CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190322_p0 (2532525)

Formula C₂₃H₃₁NO₄

MW 385.5

InChIKey VCDIVCNMGVREFO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 3.9557

PSA 51.16

MR 114.188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.72356

PM7_Total_Energy_ev -4609.35769

PM7_Electronic_Energy_ev -36842.61079

PM7_Dipole_Debye 2.51847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev -0.247

PM7_COSMO_Area_square_ang 445.22

PM7_COSMO_Volue_cubic_ang 505.29

PM7_Electron_Affinity_ev 0.247

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -4.3585

PM7_Electronigativity_ev 4.3585

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 2.310169311686732

OPENEYE_Name (2~{R})-1-(diethylamino)-3-[4-[(~{E})-2-(3,5-dimethoxyphenyl)vinyl]phenoxy]propan-2-ol

SMILES c1cc(ccc1C=Cc2cc(cc(c2)OC)OC)OCC(CN(CC)CC)O

Canonical_SMILES CCN(C[C@H](COc1ccc(cc1)/C=C/c1cc(OC)cc(c1)OC)O)CC

InChI 1/C23H31NO4/c1-5-24(6-2)16-20(25)17-28-21-11-9-18(10-12-21)7-8-19-13-22(26-3)15-23(14-19)27-4/h7-15,20,25H,5-6,16-17H2,1-4H3

InChI_3D 1S/C23H31NO4/c1-5-24(6-2)16-20(25)17-28-21-11-9-18(10-12-21)7-8-19-13-22(26-3)15-23(14-19)27-4/h7-15,20,25H,5-6,16-17H2,1-4H3/b8-7+/t20-/m1/s1

AuxInfo 1/0/N:15,16,17,18,19,20,13,14,1,2,3,4,5,6,7,21,22,8,9,23,10,11,12,24,25,26,27,28/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(22,23)(26,27)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9w13;;;;;s15;s16;;;s21s22;s19s20s21;s23;s11s17;s12s18;s10s22;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0007,-3.0013,0;-1.7358,-3.0039,0;-.8661,-4.5052,0;;-.866,-2.5,0;0,2.0104,0;.0037,-4.0013,0;-1.7403,-4.009,0;0,-1,0;-.866,-1.5,0;-3.4641,7.0104,0;-5.1962,4.0104,0;.874,-5.4988,0;-3.4723,-4.0115,0;-3.4641,6.0104,0;-4.3301,4.5104,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-2.2321,3.1444,0;.8711,-4.4988,0;-2.6056,-4.5103,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.432,-2.7506,0;-2.1685,-2.7532,0;-.8639,-5.0052,0;.433,-1.25,0;-1.299,-1.25,0;-2.9641,7.0104,0;-3.9641,7.0104,0;-3.4641,7.5104,0;-5.4462,4.4434,0;-4.9462,3.5774,0;-5.6292,3.7604,0;.374,-5.5002,0;1.374,-5.4973,0;.8755,-5.9988,0;-3.223,-3.5781,0;-3.7217,-4.4449,0;-3.9057,-3.7621,0;-3.9641,6.0104,0;-2.9641,6.0104,0;-4.0801,4.0774,0;-4.5801,4.9434,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.116,3.0774,0;-.616,3.9434,0;-1.4821,4.4434,0;-2.7321,3.1444,0;

Duplicates CHEMBL5190322_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190322_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190322_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190322_p0.sdf

Formula	C₂₃H₃₁NO₄
MW	385.5
InChIKey	VCDIVCNMGVREFO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	3.9557
PSA	51.16
MR	114.188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.72356
PM7_Total_Energy_ev	-4609.35769
PM7_Electronic_Energy_ev	-36842.61079
PM7_Dipole_Debye	2.51847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	-0.247
PM7_COSMO_Area_square_ang	445.22
PM7_COSMO_Volue_cubic_ang	505.29
PM7_Electron_Affinity_ev	0.247
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-4.3585
PM7_Electronigativity_ev	4.3585
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	2.310169311686732
OPENEYE_Name	(2~{R})-1-(diethylamino)-3-[4-[(~{E})-2-(3,5-dimethoxyphenyl)vinyl]phenoxy]propan-2-ol
SMILES	c1cc(ccc1C=Cc2cc(cc(c2)OC)OC)OCC(CN(CC)CC)O
Canonical_SMILES	CCN(C[C@H](COc1ccc(cc1)/C=C/c1cc(OC)cc(c1)OC)O)CC
InChI	1/C23H31NO4/c1-5-24(6-2)16-20(25)17-28-21-11-9-18(10-12-21)7-8-19-13-22(26-3)15-23(14-19)27-4/h7-15,20,25H,5-6,16-17H2,1-4H3
InChI_3D	1S/C23H31NO4/c1-5-24(6-2)16-20(25)17-28-21-11-9-18(10-12-21)7-8-19-13-22(26-3)15-23(14-19)27-4/h7-15,20,25H,5-6,16-17H2,1-4H3/b8-7+/t20-/m1/s1
AuxInfo	1/0/N:15,16,17,18,19,20,13,14,1,2,3,4,5,6,7,21,22,8,9,23,10,11,12,24,25,26,27,28/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)(22,23)(26,27)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9w13;;;;;s15;s16;;;s21s22;s19s20s21;s23;s11s17;s12s18;s10s22;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0007,-3.0013,0;-1.7358,-3.0039,0;-.8661,-4.5052,0;;-.866,-2.5,0;0,2.0104,0;.0037,-4.0013,0;-1.7403,-4.009,0;0,-1,0;-.866,-1.5,0;-3.4641,7.0104,0;-5.1962,4.0104,0;.874,-5.4988,0;-3.4723,-4.0115,0;-3.4641,6.0104,0;-4.3301,4.5104,0;-2.5981,4.5104,0;-.866,3.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-2.2321,3.1444,0;.8711,-4.4988,0;-2.6056,-4.5103,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.432,-2.7506,0;-2.1685,-2.7532,0;-.8639,-5.0052,0;.433,-1.25,0;-1.299,-1.25,0;-2.9641,7.0104,0;-3.9641,7.0104,0;-3.4641,7.5104,0;-5.4462,4.4434,0;-4.9462,3.5774,0;-5.6292,3.7604,0;.374,-5.5002,0;1.374,-5.4973,0;.8755,-5.9988,0;-3.223,-3.5781,0;-3.7217,-4.4449,0;-3.9057,-3.7621,0;-3.9641,6.0104,0;-2.9641,6.0104,0;-4.0801,4.0774,0;-4.5801,4.9434,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-1.116,3.0774,0;-.616,3.9434,0;-1.4821,4.4434,0;-2.7321,3.1444,0;
Duplicates	CHEMBL5190322_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190322_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190322_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190322_p0.sdf