CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199628_p7 (2542608)

Formula C₃₇H₄₁N₄O₃

MW 589.76

InChIKey YSLXWUFMIJCQAD-VEXPXZNYNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 85

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 90

Rotat_Bonds 10

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 2

XLogP3 0

XLogP 5.88

logP 6.8486

PSA 66.32

MR 188.53

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.06108

PM7_Total_Energy_ev -6721.73365

PM7_Electronic_Energy_ev -76055.218

PM7_Dipole_Debye 23.00613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.747

PM7_LUMO_Energy_ev -3.609

PM7_COSMO_Area_square_ang 547.21

PM7_COSMO_Volue_cubic_ang 746.21

PM7_Electron_Affinity_ev 3.609

PM7_Ionization_Energy_ev 10.747

PM7_Energy_Gap_ev 7.138

PM7_Global_Hardness_ev 3.569

PM7_Global_Softness_ev 0.2801905295601009

PM7_Chemical_Potential_ev -7.178

PM7_Electronigativity_ev 7.178

PM7_Back_Donation_Energy_ev -0.89225

PM7_Electrophilicity_ev 7.218224152423648

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

SMILES c1ccc(cc1)c2ccccc2C(=O)Nc3ccc(c(c3)C)C(=O)N4c5ccccc5N(CCC4)CCC[NH+]6CCOCC6

Canonical_SMILES Cc1cc(ccc1C(=O)N1CCCN(c2c1cccc2)CCC[NH+]1CCOCC1)NC(=O)c1ccccc1c1ccccc1

InChI 1/C37H40N4O3/c1-28-27-30(38-36(42)33-14-6-5-13-32(33)29-11-3-2-4-12-29)17-18-31(28)37(43)41-22-10-21-40(34-15-7-8-16-35(34)41)20-9-19-39-23-25-44-26-24-39/h2-8,11-18,27H,9-10,19-26H2,1H3,(H,38,42)/p+1/fC37H41N4O3/h38-39H/q+1

InChI_3D 1S/C37H40N4O3/c1-28-27-30(38-36(42)33-14-6-5-13-32(33)29-11-3-2-4-12-29)17-18-31(28)37(43)41-22-10-21-40(34-15-7-8-16-35(34)41)20-9-19-39-23-25-44-26-24-39/h2-8,11-18,27H,9-10,19-26H2,1H3,(H,38,42)/p+1

AuxInfo 1/1/N:34,1,2,3,4,5,7,6,35,27,8,9,10,11,14,13,15,12,37,36,29,28,30,31,32,33,16,21,17,24,20,18,19,23,22,26,25,41,40,39,38,43,42,44/E:(3,4)(11,12)(23,24)(25,26)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;;s6;s7;d12;;d8s9;d10s17;d11s18;s12;s16d20;d13;d14s22;s15d16;s20;s19;;s27;s27;;;s30;s31;s21;;s35;s35;s22s25s28;s23s29s36;s30s31s37;s24s26;d25;d26;s32s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s41;s40;/rC:-5.3404,-1.7908,0;-6.0724,-2.4722,0;-4.3826,-2.0785,0;-4.996,-7.1119,0;-4.0408,-7.408,0;3.9567,-.5076,0;3.9596,.4979,0;-5.8443,-3.4511,0;-4.1545,-3.0574,0;-5.2229,-6.138,0;-3.305,-6.7231,0;-.588,-3.007,0;3.0837,-1.0052,0;3.0895,1.006,0;-1.3238,-3.6919,0;-.1417,-4.9619,0;-4.8842,-3.7487,0;-4.4871,-5.4531,0;-3.5244,-5.7422,0;.3672,-3.3031,0;.5941,-4.277,0;2.2192,-.5026,0;2.222,.5029,0;-1.1044,-4.6728,0;1.6481,-2.1108,0;-2.7924,-5.0609,0;;.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;1.5505,-4.5689,0;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;-3.0165,-4.0863,0;4.1025,6.9812,0;-5.4539,-1.3038,0;-6.5506,-2.3263,0;-4.0182,-1.7362,0;-5.362,-7.4526,0;-3.9295,-7.8954,0;4.3887,-.7594,0;4.3936,.7462,0;-6.2103,-3.7918,0;-3.6757,-3.2012,0;-5.7011,-5.992,0;-2.8274,-6.8711,0;-.6994,-2.5196,0;3.0816,-1.5052,0;3.0903,1.506,0;-1.8014,-3.5439,0;-.0283,-5.4489,0;-.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;1.4046,-5.0471,0;1.6964,-4.0907,0;2.0287,-4.7148,0;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;-1.7244,-5.8414,0;1.9986,5.7952,0;

Duplicates CHEMBL5199628_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199628_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199628_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199628_p7.sdf

