CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI120_p7 (26)

Formula C₂₄H₂₈NO₄

MW 394.49

InChIKey YFEPHJVWLFGWKH-QEZNUXHXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 4

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 4.34

logP 4.7

PSA 41.36

MR 120.128

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.00454

PM7_Total_Energy_ev -4685.13252

PM7_Electronic_Energy_ev -42025.48651

PM7_Dipole_Debye 13.12536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.704

PM7_LUMO_Energy_ev -3.686

PM7_COSMO_Area_square_ang 398.87

PM7_COSMO_Volue_cubic_ang 471.96

PM7_Electron_Affinity_ev 3.686

PM7_Ionization_Energy_ev 10.704

PM7_Energy_Gap_ev 7.018

PM7_Global_Hardness_ev 3.509

PM7_Global_Softness_ev 0.28498147620404674

PM7_Chemical_Potential_ev -7.195

PM7_Electronigativity_ev 7.195

PM7_Back_Donation_Energy_ev -0.87725

PM7_Electrophilicity_ev 7.376464092333999

OPENEYE_Name (10~{S},13~{a}~{S})-2,3,5,6-tetramethoxy-10,11,12,13,13~{a},14-hexahydro-9~{H}-phenanthro[9,10-f]indolizin-10-ium

SMILES c1cc(c(c2c1c3c(c4c2cc(c(c4)OC)OC)CC5CCC[NH+]5C3)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)c1C[C@@H]3CCC[N@H+]3Cc1c1c2c(OC)c(OC)cc1

InChI 1/C24H27NO4/c1-26-20-8-7-15-19-13-25-9-5-6-14(25)10-16(19)17-11-21(27-2)22(28-3)12-18(17)23(15)24(20)29-4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/p+1/fC24H28NO4/h25H/q+1

InChI_3D 1S/C24H27NO4/c1-26-20-8-7-15-19-13-25-9-5-6-14(25)10-16(19)17-11-21(27-2)22(28-3)12-18(17)23(15)24(20)29-4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/p+1/t14-/m0/s1

AuxInfo 1/1/N:21,23,22,24,17,18,1,2,19,15,4,3,16,20,5,10,7,6,9,11,13,12,8,14,25,26,28,27,29/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5s6;s5;s7d9;s2;s3;s4d12;s8d11;s10;s9;;s17;s17;s15s18;;;;;s16s19s20;s11s21;s12s22;s13s23;s14s24;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:;-.5,.866,0;3,1.732,0;4,0,0;1,0,0;2.5,.866,0;3,0,0;1.5,.866,0;1.5,-.866,0;2.5,-.866,0;0,1.7321,0;4,1.732,0;4.5,.866,0;1,1.7321,0;3,-1.7321,0;1,-1.7321,0;2,-4.1369,0;2.809,-3.5491,0;1.191,-3.5491,0;2.5,-2.5981,0;-1.5,2.5981,0;5.5,2.5981,0;6,0,0;1.375,4.1136,0;1.5,-2.5981,0;-.5,2.5981,0;4.5,2.5981,0;5.5,.866,0;1.875,3.2476,0;-.25,-.433,0;-1,.866,0;2.75,2.1651,0;4.25,-.433,0;3.383,-1.4107,0;3.383,-2.0534,0;.617,-2.0534,0;.617,-1.4107,0;2.3346,-4.5085,0;1.6654,-4.5085,0;3.2658,-3.3458,0;3.059,-3.9821,0;.941,-3.9821,0;.7342,-3.3458,0;2.2061,-3.0026,0;-1.5,2.0981,0;-2,2.5981,0;-1.5,3.0981,0;5.5,2.0981,0;5.5,3.0981,0;6,2.5981,0;5.567,-.25,0;6.433,.25,0;6.25,-.433,0;1.808,4.3636,0;.942,3.8636,0;1.125,4.5466,0;1.75,-2.1651,0;

Duplicates ChEBI120_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI120_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI120_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI120_p7.sdf

