CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191041 (2533312)

Formula C₂₈H₂₅N₃O₄

MW 467.52

InChIKey YPUVFSZTVJYXEY-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 3.7668

PSA 88.6

MR 132.679

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.8199

PM7_Total_Energy_ev -5514.92306

PM7_Electronic_Energy_ev -49599.66149

PM7_Dipole_Debye 5.71134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -0.992

PM7_COSMO_Area_square_ang 478.56

PM7_COSMO_Volue_cubic_ang 553.41

PM7_Electron_Affinity_ev 0.992

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 8.406

PM7_Global_Hardness_ev 4.203

PM7_Global_Softness_ev 0.23792529145848204

PM7_Chemical_Potential_ev -5.195

PM7_Electronigativity_ev 5.195

PM7_Back_Donation_Energy_ev -1.05075

PM7_Electrophilicity_ev 3.2105668570068997

OPENEYE_Name ~{N}-methyl-3-[5-[1-[(1~{R})-3-oxospiro[isobenzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridyl]benzamide

SMILES c1ccc2c(c1)C(=O)OC23CCN(C3)C(=O)C4(CC4)c5ccc(nc5)c6cccc(c6)C(=O)NC

Canonical_SMILES CNC(=O)c1cccc(c1)c1ccc(cn1)C1(CC1)C(=O)N1CC[C@@]2(C1)OC(=O)c1c2cccc1

InChI 1/C28H25N3O4/c1-29-24(32)19-6-4-5-18(15-19)23-10-9-20(16-30-23)27(11-12-27)26(34)31-14-13-28(17-31)22-8-3-2-7-21(22)25(33)35-28/h2-10,15-16H,11-14,17H2,1H3,(H,29,32)/f/h29H

InChI_3D 1S/C28H25N3O4/c1-29-24(32)19-6-4-5-18(15-19)23-10-9-20(16-30-23)27(11-12-27)26(34)31-14-13-28(17-31)22-8-3-2-7-21(22)25(33)35-28/h2-10,15-16H,11-14,17H2,1H3,(H,29,32)/t28-/m0/s1

AuxInfo 1/1/N:28,1,2,3,4,6,5,7,8,9,21,22,23,24,10,11,25,12,14,15,13,16,17,19,18,20,26,27,31,29,30,33,32,34,35/E:(11,12)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;d8;;;s4d10;d5;d6s10;s8d11;d7s13;s9s12;s13;s14;;;s21;;s23;;s15s20s21s22;s16s23s25;;s11d17;s20s24s25;s19s28;d18;d19;d20;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s28;s28;s31;/rC:8.9,-.0225,0;8.1792,-.7156,0;-2.6047,3.5014,0;-1.7394,3.0002,0;8.6602,.9483,0;-3.4745,2.9975,0;7.2185,-.4379,0;;-.8675,.4975,0;-2.6048,1.4962,0;.8675,1.5027,0;-1.735,2.0001,0;7.6995,1.226,0;-3.4789,1.9924,0;.8675,.4975,0;6.9787,.533,0;-.8675,1.5027,0;7.2631,2.1258,0;-4.3442,1.4911,0;3.5096,.9584,0;2.0384,-1.3209,0;3.0235,-1.149,0;5.921,.0199,0;4.9304,-.1171,0;5.2148,1.4757,0;2.3818,-.3797,0;6.0968,1.0043,0;-5.208,-.0102,0;0,2.0104,0;4.494,.7826,0;-4.3427,.4911,0;7.7345,3.0077,0;-5.211,1.9898,0;3.1696,1.8989,0;6.2726,1.9888,0;9.3803,-.1614,0;8.2991,-1.201,0;-2.6048,4.0014,0;-1.3068,3.2508,0;9.0206,1.2949,0;-3.9072,3.2481,0;6.8581,-.7844,0;0,-.5,0;-1.3001,.2469,0;-2.6025,.9962,0;1.3012,1.7514,0;2.0377,-1.8209,0;1.5461,-1.2336,0;3.4572,-.9001,0;3.1935,-1.6193,0;5.9373,-.4798,0;6.4197,-.016,0;4.4602,-.2871,0;5.0503,-.6025,0;5.4953,1.8896,0;4.8325,1.798,0;-4.9573,-.4429,0;-5.4586,.4224,0;-5.6406,-.2609,0;-3.9093,.2417,0;

Duplicates CHEMBL5191041

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191041.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191041.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191041.sdf

