CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3958_p7 (1603)

Formula C₂₀H₂₄NO₄

MW 342.41

InChIKey DTMXRZMJFCVJQS-QNTNWSCMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 3.7419

PSA 41.36

MR 100.492

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.70574

PM7_Total_Energy_ev -4139.90574

PM7_Electronic_Energy_ev -34216.27057

PM7_Dipole_Debye 11.90503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.744

PM7_LUMO_Energy_ev -3.583

PM7_COSMO_Area_square_ang 352.91

PM7_COSMO_Volue_cubic_ang 408.14

PM7_Electron_Affinity_ev 3.583

PM7_Ionization_Energy_ev 10.744

PM7_Energy_Gap_ev 7.161

PM7_Global_Hardness_ev 3.5805

PM7_Global_Softness_ev 0.27929060187124705

PM7_Chemical_Potential_ev -7.1635

PM7_Electronigativity_ev 7.1635

PM7_Back_Donation_Energy_ev -0.895125

PM7_Electrophilicity_ev 7.166000872783131

OPENEYE_Name (10~{S},11~{S})-5,6,17-trimethoxy-11-methyl-2-oxa-11-azoniatetracyclo[8.7.1.0^{3,8}.0^{14,18}]octadeca-1(17),3,5,7,14(18),15-hexaene

SMILES c1cc(c2c3c1CC[NH+](C3Cc4cc(c(cc4O2)OC)OC)C)OC

Canonical_SMILES COc1cc2Oc3c(OC)ccc4c3[C@H](Cc2cc1OC)[N@@H+](C)CC4

InChI 1/C20H23NO4/c1-21-8-7-12-5-6-15(22-2)20-19(12)14(21)9-13-10-17(23-3)18(24-4)11-16(13)25-20/h5-6,10-11,14H,7-9H2,1-4H3/p+1/fC20H24NO4/h21H/q+1

InChI_3D 1S/C20H23NO4/c1-21-8-7-12-5-6-15(22-2)20-19(12)14(21)9-13-10-17(23-3)18(24-4)11-16(13)25-20/h5-6,10-11,14H,7-9H2,1-4H3/p+1/t14-/m0/s1

AuxInfo 1/1/N:17,18,19,20,1,2,13,15,14,3,4,5,6,16,10,8,11,12,7,9,21,23,24,25,22/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d5;d4s6;s7;s2d9;s3;s4d11;s5;s6;s13;s7s14;;;;;s15s16s17;s8s9;s10s18;s11s19;s12s20;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;-.5,-.866,0;3.7272,-3.1861,0;1.9253,-4.0539,0;1,0,0;2.901,-2.6228,0;1.5,-.866,0;2,-3.0567,0;1,-1.7321,0;0,-1.7321,0;3.6525,-4.1833,0;2.7515,-4.6172,0;1.5,.866,0;3.1235,-1.6479,0;2.5,.866,0;2.5,-.866,0;3.766,.6428,0;-1.5,-2.5981,0;5.3797,-4.3127,0;3.503,-6.1777,0;3,0,0;1.099,-2.6228,0;-.5,-2.5981,0;4.4787,-4.7466,0;2.6768,-5.6144,0;-.25,.433,0;-1,-.866,0;4.1777,-2.9692,0;1.4748,-4.2708,0;1.0302,1.037,0;1.5868,1.3584,0;3.4352,-1.2569,0;3.574,-1.8648,0;2.4132,1.3584,0;2.9698,1.037,0;2.2831,-1.3165,0;4.0874,.2598,0;4.1491,.9642,0;3.4447,1.0258,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;5.1627,-3.8623,0;5.5966,-4.7632,0;5.8302,-4.0958,0;3.2214,-6.5908,0;3.7847,-5.7646,0;3.9161,-6.4594,0;3.383,-.3214,0;

Duplicates ChEBI3958_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3958_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3958_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3958_p7.sdf

