CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195659_p0 (2538392)

Formula C₂₁H₂₅NO₂

MW 323.43

InChIKey ZWKQGXMTQWVLRT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 4.6897

PSA 41.49

MR 99.2617

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.99641

PM7_Total_Energy_ev -3693.35767

PM7_Electronic_Energy_ev -27872.78212

PM7_Dipole_Debye 2.57271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.461

PM7_LUMO_Energy_ev -0.216

PM7_COSMO_Area_square_ang 381.11

PM7_COSMO_Volue_cubic_ang 417.2

PM7_Electron_Affinity_ev 0.216

PM7_Ionization_Energy_ev 8.461

PM7_Energy_Gap_ev 8.245

PM7_Global_Hardness_ev 4.1225

PM7_Global_Softness_ev 0.2425712553062462

PM7_Chemical_Potential_ev -4.3385

PM7_Electronigativity_ev 4.3385

PM7_Back_Donation_Energy_ev -1.030625

PM7_Electrophilicity_ev 2.282908702243784

OPENEYE_Name 2,2-dimethyl-6-[(3-phenylpropylamino)methyl]chromen-7-ol

SMILES c1ccc(cc1)CCCNCc2cc3c(cc2O)OC(C=C3)(C)C

Canonical_SMILES Oc1cc2OC(C)(C)C=Cc2cc1CNCCCc1ccccc1

InChI 1/C21H25NO2/c1-21(2)11-10-17-13-18(19(23)14-20(17)24-21)15-22-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-14,22-23H,6,9,12,15H2,1-2H3

InChI_3D 1S/C21H25NO2/c1-21(2)11-10-17-13-18(19(23)14-20(17)24-21)15-22-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-14,22-23H,6,9,12,15H2,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,20,4,5,18,13,14,21,6,7,19,9,8,10,12,11,15,22,24,23/E:(1,2)(4,5)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;d7s8;s7d10;s8;d13;s14;s15;s15;s9;s10;s18;s20;s19s21;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;/rC:-1.7219,-7.0129,0;-2.5901,-6.5167,0;-.8551,-6.5141,0;-2.5916,-5.5115,0;-.8566,-5.5089,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;-1.7248,-5.0025,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-1.7263,-4.0025,0;-.8653,-.5013,0;-1.7277,-3.0025,0;-1.7292,-2.0025,0;-1.7306,-1.0025,0;2.6052,1.5109,0;-.8675,1.5031,0;-1.7212,-7.5129,0;-3.0224,-6.7679,0;-.4221,-6.7641,0;-3.0257,-5.2634,0;-.4232,-5.2596,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-2.2263,-4.0032,0;-1.2263,-4.0018,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.2277,-3.0032,0;-1.2277,-3.0018,0;-2.2292,-2.0032,0;-1.2292,-2.0018,0;-2.164,-.7531,0;-1.2998,1.2518,0;

Duplicates CHEMBL5195659_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195659_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195659_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195659_p0.sdf

Formula	C₂₁H₂₅NO₂
MW	323.43
InChIKey	ZWKQGXMTQWVLRT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	4.6897
PSA	41.49
MR	99.2617
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.99641
PM7_Total_Energy_ev	-3693.35767
PM7_Electronic_Energy_ev	-27872.78212
PM7_Dipole_Debye	2.57271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.461
PM7_LUMO_Energy_ev	-0.216
PM7_COSMO_Area_square_ang	381.11
PM7_COSMO_Volue_cubic_ang	417.2
PM7_Electron_Affinity_ev	0.216
PM7_Ionization_Energy_ev	8.461
PM7_Energy_Gap_ev	8.245
PM7_Global_Hardness_ev	4.1225
PM7_Global_Softness_ev	0.2425712553062462
PM7_Chemical_Potential_ev	-4.3385
PM7_Electronigativity_ev	4.3385
PM7_Back_Donation_Energy_ev	-1.030625
PM7_Electrophilicity_ev	2.282908702243784
OPENEYE_Name	2,2-dimethyl-6-[(3-phenylpropylamino)methyl]chromen-7-ol
SMILES	c1ccc(cc1)CCCNCc2cc3c(cc2O)OC(C=C3)(C)C
Canonical_SMILES	Oc1cc2OC(C)(C)C=Cc2cc1CNCCCc1ccccc1
InChI	1/C21H25NO2/c1-21(2)11-10-17-13-18(19(23)14-20(17)24-21)15-22-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-14,22-23H,6,9,12,15H2,1-2H3
InChI_3D	1S/C21H25NO2/c1-21(2)11-10-17-13-18(19(23)14-20(17)24-21)15-22-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,13-14,22-23H,6,9,12,15H2,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,20,4,5,18,13,14,21,6,7,19,9,8,10,12,11,15,22,24,23/E:(1,2)(4,5)(7,8)/rA:49nCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6;d7s8;s7d10;s8;d13;s14;s15;s15;s9;s10;s18;s20;s19s21;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;/rC:-1.7219,-7.0129,0;-2.5901,-6.5167,0;-.8551,-6.5141,0;-2.5916,-5.5115,0;-.8566,-5.5089,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;-1.7248,-5.0025,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-1.7263,-4.0025,0;-.8653,-.5013,0;-1.7277,-3.0025,0;-1.7292,-2.0025,0;-1.7306,-1.0025,0;2.6052,1.5109,0;-.8675,1.5031,0;-1.7212,-7.5129,0;-3.0224,-6.7679,0;-.4221,-6.7641,0;-3.0257,-5.2634,0;-.4232,-5.2596,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-2.2263,-4.0032,0;-1.2263,-4.0018,0;-.6147,-.9339,0;-1.1159,-.0686,0;-2.2277,-3.0032,0;-1.2277,-3.0018,0;-2.2292,-2.0032,0;-1.2292,-2.0018,0;-2.164,-.7531,0;-1.2998,1.2518,0;
Duplicates	CHEMBL5195659_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195659_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195659_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195659_p0.sdf