CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31154_p0 (9154)

Formula C₁₇H₁₉NO₄

MW 301.34

InChIKey VLDOBKJPRUQEEC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 1.9955

PSA 59

MR 84.8465

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.21985

PM7_Total_Energy_ev -3711.07867

PM7_Electronic_Energy_ev -28245.3464

PM7_Dipole_Debye 2.97751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev -0.503

PM7_COSMO_Area_square_ang 300.11

PM7_COSMO_Volue_cubic_ang 350.94

PM7_Electron_Affinity_ev 0.503

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 8.415

PM7_Global_Hardness_ev 4.2075

PM7_Global_Softness_ev 0.23767082590612001

PM7_Chemical_Potential_ev -4.7105

PM7_Electronigativity_ev 4.7105

PM7_Back_Donation_Energy_ev -1.051875

PM7_Electrophilicity_ev 2.6368164289958407

OPENEYE_Name (1~{S},5~{a}~{R},11~{b}~{S},11~{c}~{S})-9-hydroxy-10-methoxy-1-methyl-2,3,5,5~{a},11~{b},11~{c}-hexahydroisochromeno[3,4-g]indol-7-one

SMILES c1c2c(cc(c1O)OC)C3C4C(=CCC3OC2=O)CCN4C

Canonical_SMILES COc1cc2[C@@H]3[C@@H](CC=C4[C@H]3N(C)CC4)OC(=O)c2cc1O

InChI 1/C17H19NO4/c1-18-6-5-9-3-4-13-15(16(9)18)10-8-14(21-2)12(19)7-11(10)17(20)22-13/h3,7-8,13,15-16,19H,4-6H2,1-2H3

InChI_3D 1S/C17H19NO4/c1-18-6-5-9-3-4-13-15(16(9)18)10-8-14(21-2)12(19)7-11(10)17(20)22-13/h3,7-8,13,15-16,19H,4-6H2,1-2H3/t13-,15-,16-/m1/s1

AuxInfo 1/0/N:16,17,7,10,11,12,1,2,9,4,3,5,15,6,13,14,8,18,21,19,22,20/rA:41cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;d7;s7;s9;s11;s4;s9s13;s10s13;;;s12s14s16;d8;s8s15;s5;s6s17;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s21;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.5,-4.3301,0;-1.5,-.866,0;-.5,-4.3301,0;-2,-3.4641,0;.1691,-5.0733,0;1.0827,-4.6665,0;-.5,-2.5981,0;0,-3.4641,0;-1.5,-2.5981,0;1.7213,-3.0029,0;3.75,-1.7321,0;.9781,-3.672,0;-2,0,0;-2,-1.7321,0;1.5,.866,0;3.25,-.866,0;-.25,.433,0;1.25,-2.1651,0;-1.75,-4.7631,0;-2.383,-3.7855,0;-2.383,-3.1427,0;.4191,-5.5063,0;-.2354,-5.3672,0;1.5717,-4.5626,0;1.2372,-5.1421,0;-.75,-3.0311,0;.2939,-3.0596,0;-1.25,-2.1651,0;1.3867,-2.6313,0;2.0559,-3.3745,0;2.0929,-2.6683,0;3.317,-1.9821,0;4.183,-1.4821,0;4,-2.1651,0;1.25,1.299,0;

Duplicates ChEBI31154_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31154_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31154_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31154_p0.sdf

Formula	C₁₇H₁₉NO₄
MW	301.34
InChIKey	VLDOBKJPRUQEEC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	1.9955
PSA	59
MR	84.8465
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.21985
PM7_Total_Energy_ev	-3711.07867
PM7_Electronic_Energy_ev	-28245.3464
PM7_Dipole_Debye	2.97751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	-0.503
PM7_COSMO_Area_square_ang	300.11
PM7_COSMO_Volue_cubic_ang	350.94
PM7_Electron_Affinity_ev	0.503
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	8.415
PM7_Global_Hardness_ev	4.2075
PM7_Global_Softness_ev	0.23767082590612001
PM7_Chemical_Potential_ev	-4.7105
PM7_Electronigativity_ev	4.7105
PM7_Back_Donation_Energy_ev	-1.051875
PM7_Electrophilicity_ev	2.6368164289958407
OPENEYE_Name	(1~{S},5~{a}~{R},11~{b}~{S},11~{c}~{S})-9-hydroxy-10-methoxy-1-methyl-2,3,5,5~{a},11~{b},11~{c}-hexahydroisochromeno[3,4-g]indol-7-one
SMILES	c1c2c(cc(c1O)OC)C3C4C(=CCC3OC2=O)CCN4C
Canonical_SMILES	COc1cc2[C@@H]3[C@@H](CC=C4[C@H]3N(C)CC4)OC(=O)c2cc1O
InChI	1/C17H19NO4/c1-18-6-5-9-3-4-13-15(16(9)18)10-8-14(21-2)12(19)7-11(10)17(20)22-13/h3,7-8,13,15-16,19H,4-6H2,1-2H3
InChI_3D	1S/C17H19NO4/c1-18-6-5-9-3-4-13-15(16(9)18)10-8-14(21-2)12(19)7-11(10)17(20)22-13/h3,7-8,13,15-16,19H,4-6H2,1-2H3/t13-,15-,16-/m1/s1
AuxInfo	1/0/N:16,17,7,10,11,12,1,2,9,4,3,5,15,6,13,14,8,18,21,19,22,20/rA:41cCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;d7;s7;s9;s11;s4;s9s13;s10s13;;;s12s14s16;d8;s8s15;s5;s6s17;s1;s2;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s21;/rC:;1,-1.7321,0;-.5,-.866,0;0,-1.7321,0;1,0,0;1.5,-.866,0;-1.5,-4.3301,0;-1.5,-.866,0;-.5,-4.3301,0;-2,-3.4641,0;.1691,-5.0733,0;1.0827,-4.6665,0;-.5,-2.5981,0;0,-3.4641,0;-1.5,-2.5981,0;1.7213,-3.0029,0;3.75,-1.7321,0;.9781,-3.672,0;-2,0,0;-2,-1.7321,0;1.5,.866,0;3.25,-.866,0;-.25,.433,0;1.25,-2.1651,0;-1.75,-4.7631,0;-2.383,-3.7855,0;-2.383,-3.1427,0;.4191,-5.5063,0;-.2354,-5.3672,0;1.5717,-4.5626,0;1.2372,-5.1421,0;-.75,-3.0311,0;.2939,-3.0596,0;-1.25,-2.1651,0;1.3867,-2.6313,0;2.0559,-3.3745,0;2.0929,-2.6683,0;3.317,-1.9821,0;4.183,-1.4821,0;4,-2.1651,0;1.25,1.299,0;
Duplicates	ChEBI31154_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31154_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31154_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31154_p0.sdf