CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189594_p0 (2531686)

Formula C₂₉H₃₃N₅O₃

MW 499.61

InChIKey SPGMPSQDDYQCPP-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 4.054

PSA 78.01

MR 154.961

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.25482

PM7_Total_Energy_ev -5823.0675

PM7_Electronic_Energy_ev -54721.99022

PM7_Dipole_Debye 7.97746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.743

PM7_LUMO_Energy_ev -1.085

PM7_COSMO_Area_square_ang 509.47

PM7_COSMO_Volue_cubic_ang 611.9

PM7_Electron_Affinity_ev 1.085

PM7_Ionization_Energy_ev 7.743

PM7_Energy_Gap_ev 6.658

PM7_Global_Hardness_ev 3.329

PM7_Global_Softness_ev 0.30039050765995795

PM7_Chemical_Potential_ev -4.414

PM7_Electronigativity_ev 4.414

PM7_Back_Donation_Energy_ev -0.83225

PM7_Electrophilicity_ev 2.926313607689997

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

SMILES c1ccc2c(c1)N(CCCN2CCCN3CCOCC3)C(=O)c4ccc(cc4)NC(=O)c5cccnc5

Canonical_SMILES O=C(c1cccnc1)Nc1ccc(cc1)C(=O)N1CCCN(c2c1cccc2)CCCN1CCOCC1

InChI 1/C29H33N5O3/c35-28(24-6-3-13-30-22-24)31-25-11-9-23(10-12-25)29(36)34-17-5-16-33(26-7-1-2-8-27(26)34)15-4-14-32-18-20-37-21-19-32/h1-3,6-13,22H,4-5,14-21H2,(H,31,35)/f/h31H

InChI_3D 1S/C29H33N5O3/c35-28(24-6-3-13-30-22-24)31-25-11-9-23(10-12-25)29(36)34-17-5-16-33(26-7-1-2-8-27(26)34)15-4-14-32-18-20-37-21-19-32/h1-3,6-13,22H,4-5,14-21H2,(H,31,35)

AuxInfo 1/1/N:2,1,3,27,20,4,8,7,5,6,9,10,11,29,28,22,21,23,24,25,26,12,13,14,17,16,15,19,18,30,34,33,32,31,36,35,37/E:(9,10)(11,12)(18,19)(20,21)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;d5;s6;s3;;s5d6;s4d12;d7;d8s15;s9d10;s13;s14;;s20;s20;;;s23;s24;;s27;s27;d11s12;s15s18s21;s16s22s28;s23s24s29;s17s19;d18;d19;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s34;/rC:3.9567,-.5076,0;3.9596,.4979,0;-2.8507,-8.6695,0;-2.1217,-7.985,0;.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;-3.8122,-8.3761,0;-3.3058,-6.7166,0;.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;-4.0446,-7.3982,0;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;4.3887,-.7594,0;4.3936,.7462,0;-2.7373,-9.1564,0;-1.6435,-8.1309,0;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;-4.1767,-8.7184,0;-3.4171,-6.2292,0;-.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 CHEMBL5189594_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189594_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189594_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189594_p0.sdf

Formula	C₂₉H₃₃N₅O₃
MW	499.61
InChIKey	SPGMPSQDDYQCPP-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	4.054
PSA	78.01
MR	154.961
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.25482
PM7_Total_Energy_ev	-5823.0675
PM7_Electronic_Energy_ev	-54721.99022
PM7_Dipole_Debye	7.97746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.743
PM7_LUMO_Energy_ev	-1.085
PM7_COSMO_Area_square_ang	509.47
PM7_COSMO_Volue_cubic_ang	611.9
PM7_Electron_Affinity_ev	1.085
PM7_Ionization_Energy_ev	7.743
PM7_Energy_Gap_ev	6.658
PM7_Global_Hardness_ev	3.329
PM7_Global_Softness_ev	0.30039050765995795
PM7_Chemical_Potential_ev	-4.414
PM7_Electronigativity_ev	4.414
PM7_Back_Donation_Energy_ev	-0.83225
PM7_Electrophilicity_ev	2.926313607689997
OPENEYE_Name	~{N}-[4-[1-(3-morpholinopropyl)-3,4-dihydro-2~{H}-1,5-benzodiazepine-5-carbonyl]phenyl]pyridine-3-carboxamide
SMILES	c1ccc2c(c1)N(CCCN2CCCN3CCOCC3)C(=O)c4ccc(cc4)NC(=O)c5cccnc5
Canonical_SMILES	O=C(c1cccnc1)Nc1ccc(cc1)C(=O)N1CCCN(c2c1cccc2)CCCN1CCOCC1
InChI	1/C29H33N5O3/c35-28(24-6-3-13-30-22-24)31-25-11-9-23(10-12-25)29(36)34-17-5-16-33(26-7-1-2-8-27(26)34)15-4-14-32-18-20-37-21-19-32/h1-3,6-13,22H,4-5,14-21H2,(H,31,35)/f/h31H
InChI_3D	1S/C29H33N5O3/c35-28(24-6-3-13-30-22-24)31-25-11-9-23(10-12-25)29(36)34-17-5-16-33(26-7-1-2-8-27(26)34)15-4-14-32-18-20-37-21-19-32/h1-3,6-13,22H,4-5,14-21H2,(H,31,35)
AuxInfo	1/1/N:2,1,3,27,20,4,8,7,5,6,9,10,11,29,28,22,21,23,24,25,26,12,13,14,17,16,15,19,18,30,34,33,32,31,36,35,37/E:(9,10)(11,12)(18,19)(20,21)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;d5;s6;s3;;s5d6;s4d12;d7;d8s15;s9d10;s13;s14;;s20;s20;;;s23;s24;;s27;s27;d11s12;s15s18s21;s16s22s28;s23s24s29;s17s19;d18;d19;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s34;/rC:3.9567,-.5076,0;3.9596,.4979,0;-2.8507,-8.6695,0;-2.1217,-7.985,0;.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;-3.8122,-8.3761,0;-3.3058,-6.7166,0;.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;-4.0446,-7.3982,0;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;4.3887,-.7594,0;4.3936,.7462,0;-2.7373,-9.1564,0;-1.6435,-8.1309,0;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;-4.1767,-8.7184,0;-3.4171,-6.2292,0;-.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	CHEMBL5189594_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189594_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189594_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189594_p0.sdf