Formula	C₃₇H₄₁N₄O₃
MW	589.76
InChIKey	YSLXWUFMIJCQAD-VEXPXZNYNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	85
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	90
Rotat_Bonds	10
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	2
XLogP3	0
XLogP	5.88
logP	6.8486
PSA	66.32
MR	188.53
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.06108
PM7_Total_Energy_ev	-6721.73365
PM7_Electronic_Energy_ev	-76055.218
PM7_Dipole_Debye	23.00613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.747
PM7_LUMO_Energy_ev	-3.609
PM7_COSMO_Area_square_ang	547.21
PM7_COSMO_Volue_cubic_ang	746.21
PM7_Electron_Affinity_ev	3.609
PM7_Ionization_Energy_ev	10.747
PM7_Energy_Gap_ev	7.138
PM7_Global_Hardness_ev	3.569
PM7_Global_Softness_ev	0.2801905295601009
PM7_Chemical_Potential_ev	-7.178
PM7_Electronigativity_ev	7.178
PM7_Back_Donation_Energy_ev	-0.89225
PM7_Electrophilicity_ev	7.218224152423648
OPENEYE_Name	~{N}-[3-methyl-4-[(1~{S})-1-(3-morpholin-4-ium-4-ylpropyl)-3,4-dihydro-2~{H}-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenyl-benzamide
SMILES	c1ccc(cc1)c2ccccc2C(=O)Nc3ccc(c(c3)C)C(=O)N4c5ccccc5N(CCC4)CCC[NH+]6CCOCC6
Canonical_SMILES	Cc1cc(ccc1C(=O)N1CCCN(c2c1cccc2)CCC[NH+]1CCOCC1)NC(=O)c1ccccc1c1ccccc1
InChI	1/C37H40N4O3/c1-28-27-30(38-36(42)33-14-6-5-13-32(33)29-11-3-2-4-12-29)17-18-31(28)37(43)41-22-10-21-40(34-15-7-8-16-35(34)41)20-9-19-39-23-25-44-26-24-39/h2-8,11-18,27H,9-10,19-26H2,1H3,(H,38,42)/p+1/fC37H41N4O3/h38-39H/q+1
InChI_3D	1S/C37H40N4O3/c1-28-27-30(38-36(42)33-14-6-5-13-32(33)29-11-3-2-4-12-29)17-18-31(28)37(43)41-22-10-21-40(34-15-7-8-16-35(34)41)20-9-19-39-23-25-44-26-24-39/h2-8,11-18,27H,9-10,19-26H2,1H3,(H,38,42)/p+1
AuxInfo	1/1/N:34,1,2,3,4,5,7,6,35,27,8,9,10,11,14,13,15,12,37,36,29,28,30,31,32,33,16,21,17,24,20,18,19,23,22,26,25,41,40,39,38,43,42,44/E:(3,4)(11,12)(23,24)(25,26)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;;s6;s7;d12;;d8s9;d10s17;d11s18;s12;s16d20;d13;d14s22;s15d16;s20;s19;;s27;s27;;;s30;s31;s21;;s35;s35;s22s25s28;s23s29s36;s30s31s37;s24s26;d25;d26;s32s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s41;s40;/rC:-5.3404,-1.7908,0;-6.0724,-2.4722,0;-4.3826,-2.0785,0;-4.996,-7.1119,0;-4.0408,-7.408,0;3.9567,-.5076,0;3.9596,.4979,0;-5.8443,-3.4511,0;-4.1545,-3.0574,0;-5.2229,-6.138,0;-3.305,-6.7231,0;-.588,-3.007,0;3.0837,-1.0052,0;3.0895,1.006,0;-1.3238,-3.6919,0;-.1417,-4.9619,0;-4.8842,-3.7487,0;-4.4871,-5.4531,0;-3.5244,-5.7422,0;.3672,-3.3031,0;.5941,-4.277,0;2.2192,-.5026,0;2.222,.5029,0;-1.1044,-4.6728,0;1.6481,-2.1108,0;-2.7924,-5.0609,0;;.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;1.5505,-4.5689,0;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;-3.0165,-4.0863,0;4.1025,6.9812,0;-5.4539,-1.3038,0;-6.5506,-2.3263,0;-4.0182,-1.7362,0;-5.362,-7.4526,0;-3.9295,-7.8954,0;4.3887,-.7594,0;4.3936,.7462,0;-6.2103,-3.7918,0;-3.6757,-3.2012,0;-5.7011,-5.992,0;-2.8274,-6.8711,0;-.6994,-2.5196,0;3.0816,-1.5052,0;3.0903,1.506,0;-1.8014,-3.5439,0;-.0283,-5.4489,0;-.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;1.4046,-5.0471,0;1.6964,-4.0907,0;2.0287,-4.7148,0;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;-1.7244,-5.8414,0;1.9986,5.7952,0;
Duplicates	CHEMBL5199628_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199628_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199628_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199628_p7.sdf