CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104102_s0_p0 (4240)

Formula C₂₁H₂₉NO₃

MW 343.47

InChIKey QQVQBSXATXKAAM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.4777

PSA 53.71

MR 102.272

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.85402

PM7_Total_Energy_ev -4042.40611

PM7_Electronic_Energy_ev -32546.48411

PM7_Dipole_Debye 2.37924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.286

PM7_LUMO_Energy_ev 0.084

PM7_COSMO_Area_square_ang 397.26

PM7_COSMO_Volue_cubic_ang 452.39

PM7_Electron_Affinity_ev -0.084

PM7_Ionization_Energy_ev 8.286

PM7_Energy_Gap_ev 8.37

PM7_Global_Hardness_ev 4.185

PM7_Global_Softness_ev 0.23894862604540024

PM7_Chemical_Potential_ev -4.101

PM7_Electronigativity_ev 4.101

PM7_Back_Donation_Energy_ev -1.04625

PM7_Electrophilicity_ev 2.009343010752688

OPENEYE_Name (2~{S})-1-[2,5-dimethoxy-4-[3-(4-methoxyphenyl)propyl]phenyl]propan-2-amine

SMILES c1cc(ccc1CCCc2cc(c(cc2OC)CC(C)N)OC)OC

Canonical_SMILES COc1cc(C[C@@H](N)C)c(cc1CCCc1ccc(cc1)OC)OC

InChI 1/C21H29NO3/c1-15(22)12-18-14-20(24-3)17(13-21(18)25-4)7-5-6-16-8-10-19(23-2)11-9-16/h8-11,13-15H,5-7,12,22H2,1-4H3

InChI_3D 1S/C21H29NO3/c1-15(22)12-18-14-20(24-3)17(13-21(18)25-4)7-5-6-16-8-10-19(23-2)11-9-16/h8-11,13-15H,5-7,12,22H2,1-4H3/t15-/m0/s1

AuxInfo 1/0/N:13,14,15,16,20,17,18,1,2,3,4,19,5,6,21,7,8,9,10,11,12,22,23,24,25/E:(8,9)(10,11)/rA:54cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s6;s3d4;d6s8;s5d9;;;;;s7;s8;s9;s17s18;s13s19;s21;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8698,-4.5039,0;.8697,-5.5013,0;;0,-4,0;-.0001,-6.0052,0;0,2.0104,0;.8653,-4.5013,0;-.8743,-5.509,0;1.0087,-8.0007,0;-.866,3.5104,0;2.3781,-2.6241,0;-2.3871,-7.3862,0;0,-1,0;0,-3,0;.0043,-7.0051,0;0,-2,0;.0087,-8.0051,0;.0131,-9.0051,0;0,3.0104,0;2.3796,-3.6241,0;-2.3885,-6.3862,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3024,-4.2532,0;1.3034,-5.75,0;1.0109,-8.5007,0;1.0065,-7.5007,0;1.5087,-7.9985,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.8781,-2.6248,0;2.8781,-2.6233,0;2.3774,-2.1241,0;-1.8871,-7.3855,0;-2.8871,-7.3869,0;-2.3864,-7.8862,0;-.5,-1,0;.5,-1,0;.5,-3,0;-.5,-3,0;-.4957,-7.0073,0;.5043,-7.0029,0;-.5,-2,0;.5,-2,0;-.4913,-8.0073,0;-.4188,-9.257,0;.4472,-9.2532,0;

Duplicates CHEMBL104102_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104102_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104102_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104102_s0_p0.sdf

Formula	C₂₁H₂₉NO₃
MW	343.47
InChIKey	QQVQBSXATXKAAM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.4777
PSA	53.71
MR	102.272
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.85402
PM7_Total_Energy_ev	-4042.40611
PM7_Electronic_Energy_ev	-32546.48411
PM7_Dipole_Debye	2.37924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.286
PM7_LUMO_Energy_ev	0.084
PM7_COSMO_Area_square_ang	397.26
PM7_COSMO_Volue_cubic_ang	452.39
PM7_Electron_Affinity_ev	-0.084
PM7_Ionization_Energy_ev	8.286
PM7_Energy_Gap_ev	8.37
PM7_Global_Hardness_ev	4.185
PM7_Global_Softness_ev	0.23894862604540024
PM7_Chemical_Potential_ev	-4.101
PM7_Electronigativity_ev	4.101
PM7_Back_Donation_Energy_ev	-1.04625
PM7_Electrophilicity_ev	2.009343010752688
OPENEYE_Name	(2~{S})-1-[2,5-dimethoxy-4-[3-(4-methoxyphenyl)propyl]phenyl]propan-2-amine
SMILES	c1cc(ccc1CCCc2cc(c(cc2OC)CC(C)N)OC)OC
Canonical_SMILES	COc1cc(C[C@@H](N)C)c(cc1CCCc1ccc(cc1)OC)OC
InChI	1/C21H29NO3/c1-15(22)12-18-14-20(24-3)17(13-21(18)25-4)7-5-6-16-8-10-19(23-2)11-9-16/h8-11,13-15H,5-7,12,22H2,1-4H3
InChI_3D	1S/C21H29NO3/c1-15(22)12-18-14-20(24-3)17(13-21(18)25-4)7-5-6-16-8-10-19(23-2)11-9-16/h8-11,13-15H,5-7,12,22H2,1-4H3/t15-/m0/s1
AuxInfo	1/0/N:13,14,15,16,20,17,18,1,2,3,4,19,5,6,21,7,8,9,10,11,12,22,23,24,25/E:(8,9)(10,11)/rA:54cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s6;s3d4;d6s8;s5d9;;;;;s7;s8;s9;s17s18;s13s19;s21;s10s14;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8698,-4.5039,0;.8697,-5.5013,0;;0,-4,0;-.0001,-6.0052,0;0,2.0104,0;.8653,-4.5013,0;-.8743,-5.509,0;1.0087,-8.0007,0;-.866,3.5104,0;2.3781,-2.6241,0;-2.3871,-7.3862,0;0,-1,0;0,-3,0;.0043,-7.0051,0;0,-2,0;.0087,-8.0051,0;.0131,-9.0051,0;0,3.0104,0;2.3796,-3.6241,0;-2.3885,-6.3862,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3024,-4.2532,0;1.3034,-5.75,0;1.0109,-8.5007,0;1.0065,-7.5007,0;1.5087,-7.9985,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;1.8781,-2.6248,0;2.8781,-2.6233,0;2.3774,-2.1241,0;-1.8871,-7.3855,0;-2.8871,-7.3869,0;-2.3864,-7.8862,0;-.5,-1,0;.5,-1,0;.5,-3,0;-.5,-3,0;-.4957,-7.0073,0;.5043,-7.0029,0;-.5,-2,0;.5,-2,0;-.4913,-8.0073,0;-.4188,-9.257,0;.4472,-9.2532,0;
Duplicates	CHEMBL104102_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104102_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104102_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104102_s0_p0.sdf