CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195053_p0 (2537717)

Formula C₃₀H₃₄N₄O₃

MW 498.62

InChIKey DOSANIPLACRYCO-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.659

PSA 65.12

MR 157.166

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.63126

PM7_Total_Energy_ev -5773.36749

PM7_Electronic_Energy_ev -54642.02855

PM7_Dipole_Debye 7.94347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.709

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 513.44

PM7_COSMO_Volue_cubic_ang 616.6

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 7.709

PM7_Energy_Gap_ev 6.961

PM7_Global_Hardness_ev 3.4805

PM7_Global_Softness_ev 0.28731504094239335

PM7_Chemical_Potential_ev -4.2285

PM7_Electronigativity_ev 4.2285

PM7_Back_Donation_Energy_ev -0.870125

PM7_Electrophilicity_ev 2.5686269573337164

OPENEYE_Name ~{N}-[4-[1-(3-morpholinopropyl)-3,4-dihydro-2~{H}-1,5-benzodiazepine-5-carbonyl]phenyl]benzamide

SMILES c1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccccc4N(CCC3)CCCN5CCOCC5

Canonical_SMILES O=C(c1ccccc1)Nc1ccc(cc1)C(=O)N1CCCN(c2c1cccc2)CCCN1CCOCC1

InChI 1/C30H34N4O3/c35-29(24-8-2-1-3-9-24)31-26-14-12-25(13-15-26)30(36)34-19-7-18-33(27-10-4-5-11-28(27)34)17-6-16-32-20-22-37-23-21-32/h1-5,8-15H,6-7,16-23H2,(H,31,35)/f/h31H

InChI_3D 1S/C30H34N4O3/c35-29(24-8-2-1-3-9-24)31-26-14-12-25(13-15-26)30(36)34-19-7-18-33(27-10-4-5-11-28(27)34)17-6-16-32-20-22-37-23-21-32/h1-5,8-15H,6-7,16-23H2,(H,31,35)

AuxInfo 1/1/N:1,2,3,5,4,28,21,6,7,11,10,8,9,12,13,30,29,23,22,24,25,26,27,15,14,18,17,16,20,19,34,33,32,31,36,35,37/E:(2,3)(8,9)(12,13)(14,15)(20,21)(22,23)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5;d8;s9;s8d9;d6s7;d10;d11s16;s12d13;s14;s15;;s21;s21;;;s24;s25;;s28;s28;s16s19s22;s17s23s29;s24s25s30;s18s20;d19;d20;s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;/rC:-3.8159,-8.3798,0;-4.0428,-7.4058,0;-2.8607,-8.6758,0;3.9567,-.5076,0;3.9596,.4979,0;-3.307,-6.7209,0;-2.1249,-7.9909,0;.5941,-4.277,0;-.588,-3.007,0;3.0837,-1.0052,0;3.0895,1.006,0;-.1417,-4.9619,0;-1.3238,-3.6919,0;.3672,-3.3031,0;-2.3443,-7.01,0;2.2192,-.5026,0;2.222,.5029,0;-1.1044,-4.6728,0;1.6481,-2.1108,0;-1.6124,-6.3287,0;;.436,-.9143,0;.4384,.9159,0;1.5959,5.7192,0;3.2864,5.3287,0;1.8221,6.6986,0;3.5126,6.3081,0;1.8791,3.0905,0;1.654,2.1161,0;2.1041,4.0648,0;1.4241,-1.1362,0;1.429,1.1418,0;2.3292,5.0392,0;-1.8364,-5.3541,0;2.6042,-2.404,0;-.6563,-6.622,0;2.7816,6.998,0;-4.1819,-8.7204,0;-4.521,-7.2599,0;-2.7494,-9.1632,0;4.3887,-.7594,0;4.3936,.7462,0;-3.4205,-6.234,0;-1.6473,-8.139,0;1.0723,-4.423,0;-.6994,-2.5196,0;3.0816,-1.5052,0;3.0903,1.506,0;-.0283,-5.4489,0;-1.8014,-3.5439,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;1.3244,5.2993,0;1.1355,5.9141,0;3.7857,5.302,0;3.3463,4.8323,0;1.3228,6.7238,0;1.7593,7.1946,0;3.7866,6.7263,0;3.9725,6.1118,0;1.3919,3.203,0;2.3663,2.978,0;2.1412,2.0036,0;1.1669,2.2287,0;1.617,4.1774,0;2.5913,3.9523,0;-2.3144,-5.2075,0;

Duplicates CHEMBL5195053_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195053_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195053_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195053_p0.sdf

