CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186330_t1 (2528176)

Formula C₂₁H₂₀N₄O₃

MW 376.41

InChIKey BHJPGVPEBGCGRX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 3.2534

PSA 93.42

MR 108.235

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.21447

PM7_Total_Energy_ev -4477.5742

PM7_Electronic_Energy_ev -33143.72982

PM7_Dipole_Debye 1.93595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.005

PM7_LUMO_Energy_ev -1.937

PM7_COSMO_Area_square_ang 404.13

PM7_COSMO_Volue_cubic_ang 442.54

PM7_Electron_Affinity_ev 1.937

PM7_Ionization_Energy_ev 8.005

PM7_Energy_Gap_ev 6.068

PM7_Global_Hardness_ev 3.034

PM7_Global_Softness_ev 0.3295978905735003

PM7_Chemical_Potential_ev -4.971

PM7_Electronigativity_ev 4.971

PM7_Back_Donation_Energy_ev -0.7585

PM7_Electrophilicity_ev 4.072320533948583

OPENEYE_Name ~{N}-oxo-3-[4-[[(9-oxo-2,3-dihydro-1~{H}-pyrrolo[2,1-b]quinazolin-7-yl)amino]methyl]phenyl]propanamide

SMILES c1cc(ccc1CCC(=O)N=O)CNc2ccc3c(c2)c(=O)n4c(n3)CCC4

Canonical_SMILES O=NC(=O)CCc1ccc(cc1)CNc1ccc2c(c1)c(=O)n1c(n2)CCC1

InChI 1/C21H20N4O3/c26-20(24-28)10-7-14-3-5-15(6-4-14)13-22-16-8-9-18-17(12-16)21(27)25-11-1-2-19(25)23-18/h3-6,8-9,12,22H,1-2,7,10-11,13H2

InChI_3D 1S/C21H20N4O3/c26-20(24-28)10-7-14-3-5-15(6-4-14)13-22-16-8-9-18-17(12-16)21(27)25-11-1-2-19(25)23-18/h3-6,8-9,12,22H,1-2,7,10-11,13H2

AuxInfo 1/0/N:19,18,1,2,3,4,15,6,5,16,20,7,21,9,10,12,8,11,14,17,13,24,22,25,23,27,26,28/E:(3,4)(5,6)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;s8;;s9;s15;s16;s14;s18;s19;s10;s11d14;s13s14s20;s12s21;s17;d13;d17;d25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:-4.3406,.488,0;-3.4687,-1.0121,0;-3.4715,.9931,0;-2.5996,-.507,0;.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;-4.3348,-.512,0;-2.5966,.4982,0;1.7371,0,0;0,1.0057,0;2.6012,1.5124,0;3.4722,-.0024,0;-5.1993,-1.0145,0;-6.0639,-1.5171,0;-6.9285,-2.0196,0;4.4307,-.3142,0;5.0234,.501,0;4.4313,1.3165,0;-1.732,1.0007,0;2.6037,-.4989,0;3.4726,1.0054,0;-.8675,1.5032,0;-6.9256,-3.0196,0;2.5999,2.5124,0;-7.796,-1.5221,0;-7.7902,-3.5221,0;-4.7747,.7361,0;-3.468,-1.5121,0;-3.4744,1.4931,0;-2.1666,-.757,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;-4.9481,-1.4468,0;-5.4506,-.5823,0;-5.8127,-1.9493,0;-6.3152,-1.0848,0;4.8636,-.5643,0;4.2272,-.7709,0;5.3951,.8354,0;5.3949,.1663,0;4.2281,1.7733,0;4.8644,1.5664,0;-1.9833,1.433,0;-1.4808,.5684,0;-.8689,2.0032,0;

Duplicates CHEMBL5186330_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186330_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186330_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186330_t1.sdf

Formula	C₂₁H₂₀N₄O₃
MW	376.41
InChIKey	BHJPGVPEBGCGRX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	3.2534
PSA	93.42
MR	108.235
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.21447
PM7_Total_Energy_ev	-4477.5742
PM7_Electronic_Energy_ev	-33143.72982
PM7_Dipole_Debye	1.93595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.005
PM7_LUMO_Energy_ev	-1.937
PM7_COSMO_Area_square_ang	404.13
PM7_COSMO_Volue_cubic_ang	442.54
PM7_Electron_Affinity_ev	1.937
PM7_Ionization_Energy_ev	8.005
PM7_Energy_Gap_ev	6.068
PM7_Global_Hardness_ev	3.034
PM7_Global_Softness_ev	0.3295978905735003
PM7_Chemical_Potential_ev	-4.971
PM7_Electronigativity_ev	4.971
PM7_Back_Donation_Energy_ev	-0.7585
PM7_Electrophilicity_ev	4.072320533948583
OPENEYE_Name	~{N}-oxo-3-[4-[[(9-oxo-2,3-dihydro-1~{H}-pyrrolo[2,1-b]quinazolin-7-yl)amino]methyl]phenyl]propanamide
SMILES	c1cc(ccc1CCC(=O)N=O)CNc2ccc3c(c2)c(=O)n4c(n3)CCC4
Canonical_SMILES	O=NC(=O)CCc1ccc(cc1)CNc1ccc2c(c1)c(=O)n1c(n2)CCC1
InChI	1/C21H20N4O3/c26-20(24-28)10-7-14-3-5-15(6-4-14)13-22-16-8-9-18-17(12-16)21(27)25-11-1-2-19(25)23-18/h3-6,8-9,12,22H,1-2,7,10-11,13H2
InChI_3D	1S/C21H20N4O3/c26-20(24-28)10-7-14-3-5-15(6-4-14)13-22-16-8-9-18-17(12-16)21(27)25-11-1-2-19(25)23-18/h3-6,8-9,12,22H,1-2,7,10-11,13H2
AuxInfo	1/0/N:19,18,1,2,3,4,15,6,5,16,20,7,21,9,10,12,8,11,14,17,13,24,22,25,23,27,26,28/E:(3,4)(5,6)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;s8;;s9;s15;s16;s14;s18;s19;s10;s11d14;s13s14s20;s12s21;s17;d13;d17;d25;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s21;s21;s24;/rC:-4.3406,.488,0;-3.4687,-1.0121,0;-3.4715,.9931,0;-2.5996,-.507,0;.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;-4.3348,-.512,0;-2.5966,.4982,0;1.7371,0,0;0,1.0057,0;2.6012,1.5124,0;3.4722,-.0024,0;-5.1993,-1.0145,0;-6.0639,-1.5171,0;-6.9285,-2.0196,0;4.4307,-.3142,0;5.0234,.501,0;4.4313,1.3165,0;-1.732,1.0007,0;2.6037,-.4989,0;3.4726,1.0054,0;-.8675,1.5032,0;-6.9256,-3.0196,0;2.5999,2.5124,0;-7.796,-1.5221,0;-7.7902,-3.5221,0;-4.7747,.7361,0;-3.468,-1.5121,0;-3.4744,1.4931,0;-2.1666,-.757,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;-4.9481,-1.4468,0;-5.4506,-.5823,0;-5.8127,-1.9493,0;-6.3152,-1.0848,0;4.8636,-.5643,0;4.2272,-.7709,0;5.3951,.8354,0;5.3949,.1663,0;4.2281,1.7733,0;4.8644,1.5664,0;-1.9833,1.433,0;-1.4808,.5684,0;-.8689,2.0032,0;
Duplicates	CHEMBL5186330_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186330_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186330_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186330_t1.sdf