CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2730 (793)

Formula C₂₀H₂₁N₃O₃

MW 351.4

InChIKey HSGFCNFPJXZBFJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.1107

PSA 67.59

MR 101.155

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.27345

PM7_Total_Energy_ev -4183.39218

PM7_Electronic_Energy_ev -35569.93057

PM7_Dipole_Debye 6.07232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 338.25

PM7_COSMO_Volue_cubic_ang 418.63

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 8.124

PM7_Global_Hardness_ev 4.062

PM7_Global_Softness_ev 0.24618414574101427

PM7_Chemical_Potential_ev -4.601

PM7_Electronigativity_ev 4.601

PM7_Back_Donation_Energy_ev -1.0155

PM7_Electrophilicity_ev 2.6057608321024124

OPENEYE_Name (3~{R})-3-[2-(dimethylamino)phenyl]-3-hydroxy-5-methoxy-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

SMILES c1ccc(c(c1)C2(c3nc4c(cccc4OC)c(=O)n3CC2)O)N(C)C

Canonical_SMILES COc1cccc2c1nc1n(c2=O)CC[C@@]1(O)c1ccccc1N(C)C

InChI 1/C20H21N3O3/c1-22(2)15-9-5-4-8-14(15)20(25)11-12-23-18(24)13-7-6-10-16(26-3)17(13)21-19(20)23/h4-10,25H,11-12H2,1-3H3

InChI_3D 1S/C20H21N3O3/c1-22(2)15-9-5-4-8-14(15)20(25)11-12-23-18(24)13-7-6-10-16(26-3)17(13)21-19(20)23/h4-10,25H,11-12H2,1-3H3/t20-/m1/s1

AuxInfo 1/0/N:18,19,20,1,2,3,4,5,6,7,15,16,8,9,11,12,10,13,14,17,21,23,22,24,25,26/E:(1,2)/rA:47cCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d8;d6s9;d7s10;s8;;;s15;s9s14s15;;;;s10d14;s13s14s16;s11s18s19;d13;s17;s12s20;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;/rC:7.6811,-2.1908,0;7.6866,-3.1908,0;;.8679,.5078,0;6.8152,-1.6905,0;6.8174,-3.6957,0;0,-1.0057,0;1.7357,0,0;5.9459,-2.1954,0;1.7371,-1.0057,0;5.9426,-3.2006,0;.8679,-1.5035,0;2.6012,.5067,0;3.4722,-1.0081,0;5.0234,-.5047,0;4.4313,.3108,0;4.4307,-1.3199,0;4.432,-5.0795,0;3.5621,-3.5818,0;1.7334,-3.0038,0;2.6037,-1.5046,0;3.4726,-.0003,0;4.4294,-4.0795,0;2.5998,1.5067,0;4.0237,-2.2333,0;.8676,-2.5035,0;8.1134,-1.9397,0;8.1206,-3.4391,0;-.4337,.2487,0;.8679,1.0078,0;6.8146,-1.1905,0;6.8201,-4.1957,0;-.4327,-1.2563,0;5.3951,-.1703,0;5.3949,-.8394,0;4.2281,.7676,0;4.8644,.5607,0;4.932,-5.0782,0;3.932,-5.0808,0;4.4333,-5.5795,0;3.8109,-3.1481,0;3.3132,-4.0154,0;3.1284,-3.3329,0;1.9836,-2.5708,0;1.4833,-3.4367,0;2.1664,-3.2539,0;4.3174,-2.6379,0;

Duplicates ChEBI2730

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2730.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2730.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2730.sdf

Formula	C₂₀H₂₁N₃O₃
MW	351.4
InChIKey	HSGFCNFPJXZBFJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.1107
PSA	67.59
MR	101.155
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.27345
PM7_Total_Energy_ev	-4183.39218
PM7_Electronic_Energy_ev	-35569.93057
PM7_Dipole_Debye	6.07232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	338.25
PM7_COSMO_Volue_cubic_ang	418.63
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	8.124
PM7_Global_Hardness_ev	4.062
PM7_Global_Softness_ev	0.24618414574101427
PM7_Chemical_Potential_ev	-4.601
PM7_Electronigativity_ev	4.601
PM7_Back_Donation_Energy_ev	-1.0155
PM7_Electrophilicity_ev	2.6057608321024124
OPENEYE_Name	(3~{R})-3-[2-(dimethylamino)phenyl]-3-hydroxy-5-methoxy-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILES	c1ccc(c(c1)C2(c3nc4c(cccc4OC)c(=O)n3CC2)O)N(C)C
Canonical_SMILES	COc1cccc2c1nc1n(c2=O)CC[C@@]1(O)c1ccccc1N(C)C
InChI	1/C20H21N3O3/c1-22(2)15-9-5-4-8-14(15)20(25)11-12-23-18(24)13-7-6-10-16(26-3)17(13)21-19(20)23/h4-10,25H,11-12H2,1-3H3
InChI_3D	1S/C20H21N3O3/c1-22(2)15-9-5-4-8-14(15)20(25)11-12-23-18(24)13-7-6-10-16(26-3)17(13)21-19(20)23/h4-10,25H,11-12H2,1-3H3/t20-/m1/s1
AuxInfo	1/0/N:18,19,20,1,2,3,4,5,6,7,15,16,8,9,11,12,10,13,14,17,21,23,22,24,25,26/E:(1,2)/rA:47cCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d8;d6s9;d7s10;s8;;;s15;s9s14s15;;;;s10d14;s13s14s16;s11s18s19;d13;s17;s12s20;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;/rC:7.6811,-2.1908,0;7.6866,-3.1908,0;;.8679,.5078,0;6.8152,-1.6905,0;6.8174,-3.6957,0;0,-1.0057,0;1.7357,0,0;5.9459,-2.1954,0;1.7371,-1.0057,0;5.9426,-3.2006,0;.8679,-1.5035,0;2.6012,.5067,0;3.4722,-1.0081,0;5.0234,-.5047,0;4.4313,.3108,0;4.4307,-1.3199,0;4.432,-5.0795,0;3.5621,-3.5818,0;1.7334,-3.0038,0;2.6037,-1.5046,0;3.4726,-.0003,0;4.4294,-4.0795,0;2.5998,1.5067,0;4.0237,-2.2333,0;.8676,-2.5035,0;8.1134,-1.9397,0;8.1206,-3.4391,0;-.4337,.2487,0;.8679,1.0078,0;6.8146,-1.1905,0;6.8201,-4.1957,0;-.4327,-1.2563,0;5.3951,-.1703,0;5.3949,-.8394,0;4.2281,.7676,0;4.8644,.5607,0;4.932,-5.0782,0;3.932,-5.0808,0;4.4333,-5.5795,0;3.8109,-3.1481,0;3.3132,-4.0154,0;3.1284,-3.3329,0;1.9836,-2.5708,0;1.4833,-3.4367,0;2.1664,-3.2539,0;4.3174,-2.6379,0;
Duplicates	ChEBI2730
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2730.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2730.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2730.sdf