Formula	C₂₀H₂₄NO₄
MW	342.41
InChIKey	DTMXRZMJFCVJQS-QNTNWSCMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	3.7419
PSA	41.36
MR	100.492
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.70574
PM7_Total_Energy_ev	-4139.90574
PM7_Electronic_Energy_ev	-34216.27057
PM7_Dipole_Debye	11.90503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.744
PM7_LUMO_Energy_ev	-3.583
PM7_COSMO_Area_square_ang	352.91
PM7_COSMO_Volue_cubic_ang	408.14
PM7_Electron_Affinity_ev	3.583
PM7_Ionization_Energy_ev	10.744
PM7_Energy_Gap_ev	7.161
PM7_Global_Hardness_ev	3.5805
PM7_Global_Softness_ev	0.27929060187124705
PM7_Chemical_Potential_ev	-7.1635
PM7_Electronigativity_ev	7.1635
PM7_Back_Donation_Energy_ev	-0.895125
PM7_Electrophilicity_ev	7.166000872783131
OPENEYE_Name	(10~{S},11~{S})-5,6,17-trimethoxy-11-methyl-2-oxa-11-azoniatetracyclo[8.7.1.0^{3,8}.0^{14,18}]octadeca-1(17),3,5,7,14(18),15-hexaene
SMILES	c1cc(c2c3c1CC[NH+](C3Cc4cc(c(cc4O2)OC)OC)C)OC
Canonical_SMILES	COc1cc2Oc3c(OC)ccc4c3[C@H](Cc2cc1OC)[N@@H+](C)CC4
InChI	1/C20H23NO4/c1-21-8-7-12-5-6-15(22-2)20-19(12)14(21)9-13-10-17(23-3)18(24-4)11-16(13)25-20/h5-6,10-11,14H,7-9H2,1-4H3/p+1/fC20H24NO4/h21H/q+1
InChI_3D	1S/C20H23NO4/c1-21-8-7-12-5-6-15(22-2)20-19(12)14(21)9-13-10-17(23-3)18(24-4)11-16(13)25-20/h5-6,10-11,14H,7-9H2,1-4H3/p+1/t14-/m0/s1
AuxInfo	1/1/N:17,18,19,20,1,2,13,15,14,3,4,5,6,16,10,8,11,12,7,9,21,23,24,25,22/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d5;d4s6;s7;s2d9;s3;s4d11;s5;s6;s13;s7s14;;;;;s15s16s17;s8s9;s10s18;s11s19;s12s20;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;-.5,-.866,0;3.7272,-3.1861,0;1.9253,-4.0539,0;1,0,0;2.901,-2.6228,0;1.5,-.866,0;2,-3.0567,0;1,-1.7321,0;0,-1.7321,0;3.6525,-4.1833,0;2.7515,-4.6172,0;1.5,.866,0;3.1235,-1.6479,0;2.5,.866,0;2.5,-.866,0;3.766,.6428,0;-1.5,-2.5981,0;5.3797,-4.3127,0;3.503,-6.1777,0;3,0,0;1.099,-2.6228,0;-.5,-2.5981,0;4.4787,-4.7466,0;2.6768,-5.6144,0;-.25,.433,0;-1,-.866,0;4.1777,-2.9692,0;1.4748,-4.2708,0;1.0302,1.037,0;1.5868,1.3584,0;3.4352,-1.2569,0;3.574,-1.8648,0;2.4132,1.3584,0;2.9698,1.037,0;2.2831,-1.3165,0;4.0874,.2598,0;4.1491,.9642,0;3.4447,1.0258,0;-1.5,-2.0981,0;-1.5,-3.0981,0;-2,-2.5981,0;5.1627,-3.8623,0;5.5966,-4.7632,0;5.8302,-4.0958,0;3.2214,-6.5908,0;3.7847,-5.7646,0;3.9161,-6.4594,0;3.383,-.3214,0;
Duplicates	ChEBI3958_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3958_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3958_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3958_p7.sdf