Formula	C₃₀H₃₄N₄O₃
MW	498.62
InChIKey	DOSANIPLACRYCO-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.659
PSA	65.12
MR	157.166
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.63126
PM7_Total_Energy_ev	-5773.36749
PM7_Electronic_Energy_ev	-54642.02855
PM7_Dipole_Debye	7.94347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.709
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	513.44
PM7_COSMO_Volue_cubic_ang	616.6
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	7.709
PM7_Energy_Gap_ev	6.961
PM7_Global_Hardness_ev	3.4805
PM7_Global_Softness_ev	0.28731504094239335
PM7_Chemical_Potential_ev	-4.2285
PM7_Electronigativity_ev	4.2285
PM7_Back_Donation_Energy_ev	-0.870125
PM7_Electrophilicity_ev	2.5686269573337164
OPENEYE_Name	~{N}-[4-[1-(3-morpholinopropyl)-3,4-dihydro-2~{H}-1,5-benzodiazepine-5-carbonyl]phenyl]benzamide
SMILES	c1ccc(cc1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccccc4N(CCC3)CCCN5CCOCC5
Canonical_SMILES	O=C(c1ccccc1)Nc1ccc(cc1)C(=O)N1CCCN(c2c1cccc2)CCCN1CCOCC1
InChI	1/C30H34N4O3/c35-29(24-8-2-1-3-9-24)31-26-14-12-25(13-15-26)30(36)34-19-7-18-33(27-10-4-5-11-28(27)34)17-6-16-32-20-22-37-23-21-32/h1-5,8-15H,6-7,16-23H2,(H,31,35)/f/h31H
InChI_3D	1S/C30H34N4O3/c35-29(24-8-2-1-3-9-24)31-26-14-12-25(13-15-26)30(36)34-19-7-18-33(27-10-4-5-11-28(27)34)17-6-16-32-20-22-37-23-21-32/h1-5,8-15H,6-7,16-23H2,(H,31,35)
AuxInfo	1/1/N:1,2,3,5,4,28,21,6,7,11,10,8,9,12,13,30,29,23,22,24,25,26,27,15,14,18,17,16,20,19,34,33,32,31,36,35,37/E:(2,3)(8,9)(12,13)(14,15)(20,21)(22,23)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5;d8;s9;s8d9;d6s7;d10;d11s16;s12d13;s14;s15;;s21;s21;;;s24;s25;;s28;s28;s16s19s22;s17s23s29;s24s25s30;s18s20;d19;d20;s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;/rC:-3.8159,-8.3798,0;-4.0428,-7.4058,0;-2.8607,-8.6758,0;3.9567,-.5076,0;3.9596,.4979,0;-3.307,-6.7209,0;-2.1249,-7.9909,0;.5941,-4.277,0;-.588,-3.007,0;3.0837,-1.0052,0;3.0895,1.006,0;-.1417,-4.9619,0;-1.3238,-3.6919,0;.3672,-3.3031,0;-2.3443,-7.01,0;2.2192,-.5026,0;2.222,.5029,0;-1.1044,-4.6728,0;1.6481,-2.1108,0;-1.6124,-6.3287,0;;.436,-.9143,0;.4384,.9159,0;1.5959,5.7192,0;3.2864,5.3287,0;1.8221,6.6986,0;3.5126,6.3081,0;1.8791,3.0905,0;1.654,2.1161,0;2.1041,4.0648,0;1.4241,-1.1362,0;1.429,1.1418,0;2.3292,5.0392,0;-1.8364,-5.3541,0;2.6042,-2.404,0;-.6563,-6.622,0;2.7816,6.998,0;-4.1819,-8.7204,0;-4.521,-7.2599,0;-2.7494,-9.1632,0;4.3887,-.7594,0;4.3936,.7462,0;-3.4205,-6.234,0;-1.6473,-8.139,0;1.0723,-4.423,0;-.6994,-2.5196,0;3.0816,-1.5052,0;3.0903,1.506,0;-.0283,-5.4489,0;-1.8014,-3.5439,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;1.3244,5.2993,0;1.1355,5.9141,0;3.7857,5.302,0;3.3463,4.8323,0;1.3228,6.7238,0;1.7593,7.1946,0;3.7866,6.7263,0;3.9725,6.1118,0;1.3919,3.203,0;2.3663,2.978,0;2.1412,2.0036,0;1.1669,2.2287,0;1.617,4.1774,0;2.5913,3.9523,0;-2.3144,-5.2075,0;
Duplicates	CHEMBL5195053_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195053_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195053_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195053_p0.sdf