CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8634_p7 (3882)

Formula C₁₈H₁₈NO₃

MW 296.35

InChIKey IKMXUUHNYQWZBC-ZBSYEVPWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.0251

PSA 43.13

MR 88.0217

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.06402

PM7_Total_Energy_ev -3518.60148

PM7_Electronic_Energy_ev -27170.25891

PM7_Dipole_Debye 11.25833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.428

PM7_LUMO_Energy_ev -3.743

PM7_COSMO_Area_square_ang 293.84

PM7_COSMO_Volue_cubic_ang 338.68

PM7_Electron_Affinity_ev 3.743

PM7_Ionization_Energy_ev 11.428

PM7_Energy_Gap_ev 7.685

PM7_Global_Hardness_ev 3.8425

PM7_Global_Softness_ev 0.26024723487312945

PM7_Chemical_Potential_ev -7.5855

PM7_Electronigativity_ev 7.5855

PM7_Back_Donation_Energy_ev -0.960625

PM7_Electrophilicity_ev 7.487288256343526

OPENEYE_Name (11~{R},12~{R})-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol

SMILES c1cc2c(c(c1)O)-c3c4c(cc5c3OCO5)CC[NH+](C4C2)C

Canonical_SMILES C[N@@H+]1CCc2c3[C@H]1Cc1cccc(c1c3c1c(c2)OCO1)O

InChI 1/C18H17NO3/c1-19-6-5-11-8-14-18(22-9-21-14)17-15(11)12(19)7-10-3-2-4-13(20)16(10)17/h2-4,8,12,20H,5-7,9H2,1H3/p+1/fC18H18NO3/h19H/q+1

InChI_3D 1S/C18H17NO3/c1-19-6-5-11-8-14-18(22-9-21-14)17-15(11)12(19)7-10-3-2-4-13(20)16(10)17/h2-4,8,12,20H,5-7,9H2,1H3/p+1/t12-/m1/s1

AuxInfo 1/1/N:18,1,2,3,14,15,13,4,16,7,8,17,12,10,9,6,5,11,19,22,20,21/F:m/rA:40cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s2d6;d4;d5s8;s4;s5d10;d3s6;s7;s8;s14;;s9s13;;s15s17s18;s10s16;s11s16;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s22;s19;/rC:;-.5,.866,0;1,0,0;2.5,4.3301,0;1.5,2.5981,0;1,1.7321,0;0,1.7321,0;1.5,4.3301,0;1,3.4641,0;3,3.4641,0;2.5,2.5981,0;1.5,.866,0;-.5,2.5981,0;1,5.1962,0;0,5.1962,0;4.0827,2.2617,0;0,3.4641,0;-1.8406,5.455,0;-.5,4.3301,0;3.9781,3.2562,0;3.1691,1.8549,0;2.5,.866,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;2.75,4.7631,0;-.883,2.2767,0;-.883,2.9195,0;.9132,5.6886,0;1.4698,5.3672,0;-.4698,5.3672,0;.0868,5.6886,0;4.5718,2.3656,0;4.2372,1.7861,0;.25,3.8971,0;-1.5192,5.838,0;-2.162,5.072,0;-2.2236,5.7764,0;2.75,.433,0;-.883,4.0087,0;

Duplicates ChEBI8634_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8634_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8634_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8634_p7.sdf

Formula	C₁₈H₁₈NO₃
MW	296.35
InChIKey	IKMXUUHNYQWZBC-ZBSYEVPWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.0251
PSA	43.13
MR	88.0217
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.06402
PM7_Total_Energy_ev	-3518.60148
PM7_Electronic_Energy_ev	-27170.25891
PM7_Dipole_Debye	11.25833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.428
PM7_LUMO_Energy_ev	-3.743
PM7_COSMO_Area_square_ang	293.84
PM7_COSMO_Volue_cubic_ang	338.68
PM7_Electron_Affinity_ev	3.743
PM7_Ionization_Energy_ev	11.428
PM7_Energy_Gap_ev	7.685
PM7_Global_Hardness_ev	3.8425
PM7_Global_Softness_ev	0.26024723487312945
PM7_Chemical_Potential_ev	-7.5855
PM7_Electronigativity_ev	7.5855
PM7_Back_Donation_Energy_ev	-0.960625
PM7_Electrophilicity_ev	7.487288256343526
OPENEYE_Name	(11~{R},12~{R})-11-methyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.0^{2,6}.0^{8,20}.0^{14,19}]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol
SMILES	c1cc2c(c(c1)O)-c3c4c(cc5c3OCO5)CC[NH+](C4C2)C
Canonical_SMILES	C[N@@H+]1CCc2c3[C@H]1Cc1cccc(c1c3c1c(c2)OCO1)O
InChI	1/C18H17NO3/c1-19-6-5-11-8-14-18(22-9-21-14)17-15(11)12(19)7-10-3-2-4-13(20)16(10)17/h2-4,8,12,20H,5-7,9H2,1H3/p+1/fC18H18NO3/h19H/q+1
InChI_3D	1S/C18H17NO3/c1-19-6-5-11-8-14-18(22-9-21-14)17-15(11)12(19)7-10-3-2-4-13(20)16(10)17/h2-4,8,12,20H,5-7,9H2,1H3/p+1/t12-/m1/s1
AuxInfo	1/1/N:18,1,2,3,14,15,13,4,16,7,8,17,12,10,9,6,5,11,19,22,20,21/F:m/rA:40cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s2d6;d4;d5s8;s4;s5d10;d3s6;s7;s8;s14;;s9s13;;s15s17s18;s10s16;s11s16;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s22;s19;/rC:;-.5,.866,0;1,0,0;2.5,4.3301,0;1.5,2.5981,0;1,1.7321,0;0,1.7321,0;1.5,4.3301,0;1,3.4641,0;3,3.4641,0;2.5,2.5981,0;1.5,.866,0;-.5,2.5981,0;1,5.1962,0;0,5.1962,0;4.0827,2.2617,0;0,3.4641,0;-1.8406,5.455,0;-.5,4.3301,0;3.9781,3.2562,0;3.1691,1.8549,0;2.5,.866,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;2.75,4.7631,0;-.883,2.2767,0;-.883,2.9195,0;.9132,5.6886,0;1.4698,5.3672,0;-.4698,5.3672,0;.0868,5.6886,0;4.5718,2.3656,0;4.2372,1.7861,0;.25,3.8971,0;-1.5192,5.838,0;-2.162,5.072,0;-2.2236,5.7764,0;2.75,.433,0;-.883,4.0087,0;
Duplicates	ChEBI8634_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8634_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8634_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8634_p7.sdf