CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4839_p0 (2003)

Formula C₁₉H₂₅NO₄

MW 331.41

InChIKey YUWBVDCNLWYPIU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 1.8048

PSA 51.16

MR 94.7458

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.18532

PM7_Total_Energy_ev -4037.1595

PM7_Electronic_Energy_ev -33721.03227

PM7_Dipole_Debye 5.92398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.419

PM7_LUMO_Energy_ev 0.108

PM7_COSMO_Area_square_ang 338.39

PM7_COSMO_Volue_cubic_ang 398.36

PM7_Electron_Affinity_ev -0.108

PM7_Ionization_Energy_ev 8.419

PM7_Energy_Gap_ev 8.527

PM7_Global_Hardness_ev 4.2635

PM7_Global_Softness_ev 0.23454907939486339

PM7_Chemical_Potential_ev -4.1555

PM7_Electronigativity_ev 4.1555

PM7_Back_Donation_Energy_ev -1.065875

PM7_Electrophilicity_ev 2.025117890231031

OPENEYE_Name (2~{R},3~{S},7~{S},13~{b}~{S})-2,11,12-trimethoxy-2,3,5,6,8,9-hexahydro-1~{H}-indolo[7~{a},1-a]isoquinolin-3-ol

SMILES c1c2c(cc(c1OC)OC)C34C(=CC(C(C3)OC)O)CCN4CC2

Canonical_SMILES CO[C@@H]1C[C@]23N(CCC2=C[C@@H]1O)CCc1c3cc(OC)c(c1)OC

InChI 1/C19H25NO4/c1-22-16-8-12-4-6-20-7-5-13-9-15(21)18(24-3)11-19(13,20)14(12)10-17(16)23-2/h8-10,15,18,21H,4-7,11H2,1-3H3

InChI_3D 1S/C19H25NO4/c1-22-16-8-12-4-6-20-7-5-13-9-15(21)18(24-3)11-19(13,20)14(12)10-17(16)23-2/h8-10,15,18,21H,4-7,11H2,1-3H3/t15-,18+,19-/m0/s1

AuxInfo 1/0/N:17,18,19,9,10,12,13,1,7,2,11,3,8,4,14,5,6,15,16,20,21,22,23,24/rA:49cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;s8;;s9;s10;s7;s11s14;s4s8s11;;;;s12s13s16;s14;s5s17;s6s18;s15s19;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;/rC:;1,1.7321,0;-.5,.866,0;0,1.7321,0;1,0,0;1.5,.866,0;.7872,3.757,0;-.191,3.5491,0;-1.5,.866,0;-1,4.1369,0;.1691,1.8549,0;-2,1.7321,0;-1.809,3.5491,0;1.4563,3.0139,0;1.1473,2.0628,0;-.5,2.5981,0;1,-1.7321,0;3,0,0;3.8705,1.6801,0;-1.5,2.5981,0;2.072,3.8019,0;1.5,-.866,0;2.5,.866,0;2.8802,1.8193,0;-.25,-.433,0;1.25,2.1651,0;.9417,4.2326,0;-1.4132,.3736,0;-1.9698,.695,0;-1.3346,4.5085,0;-.6654,4.5085,0;.3564,1.3913,0;-.2549,1.59,0;-2.383,1.4107,0;-2.383,2.0534,0;-2.2658,3.3458,0;-2.059,3.9821,0;1.8978,2.7792,0;1.1647,1.5631,0;.567,-1.4821,0;1.433,-1.9821,0;.75,-2.1651,0;2.567,-.25,0;3.433,.25,0;3.25,-.433,0;3.9401,2.1753,0;3.8009,1.185,0;4.3656,1.6105,0;2.5671,3.7323,0;

Duplicates ChEBI4839_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4839_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4839_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4839_p0.sdf

Formula	C₁₉H₂₅NO₄
MW	331.41
InChIKey	YUWBVDCNLWYPIU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	1.8048
PSA	51.16
MR	94.7458
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.18532
PM7_Total_Energy_ev	-4037.1595
PM7_Electronic_Energy_ev	-33721.03227
PM7_Dipole_Debye	5.92398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.419
PM7_LUMO_Energy_ev	0.108
PM7_COSMO_Area_square_ang	338.39
PM7_COSMO_Volue_cubic_ang	398.36
PM7_Electron_Affinity_ev	-0.108
PM7_Ionization_Energy_ev	8.419
PM7_Energy_Gap_ev	8.527
PM7_Global_Hardness_ev	4.2635
PM7_Global_Softness_ev	0.23454907939486339
PM7_Chemical_Potential_ev	-4.1555
PM7_Electronigativity_ev	4.1555
PM7_Back_Donation_Energy_ev	-1.065875
PM7_Electrophilicity_ev	2.025117890231031
OPENEYE_Name	(2~{R},3~{S},7~{S},13~{b}~{S})-2,11,12-trimethoxy-2,3,5,6,8,9-hexahydro-1~{H}-indolo[7~{a},1-a]isoquinolin-3-ol
SMILES	c1c2c(cc(c1OC)OC)C34C(=CC(C(C3)OC)O)CCN4CC2
Canonical_SMILES	CO[C@@H]1C[C@]23N(CCC2=C[C@@H]1O)CCc1c3cc(OC)c(c1)OC
InChI	1/C19H25NO4/c1-22-16-8-12-4-6-20-7-5-13-9-15(21)18(24-3)11-19(13,20)14(12)10-17(16)23-2/h8-10,15,18,21H,4-7,11H2,1-3H3
InChI_3D	1S/C19H25NO4/c1-22-16-8-12-4-6-20-7-5-13-9-15(21)18(24-3)11-19(13,20)14(12)10-17(16)23-2/h8-10,15,18,21H,4-7,11H2,1-3H3/t15-,18+,19-/m0/s1
AuxInfo	1/0/N:17,18,19,9,10,12,13,1,7,2,11,3,8,4,14,5,6,15,16,20,21,22,23,24/rA:49cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;d7;s3;s8;;s9;s10;s7;s11s14;s4s8s11;;;;s12s13s16;s14;s5s17;s6s18;s15s19;s1;s2;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s21;/rC:;1,1.7321,0;-.5,.866,0;0,1.7321,0;1,0,0;1.5,.866,0;.7872,3.757,0;-.191,3.5491,0;-1.5,.866,0;-1,4.1369,0;.1691,1.8549,0;-2,1.7321,0;-1.809,3.5491,0;1.4563,3.0139,0;1.1473,2.0628,0;-.5,2.5981,0;1,-1.7321,0;3,0,0;3.8705,1.6801,0;-1.5,2.5981,0;2.072,3.8019,0;1.5,-.866,0;2.5,.866,0;2.8802,1.8193,0;-.25,-.433,0;1.25,2.1651,0;.9417,4.2326,0;-1.4132,.3736,0;-1.9698,.695,0;-1.3346,4.5085,0;-.6654,4.5085,0;.3564,1.3913,0;-.2549,1.59,0;-2.383,1.4107,0;-2.383,2.0534,0;-2.2658,3.3458,0;-2.059,3.9821,0;1.8978,2.7792,0;1.1647,1.5631,0;.567,-1.4821,0;1.433,-1.9821,0;.75,-2.1651,0;2.567,-.25,0;3.433,.25,0;3.25,-.433,0;3.9401,2.1753,0;3.8009,1.185,0;4.3656,1.6105,0;2.5671,3.7323,0;
Duplicates	ChEBI4839_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4839_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4839_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4839_p0.sdf