CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187557 (2529480)

Formula C₂₅H₂₃N₃O₄

MW 429.47

InChIKey NTCOWMGIRZNMAS-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 4.2198

PSA 76.68

MR 125.191

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.85678

PM7_Total_Energy_ev -5118.90081

PM7_Electronic_Energy_ev -43620.02861

PM7_Dipole_Debye 6.21221

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.423

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 426.99

PM7_COSMO_Volue_cubic_ang 504.08

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 8.423

PM7_Energy_Gap_ev 7.656

PM7_Global_Hardness_ev 3.828

PM7_Global_Softness_ev 0.2612330198537095

PM7_Chemical_Potential_ev -4.595

PM7_Electronigativity_ev 4.595

PM7_Back_Donation_Energy_ev -0.957

PM7_Electrophilicity_ev 2.7578402560083592

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

SMILES c1cc2c(cc1c3cc4cc[nH]c4nc3)OCCN(C2=O)Cc5ccc(c(c5)OC)OC

Canonical_SMILES COc1cc(ccc1OC)CN1CCOc2c(C1=O)ccc(c2)c1cnc2c(c1)cc[nH]2

InChI 1/C25H23N3O4/c1-30-21-6-3-16(11-23(21)31-2)15-28-9-10-32-22-13-17(4-5-20(22)25(28)29)19-12-18-7-8-26-24(18)27-14-19/h3-8,11-14H,9-10,15H2,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H23N3O4/c1-30-21-6-3-16(11-23(21)31-2)15-28-9-10-32-22-13-17(4-5-20(22)25(28)29)19-12-18-7-8-26-24(18)27-14-19/h3-8,11-14H,9-10,15H2,1-2H3,(H,26,27)

AuxInfo 1/1/N:23,24,3,1,2,4,5,10,21,22,8,6,7,9,25,15,12,11,13,14,17,16,18,19,20,27,26,28,29,31,32,30/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;d5;s5d6;s1d7;s6d9s12;s2;s3d8;s7d14;s4;s8d17;s11;s14;;s21;;;s15;s9d19;s10s19;s20s21s25;d20;s16s22;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s27;/rC:3.9596,.4979,0;3.0895,1.006,0;-.4473,3.41,0;-1.0683,4.1939,0;7.5166,-.7194,0;5.6922,-.5095,0;3.0837,-1.0052,0;-1.8043,2.3287,0;4.8134,-2.017,0;8.1027,-1.5382,0;6.5566,-1.0236,0;3.9567,-.5076,0;4.8206,-1.0112,0;2.222,.5029,0;-.8103,2.4782,0;2.2192,-.5026,0;-2.0623,4.0445,0;-2.4354,3.1111,0;6.5494,-2.0307,0;1.429,1.1418,0;;.436,-.9143,0;-2.3148,5.758,0;-3.7899,2.0317,0;-.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;-2.6832,4.8284,0;-3.4242,2.9624,0;4.3936,.7462,0;3.0903,1.506,0;.0471,3.4844,0;-.8847,4.659,0;7.6745,-.245,0;5.6958,-.0096,0;3.0816,-1.5052,0;-1.9858,1.8628,0;4.379,-2.2645,0;8.6027,-1.5418,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-1.8499,5.5738,0;-2.7796,5.9422,0;-2.1305,6.2228,0;-4.2553,2.2145,0;-3.3245,1.8488,0;-3.9728,1.5663,0;-.5765,1.3849,0;.2046,2.0092,0;7.656,-2.8254,0;

Duplicates CHEMBL5187557

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187557.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187557.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187557.sdf

Formula	C₂₅H₂₃N₃O₄
MW	429.47
InChIKey	NTCOWMGIRZNMAS-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	4.2198
PSA	76.68
MR	125.191
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.85678
PM7_Total_Energy_ev	-5118.90081
PM7_Electronic_Energy_ev	-43620.02861
PM7_Dipole_Debye	6.21221
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.423
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	426.99
PM7_COSMO_Volue_cubic_ang	504.08
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	8.423
PM7_Energy_Gap_ev	7.656
PM7_Global_Hardness_ev	3.828
PM7_Global_Softness_ev	0.2612330198537095
PM7_Chemical_Potential_ev	-4.595
PM7_Electronigativity_ev	4.595
PM7_Back_Donation_Energy_ev	-0.957
PM7_Electrophilicity_ev	2.7578402560083592
OPENEYE_Name	4-[(3,4-dimethoxyphenyl)methyl]-8-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILES	c1cc2c(cc1c3cc4cc[nH]c4nc3)OCCN(C2=O)Cc5ccc(c(c5)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)CN1CCOc2c(C1=O)ccc(c2)c1cnc2c(c1)cc[nH]2
InChI	1/C25H23N3O4/c1-30-21-6-3-16(11-23(21)31-2)15-28-9-10-32-22-13-17(4-5-20(22)25(28)29)19-12-18-7-8-26-24(18)27-14-19/h3-8,11-14H,9-10,15H2,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H23N3O4/c1-30-21-6-3-16(11-23(21)31-2)15-28-9-10-32-22-13-17(4-5-20(22)25(28)29)19-12-18-7-8-26-24(18)27-14-19/h3-8,11-14H,9-10,15H2,1-2H3,(H,26,27)
AuxInfo	1/1/N:23,24,3,1,2,4,5,10,21,22,8,6,7,9,25,15,12,11,13,14,17,16,18,19,20,27,26,28,29,31,32,30/F:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;;;;d5;s5d6;s1d7;s6d9s12;s2;s3d8;s7d14;s4;s8d17;s11;s14;;s21;;;s15;s9d19;s10s19;s20s21s25;d20;s16s22;s17s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s27;/rC:3.9596,.4979,0;3.0895,1.006,0;-.4473,3.41,0;-1.0683,4.1939,0;7.5166,-.7194,0;5.6922,-.5095,0;3.0837,-1.0052,0;-1.8043,2.3287,0;4.8134,-2.017,0;8.1027,-1.5382,0;6.5566,-1.0236,0;3.9567,-.5076,0;4.8206,-1.0112,0;2.222,.5029,0;-.8103,2.4782,0;2.2192,-.5026,0;-2.0623,4.0445,0;-2.4354,3.1111,0;6.5494,-2.0307,0;1.429,1.1418,0;;.436,-.9143,0;-2.3148,5.758,0;-3.7899,2.0317,0;-.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;-2.6832,4.8284,0;-3.4242,2.9624,0;4.3936,.7462,0;3.0903,1.506,0;.0471,3.4844,0;-.8847,4.659,0;7.6745,-.245,0;5.6958,-.0096,0;3.0816,-1.5052,0;-1.9858,1.8628,0;4.379,-2.2645,0;8.6027,-1.5418,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-1.8499,5.5738,0;-2.7796,5.9422,0;-2.1305,6.2228,0;-4.2553,2.2145,0;-3.3245,1.8488,0;-3.9728,1.5663,0;-.5765,1.3849,0;.2046,2.0092,0;7.656,-2.8254,0;
Duplicates	CHEMBL5187557
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187557.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187557.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187557.sdf