CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187312_p7 (2529210)

Formula C₃₀H₃₄FN₄O₃

MW 517.62

InChIKey NEOBLXKWOGVJGO-LUZBHSRQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.2

logP 5.0123

PSA 66.32

MR 158.086

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.74628

PM7_Total_Energy_ev -6232.56761

PM7_Electronic_Energy_ev -61553.41197

PM7_Dipole_Debye 20.88629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.841

PM7_LUMO_Energy_ev -3.593

PM7_COSMO_Area_square_ang 482.2

PM7_COSMO_Volue_cubic_ang 621.96

PM7_Electron_Affinity_ev 3.593

PM7_Ionization_Energy_ev 10.841

PM7_Energy_Gap_ev 7.248

PM7_Global_Hardness_ev 3.624

PM7_Global_Softness_ev 0.27593818984547464

PM7_Chemical_Potential_ev -7.217

PM7_Electronigativity_ev 7.217

PM7_Back_Donation_Energy_ev -0.906

PM7_Electrophilicity_ev 7.186132588300221

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

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccccc4N(CCC3)CCC[NH+]5CCOCC5)F

Canonical_SMILES O=C(N1CCCN(c2c1cccc2)CCC[NH+]1CCOCC1)c1ccc(cc1)NC(=O)c1ccccc1F

InChI 1/C30H33FN4O3/c31-26-8-2-1-7-25(26)29(36)32-24-13-11-23(12-14-24)30(37)35-18-6-17-34(27-9-3-4-10-28(27)35)16-5-15-33-19-21-38-22-20-33/h1-4,7-14H,5-6,15-22H2,(H,32,36)/p+1/fC30H34FN4O3/h32-33H/q+1

InChI_3D 1S/C30H33FN4O3/c31-26-8-2-1-7-25(26)29(36)32-24-13-11-23(12-14-24)30(37)35-18-6-17-34(27-9-3-4-10-28(27)35)16-5-15-33-19-21-38-22-20-33/h1-4,7-14H,5-6,15-22H2,(H,32,36)/p+1

AuxInfo 1/1/N:1,4,3,2,28,21,5,12,9,8,6,7,10,11,30,29,23,22,24,25,26,27,13,17,14,18,16,15,20,19,38,34,33,32,31,36,35,37/E:(11,12)(13,14)(19,20)(21,22)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3;d6;s7;s4;s6d7;d5;d8;d9s15;s10d11;d12s14;s13;s14;;s21;s21;;;s24;s25;;s28;s28;s15s19s22;s16s23s29;s24s25s30;s17s20;d19;d20;s26s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;s33;/rC:-2.8482,-8.6704,0;3.9567,-.5076,0;3.9596,.4979,0;-3.806,-8.3827,0;-2.1162,-7.989,0;.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;-4.0341,-7.4037,0;.3672,-3.3031,0;-2.3443,-7.01,0;2.2192,-.5026,0;2.222,.5029,0;-1.1044,-4.6728,0;-3.3044,-6.7124,0;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;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;-3.5313,-5.7385,0;-2.7348,-9.1573,0;4.3887,-.7594,0;4.3936,.7462,0;-4.1705,-8.725,0;-1.638,-8.1349,0;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;-4.513,-7.2599,0;-.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 CHEMBL5187312_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187312_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187312_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187312_p7.sdf

Formula	C₃₀H₃₄FN₄O₃
MW	517.62
InChIKey	NEOBLXKWOGVJGO-LUZBHSRQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.2
logP	5.0123
PSA	66.32
MR	158.086
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.74628
PM7_Total_Energy_ev	-6232.56761
PM7_Electronic_Energy_ev	-61553.41197
PM7_Dipole_Debye	20.88629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.841
PM7_LUMO_Energy_ev	-3.593
PM7_COSMO_Area_square_ang	482.2
PM7_COSMO_Volue_cubic_ang	621.96
PM7_Electron_Affinity_ev	3.593
PM7_Ionization_Energy_ev	10.841
PM7_Energy_Gap_ev	7.248
PM7_Global_Hardness_ev	3.624
PM7_Global_Softness_ev	0.27593818984547464
PM7_Chemical_Potential_ev	-7.217
PM7_Electronigativity_ev	7.217
PM7_Back_Donation_Energy_ev	-0.906
PM7_Electrophilicity_ev	7.186132588300221
OPENEYE_Name	2-fluoro-~{N}-[4-[(1~{S})-1-(3-morpholin-4-ium-4-ylpropyl)-3,4-dihydro-2~{H}-1,5-benzodiazepine-5-carbonyl]phenyl]benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccccc4N(CCC3)CCC[NH+]5CCOCC5)F
Canonical_SMILES	O=C(N1CCCN(c2c1cccc2)CCC[NH+]1CCOCC1)c1ccc(cc1)NC(=O)c1ccccc1F
InChI	1/C30H33FN4O3/c31-26-8-2-1-7-25(26)29(36)32-24-13-11-23(12-14-24)30(37)35-18-6-17-34(27-9-3-4-10-28(27)35)16-5-15-33-19-21-38-22-20-33/h1-4,7-14H,5-6,15-22H2,(H,32,36)/p+1/fC30H34FN4O3/h32-33H/q+1
InChI_3D	1S/C30H33FN4O3/c31-26-8-2-1-7-25(26)29(36)32-24-13-11-23(12-14-24)30(37)35-18-6-17-34(27-9-3-4-10-28(27)35)16-5-15-33-19-21-38-22-20-33/h1-4,7-14H,5-6,15-22H2,(H,32,36)/p+1
AuxInfo	1/1/N:1,4,3,2,28,21,5,12,9,8,6,7,10,11,30,29,23,22,24,25,26,27,13,17,14,18,16,15,20,19,38,34,33,32,31,36,35,37/E:(11,12)(13,14)(19,20)(21,22)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;s2;s3;d6;s7;s4;s6d7;d5;d8;d9s15;s10d11;d12s14;s13;s14;;s21;s21;;;s24;s25;;s28;s28;s15s19s22;s16s23s29;s24s25s30;s17s20;d19;d20;s26s27;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;s33;/rC:-2.8482,-8.6704,0;3.9567,-.5076,0;3.9596,.4979,0;-3.806,-8.3827,0;-2.1162,-7.989,0;.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;-4.0341,-7.4037,0;.3672,-3.3031,0;-2.3443,-7.01,0;2.2192,-.5026,0;2.222,.5029,0;-1.1044,-4.6728,0;-3.3044,-6.7124,0;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;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;-3.5313,-5.7385,0;-2.7348,-9.1573,0;4.3887,-.7594,0;4.3936,.7462,0;-4.1705,-8.725,0;-1.638,-8.1349,0;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;-4.513,-7.2599,0;-.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	CHEMBL5187312_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187312_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187312_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187312_p7.sdf