CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31961_s0_p7 (9940)

Formula C₁₈H₂₄NO₄

MW 318.39

InChIKey JFWCEOZJEWNPOW-ZCODRZIRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 2.1474

PSA 52.36

MR 90.9015

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.68268

PM7_Total_Energy_ev -3894.31128

PM7_Electronic_Energy_ev -31435.092

PM7_Dipole_Debye 5.56374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.384

PM7_LUMO_Energy_ev -3.755

PM7_COSMO_Area_square_ang 325.2

PM7_COSMO_Volue_cubic_ang 381.77

PM7_Electron_Affinity_ev 3.755

PM7_Ionization_Energy_ev 12.384

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -8.0695

PM7_Electronigativity_ev 8.0695

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 7.546277697299803

OPENEYE_Name (1~{S},8~{S},9~{R},10~{R},12~{S})-4,5,12-trimethoxy-9-azoniatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6,13-tetraen-8-ol

SMILES c1c2c(cc(c1OC)OC)C34C=CC(CC3[NH+](C2O)CC4)OC

Canonical_SMILES CO[C@@H]1C=C[C@@]23[C@@H](C1)[N@@H+](CC2)[C@H](c1c3cc(OC)c(c1)OC)O

InChI 1/C18H23NO4/c1-21-11-4-5-18-6-7-19(16(18)8-11)17(20)12-9-14(22-2)15(23-3)10-13(12)18/h4-5,9-11,16-17,20H,6-8H2,1-3H3/p+1/fC18H24NO4/h19H/q+1

InChI_3D 1S/C18H23NO4/c1-21-11-4-5-18-6-7-19(16(18)8-11)17(20)12-9-14(22-2)15(23-3)10-13(12)18/h4-5,9-11,16-17,20H,6-8H2,1-3H3/p+1/t11-,16-,17+,18-/m1/s1

AuxInfo 1/1/N:18,16,17,7,8,9,11,10,1,2,13,3,4,5,6,14,12,15,19,20,23,21,22/F:m/rA:47cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;;s9;s3;s7s10;s10;s4s8s9s14;;;;s11s12s14;s12;s5s16;s6s17;s13s18;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s19;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-.5,-4.3301,0;0,-3.4641,0;-.191,-1.647,0;-2,-3.4641,0;-1,-1.0592,0;-1.1399,-.9039,0;-1.5,-4.3301,0;-1.5,-2.5981,0;-.5,-2.5981,0;2.5,.866,0;3,-1.7321,0;-1.1527,-6.2997,0;-1.809,-1.647,0;-2.624,.0235,0;1.5,.866,0;2.5,-.866,0;-1.3264,-5.3149,0;-.25,.433,0;1.25,-2.1651,0;-.25,-4.7631,0;.5,-3.4641,0;.059,-1.214,0;.2658,-1.8504,0;-2.383,-3.7855,0;-2.383,-3.1427,0;-1.3346,-.6877,0;-.6654,-.6877,0;-.9526,-.4403,0;-1.9698,-4.5011,0;-1.25,-3.0311,0;2.5,.366,0;2.5,1.366,0;3,.866,0;2.567,-1.9821,0;3.433,-1.4821,0;3.25,-2.1651,0;-1.6451,-6.3866,0;-.6603,-6.2129,0;-1.0659,-6.7921,0;-2.6065,.5232,0;-2.2981,-1.5431,0;

Duplicates ChEBI31961_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31961_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31961_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31961_s0_p7.sdf

Formula	C₁₈H₂₄NO₄
MW	318.39
InChIKey	JFWCEOZJEWNPOW-ZCODRZIRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	2.1474
PSA	52.36
MR	90.9015
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.68268
PM7_Total_Energy_ev	-3894.31128
PM7_Electronic_Energy_ev	-31435.092
PM7_Dipole_Debye	5.56374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.384
PM7_LUMO_Energy_ev	-3.755
PM7_COSMO_Area_square_ang	325.2
PM7_COSMO_Volue_cubic_ang	381.77
PM7_Electron_Affinity_ev	3.755
PM7_Ionization_Energy_ev	12.384
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-8.0695
PM7_Electronigativity_ev	8.0695
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	7.546277697299803
OPENEYE_Name	(1~{S},8~{S},9~{R},10~{R},12~{S})-4,5,12-trimethoxy-9-azoniatetracyclo[7.5.2.0^{1,10}.0^{2,7}]hexadeca-2,4,6,13-tetraen-8-ol
SMILES	c1c2c(cc(c1OC)OC)C34C=CC(CC3[NH+](C2O)CC4)OC
Canonical_SMILES	CO[C@@H]1C=C[C@@]23[C@@H](C1)[N@@H+](CC2)[C@H](c1c3cc(OC)c(c1)OC)O
InChI	1/C18H23NO4/c1-21-11-4-5-18-6-7-19(16(18)8-11)17(20)12-9-14(22-2)15(23-3)10-13(12)18/h4-5,9-11,16-17,20H,6-8H2,1-3H3/p+1/fC18H24NO4/h19H/q+1
InChI_3D	1S/C18H23NO4/c1-21-11-4-5-18-6-7-19(16(18)8-11)17(20)12-9-14(22-2)15(23-3)10-13(12)18/h4-5,9-11,16-17,20H,6-8H2,1-3H3/p+1/t11-,16-,17+,18-/m1/s1
AuxInfo	1/1/N:18,16,17,7,8,9,11,10,1,2,13,3,4,5,6,14,12,15,19,20,23,21,22/F:m/rA:47cCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;;;s9;s3;s7s10;s10;s4s8s9s14;;;;s11s12s14;s12;s5s16;s6s17;s13s18;s1;s2;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;s19;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-.5,-4.3301,0;0,-3.4641,0;-.191,-1.647,0;-2,-3.4641,0;-1,-1.0592,0;-1.1399,-.9039,0;-1.5,-4.3301,0;-1.5,-2.5981,0;-.5,-2.5981,0;2.5,.866,0;3,-1.7321,0;-1.1527,-6.2997,0;-1.809,-1.647,0;-2.624,.0235,0;1.5,.866,0;2.5,-.866,0;-1.3264,-5.3149,0;-.25,.433,0;1.25,-2.1651,0;-.25,-4.7631,0;.5,-3.4641,0;.059,-1.214,0;.2658,-1.8504,0;-2.383,-3.7855,0;-2.383,-3.1427,0;-1.3346,-.6877,0;-.6654,-.6877,0;-.9526,-.4403,0;-1.9698,-4.5011,0;-1.25,-3.0311,0;2.5,.366,0;2.5,1.366,0;3,.866,0;2.567,-1.9821,0;3.433,-1.4821,0;3.25,-2.1651,0;-1.6451,-6.3866,0;-.6603,-6.2129,0;-1.0659,-6.7921,0;-2.6065,.5232,0;-2.2981,-1.5431,0;
Duplicates	ChEBI31961_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31961_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31961_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31961_s0_p7.sdf