Formula	C₂₈H₂₅N₃O₄
MW	467.52
InChIKey	YPUVFSZTVJYXEY-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	3.7668
PSA	88.6
MR	132.679
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.8199
PM7_Total_Energy_ev	-5514.92306
PM7_Electronic_Energy_ev	-49599.66149
PM7_Dipole_Debye	5.71134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-0.992
PM7_COSMO_Area_square_ang	478.56
PM7_COSMO_Volue_cubic_ang	553.41
PM7_Electron_Affinity_ev	0.992
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	8.406
PM7_Global_Hardness_ev	4.203
PM7_Global_Softness_ev	0.23792529145848204
PM7_Chemical_Potential_ev	-5.195
PM7_Electronigativity_ev	5.195
PM7_Back_Donation_Energy_ev	-1.05075
PM7_Electrophilicity_ev	3.2105668570068997
OPENEYE_Name	~{N}-methyl-3-[5-[1-[(1~{R})-3-oxospiro[isobenzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridyl]benzamide
SMILES	c1ccc2c(c1)C(=O)OC23CCN(C3)C(=O)C4(CC4)c5ccc(nc5)c6cccc(c6)C(=O)NC
Canonical_SMILES	CNC(=O)c1cccc(c1)c1ccc(cn1)C1(CC1)C(=O)N1CC[C@@]2(C1)OC(=O)c1c2cccc1
InChI	1/C28H25N3O4/c1-29-24(32)19-6-4-5-18(15-19)23-10-9-20(16-30-23)27(11-12-27)26(34)31-14-13-28(17-31)22-8-3-2-7-21(22)25(33)35-28/h2-10,15-16H,11-14,17H2,1H3,(H,29,32)/f/h29H
InChI_3D	1S/C28H25N3O4/c1-29-24(32)19-6-4-5-18(15-19)23-10-9-20(16-30-23)27(11-12-27)26(34)31-14-13-28(17-31)22-8-3-2-7-21(22)25(33)35-28/h2-10,15-16H,11-14,17H2,1H3,(H,29,32)/t28-/m0/s1
AuxInfo	1/1/N:28,1,2,3,4,6,5,7,8,9,21,22,23,24,10,11,25,12,14,15,13,16,17,19,18,20,26,27,31,29,30,33,32,34,35/E:(11,12)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;;d8;;;s4d10;d5;d6s10;s8d11;d7s13;s9s12;s13;s14;;;s21;;s23;;s15s20s21s22;s16s23s25;;s11d17;s20s24s25;s19s28;d18;d19;d20;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s28;s28;s31;/rC:8.9,-.0225,0;8.1792,-.7156,0;-2.6047,3.5014,0;-1.7394,3.0002,0;8.6602,.9483,0;-3.4745,2.9975,0;7.2185,-.4379,0;;-.8675,.4975,0;-2.6048,1.4962,0;.8675,1.5027,0;-1.735,2.0001,0;7.6995,1.226,0;-3.4789,1.9924,0;.8675,.4975,0;6.9787,.533,0;-.8675,1.5027,0;7.2631,2.1258,0;-4.3442,1.4911,0;3.5096,.9584,0;2.0384,-1.3209,0;3.0235,-1.149,0;5.921,.0199,0;4.9304,-.1171,0;5.2148,1.4757,0;2.3818,-.3797,0;6.0968,1.0043,0;-5.208,-.0102,0;0,2.0104,0;4.494,.7826,0;-4.3427,.4911,0;7.7345,3.0077,0;-5.211,1.9898,0;3.1696,1.8989,0;6.2726,1.9888,0;9.3803,-.1614,0;8.2991,-1.201,0;-2.6048,4.0014,0;-1.3068,3.2508,0;9.0206,1.2949,0;-3.9072,3.2481,0;6.8581,-.7844,0;0,-.5,0;-1.3001,.2469,0;-2.6025,.9962,0;1.3012,1.7514,0;2.0377,-1.8209,0;1.5461,-1.2336,0;3.4572,-.9001,0;3.1935,-1.6193,0;5.9373,-.4798,0;6.4197,-.016,0;4.4602,-.2871,0;5.0503,-.6025,0;5.4953,1.8896,0;4.8325,1.798,0;-4.9573,-.4429,0;-5.4586,.4224,0;-5.6406,-.2609,0;-3.9093,.2417,0;
Duplicates	CHEMBL5191041
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191041.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191041.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191041.sdf