CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195029_p7 (2537693)

Formula C₂₃H₃₄NO₂

MW 356.53

InChIKey ICRCEAHDEAHTSC-SRRJXZJFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 14

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.15

logP 3.4825

PSA 44.9

MR 111.463

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.02326

PM7_Total_Energy_ev -4055.23606

PM7_Electronic_Energy_ev -34514.92655

PM7_Dipole_Debye 13.32806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.886

PM7_LUMO_Energy_ev -3.688

PM7_COSMO_Area_square_ang 427.46

PM7_COSMO_Volue_cubic_ang 490.89

PM7_Electron_Affinity_ev 3.688

PM7_Ionization_Energy_ev 11.886

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -7.787

PM7_Electronigativity_ev 7.787

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 7.396605147596975

OPENEYE_Name (~{R})-benzyl-[[2-hydroxy-4-(8-hydroxyoctyl)phenyl]methyl]-methyl-ammonium

SMILES c1ccc(cc1)C[NH+](C)Cc2ccc(cc2O)CCCCCCCCO

Canonical_SMILES OCCCCCCCCc1ccc(c(c1)O)C[N@@H+](Cc1ccccc1)C

InChI 1/C23H33NO2/c1-24(18-21-12-8-6-9-13-21)19-22-15-14-20(17-23(22)26)11-7-4-2-3-5-10-16-25/h6,8-9,12-15,17,25-26H,2-5,7,10-11,16,18-19H2,1H3/p+1/fC23H34NO2/h24H/q+1

InChI_3D 1S/C23H33NO2/c1-24(18-21-12-8-6-9-13-21)19-22-15-14-20(17-23(22)26)11-7-4-2-3-5-10-16-25/h6,8-9,12-15,17,25-26H,2-5,7,10-11,16,18-19H2,1H3/p+1

AuxInfo 1/1/N:13,19,20,18,21,1,17,2,3,22,14,4,5,6,7,23,8,15,16,10,9,11,12,24,26,25/E:(8,9)(12,13)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s10;s9;s11;s14;s17;s18;s19;s20;s21;s22;s13s15s16;s12;s23;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8721,7.5105,0;-.872,6.5104,0;.8631,7.5155,0;0,2.0104,0;-.0089,8.0155,0;0,6.0104,0;.872,6.5104,0;-1,4.0104,0;-.0133,9.0155,0;0,3.0104,0;0,5.0104,0;-.0177,10.0155,0;-.0221,11.0155,0;-.0266,12.0155,0;-.031,13.0155,0;-.0354,14.0155,0;-.0398,15.0155,0;-.0442,16.0155,0;0,4.0104,0;1.7395,6.013,0;-.0486,17.0154,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3058,7.7592,0;-1.3046,6.2598,0;1.2946,7.7681,0;-1,4.5104,0;-1,3.5104,0;-1.5,4.0104,0;.4866,9.0177,0;-.5133,9.0133,0;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;.4822,10.0177,0;-.5177,10.0133,0;.4778,11.0177,0;-.5221,11.0133,0;.4734,12.0177,0;-.5265,12.0133,0;.469,13.0177,0;-.5309,13.0133,0;.4646,14.0177,0;-.5354,14.0133,0;.4602,15.0177,0;-.5398,15.0133,0;.4558,16.0177,0;-.5442,16.0133,0;1.7409,5.513,0;.3833,17.2674,0;.5,4.0104,0;

Duplicates CHEMBL5195029_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195029_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195029_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195029_p7.sdf

Formula	C₂₃H₃₄NO₂
MW	356.53
InChIKey	ICRCEAHDEAHTSC-SRRJXZJFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	14
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.15
logP	3.4825
PSA	44.9
MR	111.463
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.02326
PM7_Total_Energy_ev	-4055.23606
PM7_Electronic_Energy_ev	-34514.92655
PM7_Dipole_Debye	13.32806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.886
PM7_LUMO_Energy_ev	-3.688
PM7_COSMO_Area_square_ang	427.46
PM7_COSMO_Volue_cubic_ang	490.89
PM7_Electron_Affinity_ev	3.688
PM7_Ionization_Energy_ev	11.886
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-7.787
PM7_Electronigativity_ev	7.787
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	7.396605147596975
OPENEYE_Name	(~{R})-benzyl-[[2-hydroxy-4-(8-hydroxyoctyl)phenyl]methyl]-methyl-ammonium
SMILES	c1ccc(cc1)C[NH+](C)Cc2ccc(cc2O)CCCCCCCCO
Canonical_SMILES	OCCCCCCCCc1ccc(c(c1)O)C[N@@H+](Cc1ccccc1)C
InChI	1/C23H33NO2/c1-24(18-21-12-8-6-9-13-21)19-22-15-14-20(17-23(22)26)11-7-4-2-3-5-10-16-25/h6,8-9,12-15,17,25-26H,2-5,7,10-11,16,18-19H2,1H3/p+1/fC23H34NO2/h24H/q+1
InChI_3D	1S/C23H33NO2/c1-24(18-21-12-8-6-9-13-21)19-22-15-14-20(17-23(22)26)11-7-4-2-3-5-10-16-25/h6,8-9,12-15,17,25-26H,2-5,7,10-11,16,18-19H2,1H3/p+1
AuxInfo	1/1/N:13,19,20,18,21,1,17,2,3,22,14,4,5,6,7,23,8,15,16,10,9,11,12,24,26,25/E:(8,9)(12,13)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s10;s9;s11;s14;s17;s18;s19;s20;s21;s22;s13s15s16;s12;s23;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8721,7.5105,0;-.872,6.5104,0;.8631,7.5155,0;0,2.0104,0;-.0089,8.0155,0;0,6.0104,0;.872,6.5104,0;-1,4.0104,0;-.0133,9.0155,0;0,3.0104,0;0,5.0104,0;-.0177,10.0155,0;-.0221,11.0155,0;-.0266,12.0155,0;-.031,13.0155,0;-.0354,14.0155,0;-.0398,15.0155,0;-.0442,16.0155,0;0,4.0104,0;1.7395,6.013,0;-.0486,17.0154,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3058,7.7592,0;-1.3046,6.2598,0;1.2946,7.7681,0;-1,4.5104,0;-1,3.5104,0;-1.5,4.0104,0;.4866,9.0177,0;-.5133,9.0133,0;-.5,3.0104,0;.5,3.0104,0;-.5,5.0104,0;.5,5.0104,0;.4822,10.0177,0;-.5177,10.0133,0;.4778,11.0177,0;-.5221,11.0133,0;.4734,12.0177,0;-.5265,12.0133,0;.469,13.0177,0;-.5309,13.0133,0;.4646,14.0177,0;-.5354,14.0133,0;.4602,15.0177,0;-.5398,15.0133,0;.4558,16.0177,0;-.5442,16.0133,0;1.7409,5.513,0;.3833,17.2674,0;.5,4.0104,0;
Duplicates	CHEMBL5195029_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195029_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195029_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195029_p7.sdf