CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190143 (2532315)

Formula C₂₄H₂₃N₃O₃

MW 401.46

InChIKey QQNHQHPGJUONCU-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.8359

PSA 63.69

MR 121.935

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.58939

PM7_Total_Energy_ev -4701.62312

PM7_Electronic_Energy_ev -39604.77301

PM7_Dipole_Debye 6.86933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 403.92

PM7_COSMO_Volue_cubic_ang 477.77

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 7.957

PM7_Global_Hardness_ev 3.9785

PM7_Global_Softness_ev 0.25135101168782203

PM7_Chemical_Potential_ev -4.5745

PM7_Electronigativity_ev 4.5745

PM7_Back_Donation_Energy_ev -0.994625

PM7_Electrophilicity_ev 2.6298919504838505

OPENEYE_Name 8-(2,3-dihydro-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

SMILES c1cc(cc(c1)OC)CN2C(=O)c3ccc(cc3OCC2)c4cc5c(nc4)NCC5

Canonical_SMILES COc1cccc(c1)CN1CCOc2c(C1=O)ccc(c2)c1cnc2c(c1)CCN2

InChI 1/C24H23N3O3/c1-29-20-4-2-3-16(11-20)15-27-9-10-30-22-13-17(5-6-21(22)24(27)28)19-12-18-7-8-25-23(18)26-14-19/h2-6,11-14H,7-10,15H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H23N3O3/c1-29-20-4-2-3-16(11-20)15-27-9-10-30-22-13-17(5-6-21(22)24(27)28)19-12-18-7-8-25-23(18)26-14-19/h2-6,11-14H,7-10,15H2,1H3,(H,25,26)

AuxInfo 1/1/N:23,1,4,5,2,3,19,20,21,22,8,6,7,9,24,14,10,13,11,16,12,15,17,18,26,25,27,28,30,29/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;s2d7;d6s9s10;s3;s6;s4d8;s7d12;d5s8;d13;s12;s13;s19;;s21;;s14;d9s17;s17s20;s18s21s24;d18;s15s22;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s26;/rC:-1.0683,4.1939,0;3.9596,.4979,0;3.0895,1.006,0;-.4473,3.41,0;-2.0623,4.0445,0;5.6922,-.5095,0;3.0837,-1.0052,0;-1.8043,2.3287,0;4.8134,-2.017,0;3.9567,-.5076,0;4.8206,-1.0112,0;2.222,.5029,0;6.5566,-1.0236,0;-.8103,2.4782,0;2.2192,-.5026,0;-2.4354,3.1111,0;6.5494,-2.0307,0;1.429,1.1418,0;7.5166,-.7194,0;8.1027,-1.5382,0;;.436,-.9143,0;-4.0474,3.7445,0;-.1859,1.6971,0;5.6779,-2.5211,0;7.505,-2.3488,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;-3.4242,2.9624,0;-.8847,4.659,0;4.3936,.7462,0;3.0903,1.506,0;.0471,3.4844,0;-2.3727,4.4364,0;5.6958,-.0096,0;3.0816,-1.5052,0;-1.9858,1.8628,0;4.379,-2.2645,0;7.3165,-.2612,0;7.9513,-.4725,0;8.4767,-1.2063,0;8.4719,-1.8754,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-3.6564,4.0561,0;-4.4385,3.4329,0;-4.359,4.1355,0;.2046,2.0092,0;-.5765,1.3849,0;7.656,-2.8254,0;

Duplicates CHEMBL5190143

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190143.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190143.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190143.sdf

Formula	C₂₄H₂₃N₃O₃
MW	401.46
InChIKey	QQNHQHPGJUONCU-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.8359
PSA	63.69
MR	121.935
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.58939
PM7_Total_Energy_ev	-4701.62312
PM7_Electronic_Energy_ev	-39604.77301
PM7_Dipole_Debye	6.86933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	403.92
PM7_COSMO_Volue_cubic_ang	477.77
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	7.957
PM7_Global_Hardness_ev	3.9785
PM7_Global_Softness_ev	0.25135101168782203
PM7_Chemical_Potential_ev	-4.5745
PM7_Electronigativity_ev	4.5745
PM7_Back_Donation_Energy_ev	-0.994625
PM7_Electrophilicity_ev	2.6298919504838505
OPENEYE_Name	8-(2,3-dihydro-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-4-[(3-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILES	c1cc(cc(c1)OC)CN2C(=O)c3ccc(cc3OCC2)c4cc5c(nc4)NCC5
Canonical_SMILES	COc1cccc(c1)CN1CCOc2c(C1=O)ccc(c2)c1cnc2c(c1)CCN2
InChI	1/C24H23N3O3/c1-29-20-4-2-3-16(11-20)15-27-9-10-30-22-13-17(5-6-21(22)24(27)28)19-12-18-7-8-25-23(18)26-14-19/h2-6,11-14H,7-10,15H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H23N3O3/c1-29-20-4-2-3-16(11-20)15-27-9-10-30-22-13-17(5-6-21(22)24(27)28)19-12-18-7-8-25-23(18)26-14-19/h2-6,11-14H,7-10,15H2,1H3,(H,25,26)
AuxInfo	1/1/N:23,1,4,5,2,3,19,20,21,22,8,6,7,9,24,14,10,13,11,16,12,15,17,18,26,25,27,28,30,29/F:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;;s2d7;d6s9s10;s3;s6;s4d8;s7d12;d5s8;d13;s12;s13;s19;;s21;;s14;d9s17;s17s20;s18s21s24;d18;s15s22;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s26;/rC:-1.0683,4.1939,0;3.9596,.4979,0;3.0895,1.006,0;-.4473,3.41,0;-2.0623,4.0445,0;5.6922,-.5095,0;3.0837,-1.0052,0;-1.8043,2.3287,0;4.8134,-2.017,0;3.9567,-.5076,0;4.8206,-1.0112,0;2.222,.5029,0;6.5566,-1.0236,0;-.8103,2.4782,0;2.2192,-.5026,0;-2.4354,3.1111,0;6.5494,-2.0307,0;1.429,1.1418,0;7.5166,-.7194,0;8.1027,-1.5382,0;;.436,-.9143,0;-4.0474,3.7445,0;-.1859,1.6971,0;5.6779,-2.5211,0;7.505,-2.3488,0;.4384,.9159,0;1.654,2.1161,0;1.4241,-1.1362,0;-3.4242,2.9624,0;-.8847,4.659,0;4.3936,.7462,0;3.0903,1.506,0;.0471,3.4844,0;-2.3727,4.4364,0;5.6958,-.0096,0;3.0816,-1.5052,0;-1.9858,1.8628,0;4.379,-2.2645,0;7.3165,-.2612,0;7.9513,-.4725,0;8.4767,-1.2063,0;8.4719,-1.8754,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-3.6564,4.0561,0;-4.4385,3.4329,0;-4.359,4.1355,0;.2046,2.0092,0;-.5765,1.3849,0;7.656,-2.8254,0;
Duplicates	CHEMBL5190143
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190143.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190143.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190143.sdf