CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195053_p7 (2537718)

Formula C₃₀H₃₅N₄O₃

MW 499.63

InChIKey DOSANIPLACRYCO-QRDKUSSZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 37

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 0

XLogP3 0

XLogP 3.72

logP 4.8732

PSA 66.32

MR 158.128

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.63418

PM7_Total_Energy_ev -5780.8035

PM7_Electronic_Energy_ev -58420.90121

PM7_Dipole_Debye 20.86706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.872

PM7_LUMO_Energy_ev -3.615

PM7_COSMO_Area_square_ang 481.98

PM7_COSMO_Volue_cubic_ang 619.85

PM7_Electron_Affinity_ev 3.615

PM7_Ionization_Energy_ev 10.872

PM7_Energy_Gap_ev 7.257

PM7_Global_Hardness_ev 3.6285

PM7_Global_Softness_ev 0.27559597629874605

PM7_Chemical_Potential_ev -7.2435

PM7_Electronigativity_ev 7.2435

PM7_Back_Donation_Energy_ev -0.907125

PM7_Electrophilicity_ev 7.23002511368334

OPENEYE_Name ~{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(cc1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccccc4N(CCC3)CCC[NH+]5CCOCC5

Canonical_SMILES O=C(c1ccccc1)Nc1ccc(cc1)C(=O)N1CCCN(c2c1cccc2)CCC[NH+]1CCOCC1

InChI 1/C30H34N4O3/c35-29(24-8-2-1-3-9-24)31-26-14-12-25(13-15-26)30(36)34-19-7-18-33(27-10-4-5-11-28(27)34)17-6-16-32-20-22-37-23-21-32/h1-5,8-15H,6-7,16-23H2,(H,31,35)/p+1/fC30H35N4O3/h31-32H/q+1

InChI_3D 1S/C30H34N4O3/c35-29(24-8-2-1-3-9-24)31-26-14-12-25(13-15-26)30(36)34-19-7-18-33(27-10-4-5-11-28(27)34)17-6-16-32-20-22-37-23-21-32/h1-5,8-15H,6-7,16-23H2,(H,31,35)/p+1

AuxInfo 1/1/N:1,2,3,5,4,28,21,6,7,11,10,8,9,12,13,30,29,23,22,24,25,26,27,15,14,18,17,16,20,19,34,33,32,31,36,35,37/E:(2,3)(8,9)(12,13)(14,15)(20,21)(22,23)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5;d8;s9;s8d9;d6s7;d10;d11s16;s12d13;s14;s15;;s21;s21;;;s24;s25;;s28;s28;s16s19s22;s17s23s29;s24s25s30;s18s20;d19;d20;s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;s33;/rC:-3.8159,-8.3798,0;-4.0428,-7.4058,0;-2.8607,-8.6758,0;3.9567,-.5076,0;3.9596,.4979,0;-3.307,-6.7209,0;-2.1249,-7.9909,0;.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;.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;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;-4.1819,-8.7204,0;-4.521,-7.2599,0;-2.7494,-9.1632,0;4.3887,-.7594,0;4.3936,.7462,0;-3.4205,-6.234,0;-1.6473,-8.139,0;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;-.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 CHEMBL5195053_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195053_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195053_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195053_p7.sdf

Formula	C₃₀H₃₅N₄O₃
MW	499.63
InChIKey	DOSANIPLACRYCO-QRDKUSSZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	37
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	0
XLogP3	0
XLogP	3.72
logP	4.8732
PSA	66.32
MR	158.128
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.63418
PM7_Total_Energy_ev	-5780.8035
PM7_Electronic_Energy_ev	-58420.90121
PM7_Dipole_Debye	20.86706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.872
PM7_LUMO_Energy_ev	-3.615
PM7_COSMO_Area_square_ang	481.98
PM7_COSMO_Volue_cubic_ang	619.85
PM7_Electron_Affinity_ev	3.615
PM7_Ionization_Energy_ev	10.872
PM7_Energy_Gap_ev	7.257
PM7_Global_Hardness_ev	3.6285
PM7_Global_Softness_ev	0.27559597629874605
PM7_Chemical_Potential_ev	-7.2435
PM7_Electronigativity_ev	7.2435
PM7_Back_Donation_Energy_ev	-0.907125
PM7_Electrophilicity_ev	7.23002511368334
OPENEYE_Name	~{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(cc1)C(=O)Nc2ccc(cc2)C(=O)N3c4ccccc4N(CCC3)CCC[NH+]5CCOCC5
Canonical_SMILES	O=C(c1ccccc1)Nc1ccc(cc1)C(=O)N1CCCN(c2c1cccc2)CCC[NH+]1CCOCC1
InChI	1/C30H34N4O3/c35-29(24-8-2-1-3-9-24)31-26-14-12-25(13-15-26)30(36)34-19-7-18-33(27-10-4-5-11-28(27)34)17-6-16-32-20-22-37-23-21-32/h1-5,8-15H,6-7,16-23H2,(H,31,35)/p+1/fC30H35N4O3/h31-32H/q+1
InChI_3D	1S/C30H34N4O3/c35-29(24-8-2-1-3-9-24)31-26-14-12-25(13-15-26)30(36)34-19-7-18-33(27-10-4-5-11-28(27)34)17-6-16-32-20-22-37-23-21-32/h1-5,8-15H,6-7,16-23H2,(H,31,35)/p+1
AuxInfo	1/1/N:1,2,3,5,4,28,21,6,7,11,10,8,9,12,13,30,29,23,22,24,25,26,27,15,14,18,17,16,20,19,34,33,32,31,36,35,37/E:(2,3)(8,9)(12,13)(14,15)(20,21)(22,23)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;s4;s5;d8;s9;s8d9;d6s7;d10;d11s16;s12d13;s14;s15;;s21;s21;;;s24;s25;;s28;s28;s16s19s22;s17s23s29;s24s25s30;s18s20;d19;d20;s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;s33;/rC:-3.8159,-8.3798,0;-4.0428,-7.4058,0;-2.8607,-8.6758,0;3.9567,-.5076,0;3.9596,.4979,0;-3.307,-6.7209,0;-2.1249,-7.9909,0;.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;.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;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;-4.1819,-8.7204,0;-4.521,-7.2599,0;-2.7494,-9.1632,0;4.3887,-.7594,0;4.3936,.7462,0;-3.4205,-6.234,0;-1.6473,-8.139,0;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;-.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	CHEMBL5195053_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195053_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195053_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195053_p7.sdf