CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9786_p0 (4510)

Formula C₂₄H₂₇NO₄

MW 393.48

InChIKey SSEUDFYBEOIWGF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 4.4858

PSA 40.16

MR 119.165

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.01166

PM7_Total_Energy_ev -4677.67268

PM7_Electronic_Energy_ev -40896.34393

PM7_Dipole_Debye 1.66846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.238

PM7_LUMO_Energy_ev -0.812

PM7_COSMO_Area_square_ang 402.7

PM7_COSMO_Volue_cubic_ang 470.44

PM7_Electron_Affinity_ev 0.812

PM7_Ionization_Energy_ev 8.238

PM7_Energy_Gap_ev 7.426

PM7_Global_Hardness_ev 3.713

PM7_Global_Softness_ev 0.26932399676811203

PM7_Chemical_Potential_ev -4.525

PM7_Electronigativity_ev 4.525

PM7_Back_Donation_Energy_ev -0.92825

PM7_Electrophilicity_ev 2.757288580662537

OPENEYE_Name (10~{S},13~{a}~{S})-2,3,6,7-tetramethoxy-9,11,12,13,13~{a},14-hexahydrophenanthro[9,10-f]indolizine

SMILES c1c2c3cc(c(cc3c4c(c2cc(c1OC)OC)CC5CCCN5C4)OC)OC

Canonical_SMILES COc1cc2c3C[C@@H]4CCCN4Cc3c3c(c2cc1OC)cc(c(c3)OC)OC

InChI 1/C24H27NO4/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2/h9-12,14H,5-8,13H2,1-4H3

InChI_3D 1S/C24H27NO4/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2/h9-12,14H,5-8,13H2,1-4H3/t14-/m0/s1

AuxInfo 1/0/N:23,21,22,24,17,18,19,15,3,1,2,4,16,20,9,7,5,6,8,10,13,11,12,14,25,28,26,27,29/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3s5;d4s6;s7;s8d9;s1;s2;s3d11;s4d12;s9;s10;;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;/rC:;-2,0,0;1,-1.732,0;-3,-1.7321,0;-.5,-.866,0;-1.5,-.866,0;0,-1.732,0;-2,-1.7321,0;-.5,-2.5981,0;-1.5,-2.5981,0;1,0,0;-3,0,0;1.5,-.866,0;-3.5,-.866,0;0,-3.4641,0;-2,-3.4641,0;-1,-5.869,0;-.191,-5.2812,0;-1.809,-5.2812,0;-.5,-4.3301,0;1,1.7321,0;-4.875,1.5155,0;3,0,0;-5,-1.7321,0;-1.5,-4.3301,0;1.5,.866,0;-3.875,1.5155,0;2.5,-.866,0;-4.5,-.866,0;-.25,.433,0;-1.75,.433,0;1.25,-2.1651,0;-3.25,-2.1651,0;.383,-3.1427,0;.383,-3.7855,0;-2.383,-3.7855,0;-2.383,-3.1427,0;-.6654,-6.2405,0;-1.3346,-6.2405,0;.2658,-5.0778,0;.059,-5.7142,0;-2.059,-5.7142,0;-2.2658,-5.0778,0;-.75,-3.8971,0;.567,1.4821,0;1.433,1.9821,0;.75,2.1651,0;-4.875,1.0155,0;-4.875,2.0155,0;-5.375,1.5155,0;2.567,.25,0;3.25,.433,0;3.433,-.25,0;-5.433,-1.4821,0;-4.567,-1.9821,0;-5.25,-2.1651,0;

Duplicates ChEBI9786_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9786_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9786_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9786_p0.sdf

Formula	C₂₄H₂₇NO₄
MW	393.48
InChIKey	SSEUDFYBEOIWGF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	4.4858
PSA	40.16
MR	119.165
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.01166
PM7_Total_Energy_ev	-4677.67268
PM7_Electronic_Energy_ev	-40896.34393
PM7_Dipole_Debye	1.66846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.238
PM7_LUMO_Energy_ev	-0.812
PM7_COSMO_Area_square_ang	402.7
PM7_COSMO_Volue_cubic_ang	470.44
PM7_Electron_Affinity_ev	0.812
PM7_Ionization_Energy_ev	8.238
PM7_Energy_Gap_ev	7.426
PM7_Global_Hardness_ev	3.713
PM7_Global_Softness_ev	0.26932399676811203
PM7_Chemical_Potential_ev	-4.525
PM7_Electronigativity_ev	4.525
PM7_Back_Donation_Energy_ev	-0.92825
PM7_Electrophilicity_ev	2.757288580662537
OPENEYE_Name	(10~{S},13~{a}~{S})-2,3,6,7-tetramethoxy-9,11,12,13,13~{a},14-hexahydrophenanthro[9,10-f]indolizine
SMILES	c1c2c3cc(c(cc3c4c(c2cc(c1OC)OC)CC5CCCN5C4)OC)OC
Canonical_SMILES	COc1cc2c3C[C@@H]4CCCN4Cc3c3c(c2cc1OC)cc(c(c3)OC)OC
InChI	1/C24H27NO4/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2/h9-12,14H,5-8,13H2,1-4H3
InChI_3D	1S/C24H27NO4/c1-26-21-9-16-15-8-14-6-5-7-25(14)13-20(15)19-12-24(29-4)23(28-3)11-18(19)17(16)10-22(21)27-2/h9-12,14H,5-8,13H2,1-4H3/t14-/m0/s1
AuxInfo	1/0/N:23,21,22,24,17,18,19,15,3,1,2,4,16,20,9,7,5,6,8,10,13,11,12,14,25,28,26,27,29/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s5;d3s5;d4s6;s7;s8d9;s1;s2;s3d11;s4d12;s9;s10;;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;/rC:;-2,0,0;1,-1.732,0;-3,-1.7321,0;-.5,-.866,0;-1.5,-.866,0;0,-1.732,0;-2,-1.7321,0;-.5,-2.5981,0;-1.5,-2.5981,0;1,0,0;-3,0,0;1.5,-.866,0;-3.5,-.866,0;0,-3.4641,0;-2,-3.4641,0;-1,-5.869,0;-.191,-5.2812,0;-1.809,-5.2812,0;-.5,-4.3301,0;1,1.7321,0;-4.875,1.5155,0;3,0,0;-5,-1.7321,0;-1.5,-4.3301,0;1.5,.866,0;-3.875,1.5155,0;2.5,-.866,0;-4.5,-.866,0;-.25,.433,0;-1.75,.433,0;1.25,-2.1651,0;-3.25,-2.1651,0;.383,-3.1427,0;.383,-3.7855,0;-2.383,-3.7855,0;-2.383,-3.1427,0;-.6654,-6.2405,0;-1.3346,-6.2405,0;.2658,-5.0778,0;.059,-5.7142,0;-2.059,-5.7142,0;-2.2658,-5.0778,0;-.75,-3.8971,0;.567,1.4821,0;1.433,1.9821,0;.75,2.1651,0;-4.875,1.0155,0;-4.875,2.0155,0;-5.375,1.5155,0;2.567,.25,0;3.25,.433,0;3.433,-.25,0;-5.433,-1.4821,0;-4.567,-1.9821,0;-5.25,-2.1651,0;
Duplicates	ChEBI9786_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9786_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9786_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9786_p0.sdf