CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185378_s0_p7_t0 (2527164)

Formula C₃₂H₃₄N₃O₃

MW 508.64

InChIKey WCSCAJOENTXFBE-FYKBDPBYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.52

logP 4.5879

PSA 78.41

MR 155.863

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.25934

PM7_Total_Energy_ev -5824.5756

PM7_Electronic_Energy_ev -58883.35645

PM7_Dipole_Debye 15.60455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.569

PM7_LUMO_Energy_ev -3.735

PM7_COSMO_Area_square_ang 493.55

PM7_COSMO_Volue_cubic_ang 644.65

PM7_Electron_Affinity_ev 3.735

PM7_Ionization_Energy_ev 10.569

PM7_Energy_Gap_ev 6.834

PM7_Global_Hardness_ev 3.417

PM7_Global_Softness_ev 0.292654375182909

PM7_Chemical_Potential_ev -7.152

PM7_Electronigativity_ev 7.152

PM7_Back_Donation_Energy_ev -0.85425

PM7_Electrophilicity_ev 7.484797190517998

OPENEYE_Name [(1~{R},3~{S})-1-benzylpyrrolidin-3-yl]-[(~{Z})-3-[4-(hydroxycarbamoyl)phenyl]-2-(1-naphthyloxymethyl)allyl]ammonium

SMILES c1ccc(cc1)CN2CCC(C2)[NH2+]CC(=Cc3ccc(cc3)C(=O)NO)COc4cccc5c4cccc5

Canonical_SMILES ONC(=O)c1ccc(cc1)/C=C(COc1cccc2c1cccc2)/C[NH2+][C@H]1CCN(C1)Cc1ccccc1

InChI 1/C32H33N3O3/c36-32(34-37)28-15-13-24(14-16-28)19-26(23-38-31-12-6-10-27-9-4-5-11-30(27)31)20-33-29-17-18-35(22-29)21-25-7-2-1-3-8-25/h1-16,19,29,33,37H,17-18,20-23H2,(H,34,36)/p+1/fC32H34N3O3/h33-34H/q+1

InChI_3D 1S/C32H33N3O3/c36-32(34-37)28-15-13-24(14-16-28)19-26(23-38-31-12-6-10-27-9-4-5-11-30(27)31)20-33-29-17-18-35(22-29)21-25-7-2-1-3-8-25/h1-16,19,29,33,37H,17-18,20-23H2,(H,34,36)/p+1/b26-19-/t29-/m0/s1

AuxInfo 1/1/N:1,4,5,2,3,6,14,15,7,9,8,16,10,11,12,13,26,27,23,31,30,28,32,19,21,25,17,20,29,18,22,24,35,34,33,36,37,38/E:(2,3)(7,8)(13,14)(15,16)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;;;d10;s11;s4;d5;s6;d7s9;d8s17;s10d11;s12d13;d14s15;d16s18;s19;s20;w23;;s26;;s26s28;s21;s25;s25;s27s28s30;s24;s29s31;d24;s34;s22s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s26;s26;s27;s27;s28;s28;s29;s30;s30;s31;s31;s32;s32;s34;s35;s37;s35;/rC:.4947,5.553,0;9.0046,2.7211,0;8.0206,2.9292,0;1.3629,5.0568,0;-.3721,5.0542,0;8.2836,-.678,0;9.312,1.769,0;7.3443,2.1851,0;8.954,.0705,0;4.113,-3.9864,0;2.8255,-2.8234,0;3.4392,-4.7324,0;2.1517,-3.5693,0;1.3645,4.0516,0;-.3705,4.049,0;7.2999,-.4687,0;8.6452,1.0216,0;7.6615,1.2309,0;3.8027,-3.0357,0;2.4551,-4.5276,0;.4977,3.5426,0;6.9868,.4891,0;4.9758,-1.7371,0;1.7848,-5.2697,0;4.6683,-.7856,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.4993,2.5426,0;3.6905,-.5761,0;5.3386,-.0435,0;.5008,1.5426,0;2.0923,-6.2212,0;2.7127,-.3666,0;.807,-5.0602,0;1.4219,-6.9633,0;6.0089,.6986,0;.4939,6.053,0;9.3393,3.0926,0;7.867,3.405,0;1.7952,5.3081,0;-.8051,5.3041,0;8.4386,-1.1534,0;9.8013,1.6658,0;6.8551,2.2885,0;9.4432,-.0329,0;4.602,-4.0905,0;2.6724,-2.3474,0;3.5943,-5.2077,0;1.6631,-3.4632,0;1.7986,3.8036,0;-.8039,3.7996,0;6.9656,-.8406,0;5.4647,-1.8419,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;.9993,2.5434,0;-.0007,2.5418,0;3.5857,-1.065,0;3.7952,-.0872,0;4.9676,.2917,0;5.7097,-.3787,0;2.5812,-6.326,0;2.8174,.1223,0;1.5757,-7.4391,0;2.6079,-.8555,0;

Duplicates CHEMBL5185378_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185378_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185378_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185378_s0_p7_t0.sdf

