CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10084_p0 (4637)

Formula C₂₁H₂₅NO₄

MW 355.43

InChIKey YOAUKNYXWBTMMF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

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 3.2

logP 3.3144

PSA 40.16

MR 103.992

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.67852

PM7_Total_Energy_ev -4282.40827

PM7_Electronic_Energy_ev -34655.35672

PM7_Dipole_Debye 0.9688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.75

PM7_LUMO_Energy_ev 0.056

PM7_COSMO_Area_square_ang 373.07

PM7_COSMO_Volue_cubic_ang 428.13

PM7_Electron_Affinity_ev -0.056

PM7_Ionization_Energy_ev 8.75

PM7_Energy_Gap_ev 8.806

PM7_Global_Hardness_ev 4.403

PM7_Global_Softness_ev 0.2271178741766977

PM7_Chemical_Potential_ev -4.347

PM7_Electronigativity_ev 4.347

PM7_Back_Donation_Energy_ev -1.10075

PM7_Electrophilicity_ev 2.145856120826709

OPENEYE_Name (7~{R},13~{a}~{S})-2,3,10,11-tetramethoxy-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[3,2-a]isoquinoline

SMILES c1c2c(cc(c1OC)OC)CN3CCc4cc(c(cc4C3C2)OC)OC

Canonical_SMILES COc1cc2C[C@@H]3N(Cc2cc1OC)CCc1c3cc(OC)c(c1)OC

InChI 1/C21H25NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h8-11,17H,5-7,12H2,1-4H3

InChI_3D 1S/C21H25NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h8-11,17H,5-7,12H2,1-4H3/t17-/m0/s1

AuxInfo 1/0/N:19,18,20,21,13,16,14,2,1,3,4,15,6,5,7,8,17,10,9,11,12,22,24,23,25,26/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3s5;d4s6;s1;s2;s3d9;s4d10;s6;s5;s7;s13;s8s14;;;;;s15s16s17;s9s18;s10s19;s11s20;s12s21;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-5.2449,-.9818,0;-.0106,-1.0132,0;-5.2449,-2.9996,0;-1.7588,.0143,0;-4.3742,-1.4914,0;-.8877,-1.5106,0;-4.3785,-2.5002,0;-1.7617,-.9968,0;-6.1156,-1.4914,0;;-6.1156,-2.5002,0;-.874,.5136,0;-.8964,-2.5132,0;-3.5031,-.9878,0;-3.5117,-3.0056,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-7.8476,-1.4965,0;.8796,1.4921,0;-6.9795,-4.0014,0;-1.7269,2.0211,0;-2.6355,-2.5051,0;-6.9831,-.994,0;.8705,.4921,0;-6.9809,-3.0014,0;-.8652,1.5136,0;-5.2449,-.4818,0;.4201,-1.2671,0;-5.2444,-3.4996,0;-2.1902,.267,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-3.192,-3.3901,0;-3.8348,-3.3872,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-7.5964,-1.9288,0;-8.0989,-1.0643,0;-8.2799,-1.7478,0;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-6.4795,-4.0007,0;-7.4795,-4.0021,0;-6.9788,-4.5014,0;-1.9806,1.5903,0;-1.4731,2.4519,0;-2.1577,2.2749,0;

Duplicates ChEBI10084_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10084_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10084_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10084_p0.sdf

Formula	C₂₁H₂₅NO₄
MW	355.43
InChIKey	YOAUKNYXWBTMMF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
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	3.2
logP	3.3144
PSA	40.16
MR	103.992
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.67852
PM7_Total_Energy_ev	-4282.40827
PM7_Electronic_Energy_ev	-34655.35672
PM7_Dipole_Debye	0.9688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.75
PM7_LUMO_Energy_ev	0.056
PM7_COSMO_Area_square_ang	373.07
PM7_COSMO_Volue_cubic_ang	428.13
PM7_Electron_Affinity_ev	-0.056
PM7_Ionization_Energy_ev	8.75
PM7_Energy_Gap_ev	8.806
PM7_Global_Hardness_ev	4.403
PM7_Global_Softness_ev	0.2271178741766977
PM7_Chemical_Potential_ev	-4.347
PM7_Electronigativity_ev	4.347
PM7_Back_Donation_Energy_ev	-1.10075
PM7_Electrophilicity_ev	2.145856120826709
OPENEYE_Name	(7~{R},13~{a}~{S})-2,3,10,11-tetramethoxy-6,8,13,13~{a}-tetrahydro-5~{H}-isoquinolino[3,2-a]isoquinoline
SMILES	c1c2c(cc(c1OC)OC)CN3CCc4cc(c(cc4C3C2)OC)OC
Canonical_SMILES	COc1cc2C[C@@H]3N(Cc2cc1OC)CCc1c3cc(OC)c(c1)OC
InChI	1/C21H25NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h8-11,17H,5-7,12H2,1-4H3
InChI_3D	1S/C21H25NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h8-11,17H,5-7,12H2,1-4H3/t17-/m0/s1
AuxInfo	1/0/N:19,18,20,21,13,16,14,2,1,3,4,15,6,5,7,8,17,10,9,11,12,22,24,23,25,26/rA:51cCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3s5;d4s6;s1;s2;s3d9;s4d10;s6;s5;s7;s13;s8s14;;;;;s15s16s17;s9s18;s10s19;s11s20;s12s21;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:-5.2449,-.9818,0;-.0106,-1.0132,0;-5.2449,-2.9996,0;-1.7588,.0143,0;-4.3742,-1.4914,0;-.8877,-1.5106,0;-4.3785,-2.5002,0;-1.7617,-.9968,0;-6.1156,-1.4914,0;;-6.1156,-2.5002,0;-.874,.5136,0;-.8964,-2.5132,0;-3.5031,-.9878,0;-3.5117,-3.0056,0;-1.771,-3.0096,0;-2.6308,-1.4988,0;-7.8476,-1.4965,0;.8796,1.4921,0;-6.9795,-4.0014,0;-1.7269,2.0211,0;-2.6355,-2.5051,0;-6.9831,-.994,0;.8705,.4921,0;-6.9809,-3.0014,0;-.8652,1.5136,0;-5.2449,-.4818,0;.4201,-1.2671,0;-5.2444,-3.4996,0;-2.1902,.267,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-3.8238,-.6042,0;-3.1802,-.6061,0;-3.192,-3.3901,0;-3.8348,-3.3872,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;-2.1983,-1.7498,0;-7.5964,-1.9288,0;-8.0989,-1.0643,0;-8.2799,-1.7478,0;.3796,1.4966,0;1.3796,1.4875,0;.8841,1.9921,0;-6.4795,-4.0007,0;-7.4795,-4.0021,0;-6.9788,-4.5014,0;-1.9806,1.5903,0;-1.4731,2.4519,0;-2.1577,2.2749,0;
Duplicates	ChEBI10084_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10084_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10084_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10084_p0.sdf