CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188374_p7 (2530353)

Formula C₃₁H₃₇N₄O₃

MW 513.66

InChIKey BZBSFTDJDLHACY-RUEVVATKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 79

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 4.02

logP 5.1816

PSA 66.32

MR 163.094

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.83243

PM7_Total_Energy_ev -5930.94206

PM7_Electronic_Energy_ev -61103.86392

PM7_Dipole_Debye 22.0332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.869

PM7_LUMO_Energy_ev -3.618

PM7_COSMO_Area_square_ang 497.89

PM7_COSMO_Volue_cubic_ang 642.04

PM7_Electron_Affinity_ev 3.618

PM7_Ionization_Energy_ev 10.869

PM7_Energy_Gap_ev 7.251

PM7_Global_Hardness_ev 3.6255

PM7_Global_Softness_ev 0.2758240242725141

PM7_Chemical_Potential_ev -7.2435

PM7_Electronigativity_ev 7.2435

PM7_Back_Donation_Energy_ev -0.906375

PM7_Electrophilicity_ev 7.2360077575506825

OPENEYE_Name 2-methyl-~{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)C

Canonical_SMILES O=C(N1CCCN(c2c1cccc2)CCC[NH+]1CCOCC1)c1ccc(cc1)NC(=O)c1ccccc1C

InChI 1/C31H36N4O3/c1-24-8-2-3-9-27(24)30(36)32-26-14-12-25(13-15-26)31(37)35-19-7-18-34(28-10-4-5-11-29(28)35)17-6-16-33-20-22-38-23-21-33/h2-5,8-15H,6-7,16-23H2,1H3,(H,32,36)/p+1/fC31H37N4O3/h32-33H/q+1

InChI_3D 1S/C31H36N4O3/c1-24-8-2-3-9-27(24)30(36)32-26-14-12-25(13-15-26)31(37)35-19-7-18-34(28-10-4-5-11-29(28)35)17-6-16-33-20-22-38-23-21-33/h2-5,8-15H,6-7,16-23H2,1H3,(H,32,36)/p+1

AuxInfo 1/1/N:28,2,1,4,3,29,21,8,5,10,9,6,7,11,12,31,30,23,22,24,25,26,27,15,13,18,14,17,16,20,19,35,34,33,32,37,36,38/E:(12,13)(14,15)(20,21)(22,23)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;s3;s4;d6;s7;s6d7;d5;d8s14;d9;d10s16;s11d12;s13;s14;;s21;s21;;;s24;s25;s15;;s29;s29;s16s19s22;s17s23s30;s24s25s31;s18s20;d19;d20;s26s27;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;s28;s29;s29;s30;s30;s31;s31;s35;s34;/rC:-4.0283,-7.4025,0;-4.9861,-7.1149,0;3.9567,-.5076,0;3.9596,.4979,0;-3.2963,-6.7212,0;.5941,-4.277,0;-.588,-3.007,0;-5.2142,-6.1359,0;3.0837,-1.0052,0;3.0895,1.006,0;-.1417,-4.9619,0;-1.3238,-3.6919,0;.3672,-3.3031,0;-3.5244,-5.7422,0;-4.4845,-5.4446,0;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;-4.7114,-4.4707,0;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;-3.9148,-7.8895,0;-5.3506,-7.4571,0;4.3887,-.7594,0;4.3936,.7462,0;-2.8181,-6.8671,0;1.0723,-4.423,0;-.6994,-2.5196,0;-5.693,-5.9921,0;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;1.8946,6.6145,0;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;-5.1984,-4.5841,0;-4.2245,-4.3572,0;-4.8249,-3.9837,0;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 CHEMBL5188374_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188374_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188374_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188374_p7.sdf

Formula	C₃₁H₃₇N₄O₃
MW	513.66
InChIKey	BZBSFTDJDLHACY-RUEVVATKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	79
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	4.02
logP	5.1816
PSA	66.32
MR	163.094
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.83243
PM7_Total_Energy_ev	-5930.94206
PM7_Electronic_Energy_ev	-61103.86392
PM7_Dipole_Debye	22.0332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.869
PM7_LUMO_Energy_ev	-3.618
PM7_COSMO_Area_square_ang	497.89
PM7_COSMO_Volue_cubic_ang	642.04
PM7_Electron_Affinity_ev	3.618
PM7_Ionization_Energy_ev	10.869
PM7_Energy_Gap_ev	7.251
PM7_Global_Hardness_ev	3.6255
PM7_Global_Softness_ev	0.2758240242725141
PM7_Chemical_Potential_ev	-7.2435
PM7_Electronigativity_ev	7.2435
PM7_Back_Donation_Energy_ev	-0.906375
PM7_Electrophilicity_ev	7.2360077575506825
OPENEYE_Name	2-methyl-~{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)C
Canonical_SMILES	O=C(N1CCCN(c2c1cccc2)CCC[NH+]1CCOCC1)c1ccc(cc1)NC(=O)c1ccccc1C
InChI	1/C31H36N4O3/c1-24-8-2-3-9-27(24)30(36)32-26-14-12-25(13-15-26)31(37)35-19-7-18-34(28-10-4-5-11-29(28)35)17-6-16-33-20-22-38-23-21-33/h2-5,8-15H,6-7,16-23H2,1H3,(H,32,36)/p+1/fC31H37N4O3/h32-33H/q+1
InChI_3D	1S/C31H36N4O3/c1-24-8-2-3-9-27(24)30(36)32-26-14-12-25(13-15-26)31(37)35-19-7-18-34(28-10-4-5-11-29(28)35)17-6-16-33-20-22-38-23-21-33/h2-5,8-15H,6-7,16-23H2,1H3,(H,32,36)/p+1
AuxInfo	1/1/N:28,2,1,4,3,29,21,8,5,10,9,6,7,11,12,31,30,23,22,24,25,26,27,15,13,18,14,17,16,20,19,35,34,33,32,37,36,38/E:(12,13)(14,15)(20,21)(22,23)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;s3;s4;d6;s7;s6d7;d5;d8s14;d9;d10s16;s11d12;s13;s14;;s21;s21;;;s24;s25;s15;;s29;s29;s16s19s22;s17s23s30;s24s25s31;s18s20;d19;d20;s26s27;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;s28;s29;s29;s30;s30;s31;s31;s35;s34;/rC:-4.0283,-7.4025,0;-4.9861,-7.1149,0;3.9567,-.5076,0;3.9596,.4979,0;-3.2963,-6.7212,0;.5941,-4.277,0;-.588,-3.007,0;-5.2142,-6.1359,0;3.0837,-1.0052,0;3.0895,1.006,0;-.1417,-4.9619,0;-1.3238,-3.6919,0;.3672,-3.3031,0;-3.5244,-5.7422,0;-4.4845,-5.4446,0;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;-4.7114,-4.4707,0;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;-3.9148,-7.8895,0;-5.3506,-7.4571,0;4.3887,-.7594,0;4.3936,.7462,0;-2.8181,-6.8671,0;1.0723,-4.423,0;-.6994,-2.5196,0;-5.693,-5.9921,0;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;1.8946,6.6145,0;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;-5.1984,-4.5841,0;-4.2245,-4.3572,0;-4.8249,-3.9837,0;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	CHEMBL5188374_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188374_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188374_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188374_p7.sdf