Affinity_ev	3.411
PM7_Ionization_Energy_ev	11.653
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-7.532
PM7_Electronigativity_ev	7.532
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	6.883162339238049
OPENEYE_Name	(1~{S},5~{R})-3-benzhydryloxy-8-methyl-8-azoniabicyclo[3.2.1]octane
SMILES	c1ccc(cc1)C(c2ccccc2)OC3CC4CCC(C3)[NH+]4C
Canonical_SMILES	C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(c1ccccc1)c1ccccc1
InChI	1/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/p+1/fC21H26NO/h22H/q+1
InChI_3D	1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/p+1/t18-,19+,20+
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,8,9,10,13,14,15,16,11,12,17,18,19,21,22,23/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;;;s13s15;s14s16;s15s16;;s11s12;s17s18s20;s19s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s22;/rC:2.2427,-3.4052,0;3.189,2.5407,0;1.4641,-2.7776,0;3.1776,-3.0503,0;3.9675,1.9131,0;2.2541,2.1858,0;1.6221,-1.7848,0;3.3356,-2.0575,0;3.8095,.9204,0;2.0961,1.1931,0;2.5586,-1.4198,0;2.873,.5553,0;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-1.1924,4.4541,0;2.7158,-.4322,0;-1.9728,3.8288,0;1.7282,-.2751,0;2.1641,-3.899,0;3.2676,3.0345,0;.9975,-2.9571,0;3.5654,-3.3658,0;4.4342,2.0926,0;1.8662,2.5013,0;1.2329,-1.471,0;3.803,-1.8801,0;4.1988,.6066,0;1.6286,1.0156,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;3.2096,-.5108,0;-2.4162,4.06,0;
Duplicates	ChEBI3048_p7;ChEBI3049_m1;ChEBI94353_p7;ChEBI94707_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3048_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3048_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3048_p7.sdf