CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3957_p7 (1601)

Formula C₁₉H₂₂NO₄

MW 328.39

InChIKey KTKYPZQQXSZXCE-LZRZXQFNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.7906

PSA 53.53

MR 95.5904

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.5506

PM7_Total_Energy_ev -3990.06563

PM7_Electronic_Energy_ev -31907.15045

PM7_Dipole_Debye 12.23004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.789

PM7_LUMO_Energy_ev -3.441

PM7_COSMO_Area_square_ang 336.39

PM7_COSMO_Volue_cubic_ang 385.11

PM7_Electron_Affinity_ev 3.441

PM7_Ionization_Energy_ev 10.789

PM7_Energy_Gap_ev 7.348

PM7_Global_Hardness_ev 3.674

PM7_Global_Softness_ev 0.2721829069134458

PM7_Chemical_Potential_ev -7.115

PM7_Electronigativity_ev 7.115

PM7_Back_Donation_Energy_ev -0.9185

PM7_Electrophilicity_ev 6.889388268916712

OPENEYE_Name (10~{S})-5,6,17-trimethoxy-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[NH2+]C3Cc4cc(c(cc4O2)OC)OC)OC

Canonical_SMILES COc1cc2Oc3c(OC)ccc4c3[C@H](Cc2cc1OC)[NH2+]CC4

InChI 1/C19H21NO4/c1-21-14-5-4-11-6-7-20-13-8-12-9-16(22-2)17(23-3)10-15(12)24-19(14)18(11)13/h4-5,9-10,13,20H,6-8H2,1-3H3/p+1/fC19H22NO4/h20H/q+1

InChI_3D 1S/C19H21NO4/c1-21-14-5-4-11-6-7-20-13-8-12-9-16(22-2)17(23-3)10-15(12)24-19(14)18(11)13/h4-5,9-10,13,20H,6-8H2,1-3H3/p+1/t13-/m0/s1

AuxInfo 1/1/N:17,18,19,1,2,13,15,14,3,4,5,6,16,10,8,11,12,7,9,20,22,23,24,21/F:m/rA:46cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d5;d4s6;s7;s2d9;s3;s4d11;s5;s6;s13;s7s14;;;;s15s16;s8s9;s10s17;s11s18;s12s19;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/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;-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;-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;3.383,-.3214,0;

Duplicates ChEBI3957_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3957_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3957_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3957_p7.sdf

Formula	C₁₉H₂₂NO₄
MW	328.39
InChIKey	KTKYPZQQXSZXCE-LZRZXQFNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.7906
PSA	53.53
MR	95.5904
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.5506
PM7_Total_Energy_ev	-3990.06563
PM7_Electronic_Energy_ev	-31907.15045
PM7_Dipole_Debye	12.23004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.789
PM7_LUMO_Energy_ev	-3.441
PM7_COSMO_Area_square_ang	336.39
PM7_COSMO_Volue_cubic_ang	385.11
PM7_Electron_Affinity_ev	3.441
PM7_Ionization_Energy_ev	10.789
PM7_Energy_Gap_ev	7.348
PM7_Global_Hardness_ev	3.674
PM7_Global_Softness_ev	0.2721829069134458
PM7_Chemical_Potential_ev	-7.115
PM7_Electronigativity_ev	7.115
PM7_Back_Donation_Energy_ev	-0.9185
PM7_Electrophilicity_ev	6.889388268916712
OPENEYE_Name	(10~{S})-5,6,17-trimethoxy-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[NH2+]C3Cc4cc(c(cc4O2)OC)OC)OC
Canonical_SMILES	COc1cc2Oc3c(OC)ccc4c3[C@H](Cc2cc1OC)[NH2+]CC4
InChI	1/C19H21NO4/c1-21-14-5-4-11-6-7-20-13-8-12-9-16(22-2)17(23-3)10-15(12)24-19(14)18(11)13/h4-5,9-10,13,20H,6-8H2,1-3H3/p+1/fC19H22NO4/h20H/q+1
InChI_3D	1S/C19H21NO4/c1-21-14-5-4-11-6-7-20-13-8-12-9-16(22-2)17(23-3)10-15(12)24-19(14)18(11)13/h4-5,9-10,13,20H,6-8H2,1-3H3/p+1/t13-/m0/s1
AuxInfo	1/1/N:17,18,19,1,2,13,15,14,3,4,5,6,16,10,8,11,12,7,9,20,22,23,24,21/F:m/rA:46cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d5;d4s6;s7;s2d9;s3;s4d11;s5;s6;s13;s7s14;;;;s15s16;s8s9;s10s17;s11s18;s12s19;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/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;-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;-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;3.383,-.3214,0;
Duplicates	ChEBI3957_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3957_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3957_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3957_p7.sdf