Formula	C₂₄H₂₈NO₄
MW	394.49
InChIKey	YFEPHJVWLFGWKH-QEZNUXHXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	4
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	4.34
logP	4.7
PSA	41.36
MR	120.128
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.00454
PM7_Total_Energy_ev	-4685.13252
PM7_Electronic_Energy_ev	-42025.48651
PM7_Dipole_Debye	13.12536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.704
PM7_LUMO_Energy_ev	-3.686
PM7_COSMO_Area_square_ang	398.87
PM7_COSMO_Volue_cubic_ang	471.96
PM7_Electron_Affinity_ev	3.686
PM7_Ionization_Energy_ev	10.704
PM7_Energy_Gap_ev	7.018
PM7_Global_Hardness_ev	3.509
PM7_Global_Softness_ev	0.28498147620404674
PM7_Chemical_Potential_ev	-7.195
PM7_Electronigativity_ev	7.195
PM7_Back_Donation_Energy_ev	-0.87725
PM7_Electrophilicity_ev	7.376464092333999
OPENEYE_Name	(10~{S},13~{a}~{S})-2,3,5,6-tetramethoxy-10,11,12,13,13~{a},14-hexahydro-9~{H}-phenanthro[9,10-f]indolizin-10-ium
SMILES	c1cc(c(c2c1c3c(c4c2cc(c(c4)OC)OC)CC5CCC[NH+]5C3)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)c1C[C@@H]3CCC[N@H+]3Cc1c1c2c(OC)c(OC)cc1
InChI	1/C24H27NO4/c1-26-20-8-7-15-19-13-25-9-5-6-14(25)10-16(19)17-11-21(27-2)22(28-3)12-18(17)23(15)24(20)29-4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/p+1/fC24H28NO4/h25H/q+1
InChI_3D	1S/C24H27NO4/c1-26-20-8-7-15-19-13-25-9-5-6-14(25)10-16(19)17-11-21(27-2)22(28-3)12-18(17)23(15)24(20)29-4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/p+1/t14-/m0/s1
AuxInfo	1/1/N:21,23,22,24,17,18,1,2,19,15,4,3,16,20,5,10,7,6,9,11,13,12,8,14,25,26,28,27,29/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5s6;s5;s7d9;s2;s3;s4d12;s8d11;s10;s9;;s17;s17;s15s18;;;;;s16s19s20;s11s21;s12s22;s13s23;s14s24;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:;-.5,.866,0;3,1.732,0;4,0,0;1,0,0;2.5,.866,0;3,0,0;1.5,.866,0;1.5,-.866,0;2.5,-.866,0;0,1.7321,0;4,1.732,0;4.5,.866,0;1,1.7321,0;3,-1.7321,0;1,-1.7321,0;2,-4.1369,0;2.809,-3.5491,0;1.191,-3.5491,0;2.5,-2.5981,0;-1.5,2.5981,0;5.5,2.5981,0;6,0,0;1.375,4.1136,0;1.5,-2.5981,0;-.5,2.5981,0;4.5,2.5981,0;5.5,.866,0;1.875,3.2476,0;-.25,-.433,0;-1,.866,0;2.75,2.1651,0;4.25,-.433,0;3.383,-1.4107,0;3.383,-2.0534,0;.617,-2.0534,0;.617,-1.4107,0;2.3346,-4.5085,0;1.6654,-4.5085,0;3.2658,-3.3458,0;3.059,-3.9821,0;.941,-3.9821,0;.7342,-3.3458,0;2.2061,-3.0026,0;-1.5,2.0981,0;-2,2.5981,0;-1.5,3.0981,0;5.5,2.0981,0;5.5,3.0981,0;6,2.5981,0;5.567,-.25,0;6.433,.25,0;6.25,-.433,0;1.808,4.3636,0;.942,3.8636,0;1.125,4.5466,0;1.75,-2.1651,0;
Duplicates	ChEBI120_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI120_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI120_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI120_p7.sdf