CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189594_p7 (2531687)

Formula C₂₉H₃₄N₅O₃

MW 500.62

InChIKey SPGMPSQDDYQCPP-DWPWGKLSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.87

logP 4.2682

PSA 79.21

MR 155.923

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.65291

PM7_Total_Energy_ev -5830.47757

PM7_Electronic_Energy_ev -58478.61728

PM7_Dipole_Debye 22.60106

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.911

PM7_LUMO_Energy_ev -3.641

PM7_COSMO_Area_square_ang 477.59

PM7_COSMO_Volue_cubic_ang 614.35

PM7_Electron_Affinity_ev 3.641

PM7_Ionization_Energy_ev 10.911

PM7_Energy_Gap_ev 7.27

PM7_Global_Hardness_ev 3.635

PM7_Global_Softness_ev 0.2751031636863824

PM7_Chemical_Potential_ev -7.276

PM7_Electronigativity_ev 7.276

PM7_Back_Donation_Energy_ev -0.90875

PM7_Electrophilicity_ev 7.282004951856947

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

SMILES c1ccc2c(c1)N(CCCN2CCC[NH+]3CCOCC3)C(=O)c4ccc(cc4)NC(=O)c5cccnc5

Canonical_SMILES O=C(c1cccnc1)Nc1ccc(cc1)C(=O)N1CCCN(c2c1cccc2)CCC[NH+]1CCOCC1

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)/p+1/fC29H34N5O3/h31-32H/q+1

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)/p+1

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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/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;2.3724,6.7621,0;3.4177,5.3773,0;3.1746,7.3677,0;4.22,5.983,0;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;2.498,5.77,0;-1.8364,-5.3541,0;2.6042,-2.404,0;-.6563,-6.622,0;4.1025,6.9812,0;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;1.8946,6.6145,0;2.1445,7.2071,0;3.7834,5.0363,0;3.1449,4.9583,0;2.808,7.7077,0;3.4449,7.7883,0;4.6986,6.1277,0;4.4465,5.5372,0;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;1.9986,5.7952,0;

Duplicates CHEMBL5189594_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189594_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189594_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189594_p7.sdf

Formula	C₂₉H₃₄N₅O₃
MW	500.62
InChIKey	SPGMPSQDDYQCPP-DWPWGKLSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.87
logP	4.2682
PSA	79.21
MR	155.923
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.65291
PM7_Total_Energy_ev	-5830.47757
PM7_Electronic_Energy_ev	-58478.61728
PM7_Dipole_Debye	22.60106
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.911
PM7_LUMO_Energy_ev	-3.641
PM7_COSMO_Area_square_ang	477.59
PM7_COSMO_Volue_cubic_ang	614.35
PM7_Electron_Affinity_ev	3.641
PM7_Ionization_Energy_ev	10.911
PM7_Energy_Gap_ev	7.27
PM7_Global_Hardness_ev	3.635
PM7_Global_Softness_ev	0.2751031636863824
PM7_Chemical_Potential_ev	-7.276
PM7_Electronigativity_ev	7.276
PM7_Back_Donation_Energy_ev	-0.90875
PM7_Electrophilicity_ev	7.282004951856947
OPENEYE_Name	~{N}-[4-[(1~{S})-1-(3-morpholin-4-ium-4-ylpropyl)-3,4-dihydro-2~{H}-1,5-benzodiazepine-5-carbonyl]phenyl]pyridine-3-carboxamide
SMILES	c1ccc2c(c1)N(CCCN2CCC[NH+]3CCOCC3)C(=O)c4ccc(cc4)NC(=O)c5cccnc5
Canonical_SMILES	O=C(c1cccnc1)Nc1ccc(cc1)C(=O)N1CCCN(c2c1cccc2)CCC[NH+]1CCOCC1
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)/p+1/fC29H34N5O3/h31-32H/q+1
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)/p+1
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:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/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;2.3724,6.7621,0;3.4177,5.3773,0;3.1746,7.3677,0;4.22,5.983,0;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;2.498,5.77,0;-1.8364,-5.3541,0;2.6042,-2.404,0;-.6563,-6.622,0;4.1025,6.9812,0;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;1.8946,6.6145,0;2.1445,7.2071,0;3.7834,5.0363,0;3.1449,4.9583,0;2.808,7.7077,0;3.4449,7.7883,0;4.6986,6.1277,0;4.4465,5.5372,0;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;1.9986,5.7952,0;
Duplicates	CHEMBL5189594_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189594_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189594_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189594_p7.sdf