Formula	C₃₂H₃₄N₃O₃
MW	508.64
InChIKey	WCSCAJOENTXFBE-FYKBDPBYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.52
logP	4.5879
PSA	78.41
MR	155.863
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.25934
PM7_Total_Energy_ev	-5824.5756
PM7_Electronic_Energy_ev	-58883.35645
PM7_Dipole_Debye	15.60455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.569
PM7_LUMO_Energy_ev	-3.735
PM7_COSMO_Area_square_ang	493.55
PM7_COSMO_Volue_cubic_ang	644.65
PM7_Electron_Affinity_ev	3.735
PM7_Ionization_Energy_ev	10.569
PM7_Energy_Gap_ev	6.834
PM7_Global_Hardness_ev	3.417
PM7_Global_Softness_ev	0.292654375182909
PM7_Chemical_Potential_ev	-7.152
PM7_Electronigativity_ev	7.152
PM7_Back_Donation_Energy_ev	-0.85425
PM7_Electrophilicity_ev	7.484797190517998
OPENEYE_Name	[(1~{R},3~{S})-1-benzylpyrrolidin-3-yl]-[(~{Z})-3-[4-(hydroxycarbamoyl)phenyl]-2-(1-naphthyloxymethyl)allyl]ammonium
SMILES	c1ccc(cc1)CN2CCC(C2)[NH2+]CC(=Cc3ccc(cc3)C(=O)NO)COc4cccc5c4cccc5
Canonical_SMILES	ONC(=O)c1ccc(cc1)/C=C(COc1cccc2c1cccc2)/C[NH2+][C@H]1CCN(C1)Cc1ccccc1
InChI	1/C32H33N3O3/c36-32(34-37)28-15-13-24(14-16-28)19-26(23-38-31-12-6-10-27-9-4-5-11-30(27)31)20-33-29-17-18-35(22-29)21-25-7-2-1-3-8-25/h1-16,19,29,33,37H,17-18,20-23H2,(H,34,36)/p+1/fC32H34N3O3/h33-34H/q+1
InChI_3D	1S/C32H33N3O3/c36-32(34-37)28-15-13-24(14-16-28)19-26(23-38-31-12-6-10-27-9-4-5-11-30(27)31)20-33-29-17-18-35(22-29)21-25-7-2-1-3-8-25/h1-16,19,29,33,37H,17-18,20-23H2,(H,34,36)/p+1/b26-19-/t29-/m0/s1
AuxInfo	1/1/N:1,4,5,2,3,6,14,15,7,9,8,16,10,11,12,13,26,27,23,31,30,28,32,19,21,25,17,20,29,18,22,24,35,34,33,36,37,38/E:(2,3)(7,8)(13,14)(15,16)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;d6;;;d10;s11;s4;d5;s6;d7s9;d8s17;s10d11;s12d13;d14s15;d16s18;s19;s20;w23;;s26;;s26s28;s21;s25;s25;s27s28s30;s24;s29s31;d24;s34;s22s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s26;s26;s27;s27;s28;s28;s29;s30;s30;s31;s31;s32;s32;s34;s35;s37;s35;/rC:.4947,5.553,0;9.0046,2.7211,0;8.0206,2.9292,0;1.3629,5.0568,0;-.3721,5.0542,0;8.2836,-.678,0;9.312,1.769,0;7.3443,2.1851,0;8.954,.0705,0;4.113,-3.9864,0;2.8255,-2.8234,0;3.4392,-4.7324,0;2.1517,-3.5693,0;1.3645,4.0516,0;-.3705,4.049,0;7.2999,-.4687,0;8.6452,1.0216,0;7.6615,1.2309,0;3.8027,-3.0357,0;2.4551,-4.5276,0;.4977,3.5426,0;6.9868,.4891,0;4.9758,-1.7371,0;1.7848,-5.2697,0;4.6683,-.7856,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;.4993,2.5426,0;3.6905,-.5761,0;5.3386,-.0435,0;.5008,1.5426,0;2.0923,-6.2212,0;2.7127,-.3666,0;.807,-5.0602,0;1.4219,-6.9633,0;6.0089,.6986,0;.4939,6.053,0;9.3393,3.0926,0;7.867,3.405,0;1.7952,5.3081,0;-.8051,5.3041,0;8.4386,-1.1534,0;9.8013,1.6658,0;6.8551,2.2885,0;9.4432,-.0329,0;4.602,-4.0905,0;2.6724,-2.3474,0;3.5943,-5.2077,0;1.6631,-3.4632,0;1.7986,3.8036,0;-.8039,3.7996,0;6.9656,-.8406,0;5.4647,-1.8419,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;.9993,2.5434,0;-.0007,2.5418,0;3.5857,-1.065,0;3.7952,-.0872,0;4.9676,.2917,0;5.7097,-.3787,0;2.5812,-6.326,0;2.8174,.1223,0;1.5757,-7.4391,0;2.6079,-.8555,0;
Duplicates	CHEMBL5185378_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185378_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185378_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185378_s0_p7_t0.sdf