CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI249982 (108697)

Formula C₂₂H₂₁NO₃

MW 347.41

InChIKey MDMWHKZANMNXTF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 4.2399

PSA 59.16

MR 101.332

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.42376

PM7_Total_Energy_ev -4057.47291

PM7_Electronic_Energy_ev -33569.84894

PM7_Dipole_Debye 6.61792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -0.166

PM7_COSMO_Area_square_ang 352.68

PM7_COSMO_Volue_cubic_ang 431.86

PM7_Electron_Affinity_ev 0.166

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 8.889

PM7_Global_Hardness_ev 4.4445

PM7_Global_Softness_ev 0.22499718753515582

PM7_Chemical_Potential_ev -4.6105

PM7_Electronigativity_ev 4.6105

PM7_Back_Donation_Energy_ev -1.111125

PM7_Electrophilicity_ev 2.3913500112498594

OPENEYE_Name methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1~{H}-pyrrole-3-carboxylate

SMILES c1ccc(cc1)Cc2ccccc2C(=O)c3c(c([nH]c3C)C)C(=O)OC

Canonical_SMILES COC(=O)c1c(C)[nH]c(c1C(=O)c1ccccc1Cc1ccccc1)C

InChI 1/C22H21NO3/c1-14-19(20(15(2)23-14)22(25)26-3)21(24)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,23H,13H2,1-3H3

InChI_3D 1S/C22H21NO3/c1-14-19(20(15(2)23-14)22(25)26-3)21(24)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,23H,13H2,1-3H3

AuxInfo 1/0/N:19,20,21,1,3,4,5,2,7,8,9,6,22,15,16,13,14,10,11,12,17,18,23,24,25,26/E:(5,6)(9,10)/rA:47nCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;s11;d7s8;d9s10;d11;d12;s10s11;s12;s15;s16;;s13s14;s15s16;d17;d18;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;/rC:-1.303,-5.1078,0;-3.7284,.4029,0;-.7094,-4.303,0;-2.2974,-5.0019,0;-4.3219,-.4019,0;-2.734,.297,0;-1.1143,-3.3829,0;-2.7023,-4.0819,0;-3.917,-1.322,0;-2.329,-.623,0;;1.0015,0,0;-2.1128,-3.2677,0;-2.9185,-1.4372,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.1698,-1.5161,0;-2.5157,-2.3525,0;.5008,1.5426,0;-.1833,-1.7223,0;1.1805,-1.7228,0;2.583,-.7064,0;-1.1015,-5.5654,0;-3.9298,.8605,0;-.2124,-4.3581,0;-2.5924,-5.4056,0;-4.8189,-.3468,0;-2.4389,.7007,0;-.8175,-2.9806,0;-3.1995,-4.029,0;-4.2138,-1.7243,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;3.5746,-1.2227,0;2.7649,-1.8095,0;3.4632,-1.921,0;-2.058,-2.151,0;-2.9733,-2.5539,0;.5,2.0426,0;

Duplicates ChEBI249982

mol2_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000249750-0000249999/ChEBI249982.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000249750-0000249999/ChEBI249982.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000249750-0000249999/ChEBI249982.sdf

Formula	C₂₂H₂₁NO₃
MW	347.41
InChIKey	MDMWHKZANMNXTF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	4.2399
PSA	59.16
MR	101.332
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.42376
PM7_Total_Energy_ev	-4057.47291
PM7_Electronic_Energy_ev	-33569.84894
PM7_Dipole_Debye	6.61792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-0.166
PM7_COSMO_Area_square_ang	352.68
PM7_COSMO_Volue_cubic_ang	431.86
PM7_Electron_Affinity_ev	0.166
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	8.889
PM7_Global_Hardness_ev	4.4445
PM7_Global_Softness_ev	0.22499718753515582
PM7_Chemical_Potential_ev	-4.6105
PM7_Electronigativity_ev	4.6105
PM7_Back_Donation_Energy_ev	-1.111125
PM7_Electrophilicity_ev	2.3913500112498594
OPENEYE_Name	methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1~{H}-pyrrole-3-carboxylate
SMILES	c1ccc(cc1)Cc2ccccc2C(=O)c3c(c([nH]c3C)C)C(=O)OC
Canonical_SMILES	COC(=O)c1c(C)[nH]c(c1C(=O)c1ccccc1Cc1ccccc1)C
InChI	1/C22H21NO3/c1-14-19(20(15(2)23-14)22(25)26-3)21(24)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,23H,13H2,1-3H3
InChI_3D	1S/C22H21NO3/c1-14-19(20(15(2)23-14)22(25)26-3)21(24)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,23H,13H2,1-3H3
AuxInfo	1/0/N:19,20,21,1,3,4,5,2,7,8,9,6,22,15,16,13,14,10,11,12,17,18,23,24,25,26/E:(5,6)(9,10)/rA:47nCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;s11;d7s8;d9s10;d11;d12;s10s11;s12;s15;s16;;s13s14;s15s16;d17;d18;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;/rC:-1.303,-5.1078,0;-3.7284,.4029,0;-.7094,-4.303,0;-2.2974,-5.0019,0;-4.3219,-.4019,0;-2.734,.297,0;-1.1143,-3.3829,0;-2.7023,-4.0819,0;-3.917,-1.322,0;-2.329,-.623,0;;1.0015,0,0;-2.1128,-3.2677,0;-2.9185,-1.4372,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.1698,-1.5161,0;-2.5157,-2.3525,0;.5008,1.5426,0;-.1833,-1.7223,0;1.1805,-1.7228,0;2.583,-.7064,0;-1.1015,-5.5654,0;-3.9298,.8605,0;-.2124,-4.3581,0;-2.5924,-5.4056,0;-4.8189,-.3468,0;-2.4389,.7007,0;-.8175,-2.9806,0;-3.1995,-4.029,0;-4.2138,-1.7243,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;3.5746,-1.2227,0;2.7649,-1.8095,0;3.4632,-1.921,0;-2.058,-2.151,0;-2.9733,-2.5539,0;.5,2.0426,0;
Duplicates	ChEBI249982
mol2_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000249750-0000249999/ChEBI249982.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000249750-0000249999/ChEBI249982.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000200000-0000249999/Compound-0000249750-0000249999/ChEBI249982.sdf