CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36325_p7 (11792)

Formula C₁₇H₁₈NO

MW 252.34

InChIKey CNCWDNRLFCEIRN-XTRMCWKDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 3.6879

PSA 25.84

MR 79.9774

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.44665

PM7_Total_Energy_ev -2805.70263

PM7_Electronic_Energy_ev -21006.37866

PM7_Dipole_Debye 6.03848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.681

PM7_LUMO_Energy_ev -3.867

PM7_COSMO_Area_square_ang 272.43

PM7_COSMO_Volue_cubic_ang 310.06

PM7_Electron_Affinity_ev 3.867

PM7_Ionization_Energy_ev 12.681

PM7_Energy_Gap_ev 8.814

PM7_Global_Hardness_ev 4.407

PM7_Global_Softness_ev 0.2269117313365101

PM7_Chemical_Potential_ev -8.274

PM7_Electronigativity_ev 8.274

PM7_Back_Donation_Energy_ev -1.10175

PM7_Electrophilicity_ev 7.767083730428864

OPENEYE_Name (1~{R},11~{R})-19-oxa-10-azoniatetracyclo[9.8.0.0^{2,7}.0^{12,17}]nonadeca-2,4,6,12,14,16-hexaene

SMILES c1ccc2c(c1)CC[NH2+]C3C2OCc4c3cccc4

Canonical_SMILES c1ccc2c(c1)CC[NH2+][C@H]1[C@@H]2OCc2c1cccc2

InChI 1/C17H17NO/c1-4-8-15-12(5-1)9-10-18-16-14-7-3-2-6-13(14)11-19-17(15)16/h1-8,16-18H,9-11H2/p+1/fC17H18NO/h18H/q+1

InChI_3D 1S/C17H17NO/c1-4-8-15-12(5-1)9-10-18-16-14-7-3-2-6-13(14)11-19-17(15)16/h1-8,16-18H,9-11H2/p+1/t16-,17-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,13,15,14,9,10,11,12,16,17,18,19/F:m/rA:37cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s9;s10;s13;s11;s12s16;s15s16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;/rC:;2.9885,-5.8825,0;3.7215,-5.2023,0;-.5,-.866,0;1,0,0;2.0329,-5.5877,0;3.499,-4.2274,0;0,-1.7321,0;1.5,-.866,0;1.8104,-4.6128,0;2.5434,-3.9326,0;1,-1.7321,0;2.4888,-.717,0;.8548,-4.318,0;3.2219,-1.3972,0;2.3209,-2.9577,0;1.3653,-2.6629,0;3.1472,-2.3944,0;.6323,-3.3431,0;-.25,.433,0;3.0997,-6.3699,0;4.1993,-5.3497,0;-1,-.866,0;1.25,.433,0;1.6664,-5.9278,0;3.8655,-3.8873,0;-.25,-2.1651,0;2.3062,-.2515,0;2.902,-.4353,0;.7926,-4.8141,0;.3554,-4.3429,0;3.4719,-.9641,0;3.6997,-1.5445,0;2.2464,-2.4633,0;1.4766,-3.1504,0;3.6416,-2.3198,0;3.3298,-2.8598,0;

Duplicates ChEBI36325_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36325_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36325_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36325_p7.sdf

Formula	C₁₇H₁₈NO
MW	252.34
InChIKey	CNCWDNRLFCEIRN-XTRMCWKDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	3.6879
PSA	25.84
MR	79.9774
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.44665
PM7_Total_Energy_ev	-2805.70263
PM7_Electronic_Energy_ev	-21006.37866
PM7_Dipole_Debye	6.03848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.681
PM7_LUMO_Energy_ev	-3.867
PM7_COSMO_Area_square_ang	272.43
PM7_COSMO_Volue_cubic_ang	310.06
PM7_Electron_Affinity_ev	3.867
PM7_Ionization_Energy_ev	12.681
PM7_Energy_Gap_ev	8.814
PM7_Global_Hardness_ev	4.407
PM7_Global_Softness_ev	0.2269117313365101
PM7_Chemical_Potential_ev	-8.274
PM7_Electronigativity_ev	8.274
PM7_Back_Donation_Energy_ev	-1.10175
PM7_Electrophilicity_ev	7.767083730428864
OPENEYE_Name	(1~{R},11~{R})-19-oxa-10-azoniatetracyclo[9.8.0.0^{2,7}.0^{12,17}]nonadeca-2,4,6,12,14,16-hexaene
SMILES	c1ccc2c(c1)CC[NH2+]C3C2OCc4c3cccc4
Canonical_SMILES	c1ccc2c(c1)CC[NH2+][C@H]1[C@@H]2OCc2c1cccc2
InChI	1/C17H17NO/c1-4-8-15-12(5-1)9-10-18-16-14-7-3-2-6-13(14)11-19-17(15)16/h1-8,16-18H,9-11H2/p+1/fC17H18NO/h18H/q+1
InChI_3D	1S/C17H17NO/c1-4-8-15-12(5-1)9-10-18-16-14-7-3-2-6-13(14)11-19-17(15)16/h1-8,16-18H,9-11H2/p+1/t16-,17-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,13,15,14,9,10,11,12,16,17,18,19/F:m/rA:37cCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s9;s10;s13;s11;s12s16;s15s16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;/rC:;2.9885,-5.8825,0;3.7215,-5.2023,0;-.5,-.866,0;1,0,0;2.0329,-5.5877,0;3.499,-4.2274,0;0,-1.7321,0;1.5,-.866,0;1.8104,-4.6128,0;2.5434,-3.9326,0;1,-1.7321,0;2.4888,-.717,0;.8548,-4.318,0;3.2219,-1.3972,0;2.3209,-2.9577,0;1.3653,-2.6629,0;3.1472,-2.3944,0;.6323,-3.3431,0;-.25,.433,0;3.0997,-6.3699,0;4.1993,-5.3497,0;-1,-.866,0;1.25,.433,0;1.6664,-5.9278,0;3.8655,-3.8873,0;-.25,-2.1651,0;2.3062,-.2515,0;2.902,-.4353,0;.7926,-4.8141,0;.3554,-4.3429,0;3.4719,-.9641,0;3.6997,-1.5445,0;2.2464,-2.4633,0;1.4766,-3.1504,0;3.6416,-2.3198,0;3.3298,-2.8598,0;
Duplicates	ChEBI36325_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36325_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36325_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36325_p7.sdf