CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187046_p7 (2528925)

Formula C₃₆H₃₈ClN₄O₃

MW 610.17

InChIKey FONSYKVQZMLQHR-YDPVOQAJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 82

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 87

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 6.2

logP 7.1936

PSA 66.32

MR 188.574

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.52746

PM7_Total_Energy_ev -6825.03514

PM7_Electronic_Energy_ev -75215.45412

PM7_Dipole_Debye 22.05171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.862

PM7_LUMO_Energy_ev -3.693

PM7_COSMO_Area_square_ang 560.81

PM7_COSMO_Volue_cubic_ang 747.06

PM7_Electron_Affinity_ev 3.693

PM7_Ionization_Energy_ev 10.862

PM7_Energy_Gap_ev 7.169

PM7_Global_Hardness_ev 3.5845

PM7_Global_Softness_ev 0.2789789370902497

PM7_Chemical_Potential_ev -7.2775

PM7_Electronigativity_ev 7.2775

PM7_Back_Donation_Energy_ev -0.896125

PM7_Electrophilicity_ev 7.387642104896081

OPENEYE_Name ~{N}-[4-[(1~{S})-7-chloro-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(cc3)C(=O)N4c5cc(ccc5N(CCC4)CCC[NH+]6CCOCC6)Cl

Canonical_SMILES Clc1ccc2c(c1)N(CCCN2CCC[NH+]1CCOCC1)C(=O)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1

InChI 1/C36H37ClN4O3/c37-29-14-17-33-34(26-29)41(21-7-20-40(33)19-6-18-39-22-24-44-25-23-39)36(43)28-12-15-30(16-13-28)38-35(42)32-11-5-4-10-31(32)27-8-2-1-3-9-27/h1-5,8-17,26H,6-7,18-25H2,(H,38,42)/p+1/fC36H38ClN4O3/h38-39H/q+1

InChI_3D 1S/C36H37ClN4O3/c37-29-14-17-33-34(26-29)41(21-7-20-40(33)19-6-18-39-22-24-44-25-23-39)36(43)28-12-15-30(16-13-28)38-35(42)32-11-5-4-10-31(32)27-8-2-1-3-9-27/h1-5,8-17,26H,6-7,18-25H2,(H,38,42)/p+1

AuxInfo 1/1/N:1,2,3,4,5,34,27,6,7,8,9,10,11,15,13,14,12,36,35,29,28,30,31,32,33,16,17,19,24,23,18,20,21,22,26,25,44,40,39,38,37,42,41,43/E:(2,3)(8,9)(12,13)(15,16)(22,23)(24,25)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;;d10;s11;d12;;d6s7;d8s17;s10d11;d9s18;s12;s16d21;s13d14;s15d16;s19;s20;;s27;s27;;;s30;s31;;s34;s34;s22s25s28;s21s29s35;s30s31s36;s23s26;d25;d26;s32s33;s24;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;s35;s35;s36;s36;s40;s39;/rC:1.4669,-9.1043,0;.7348,-9.7856,0;1.2485,-8.1284,0;-3.8159,-8.3798,0;-4.0428,-7.4058,0;-.2253,-9.488,0;.2884,-7.8308,0;-2.8607,-8.6758,0;-3.307,-6.7209,0;.5941,-4.277,0;-.588,-3.007,0;3.0895,1.006,0;-.1417,-4.9619,0;-1.3238,-3.6919,0;3.9596,.4979,0;3.0837,-1.0052,0;-.4534,-8.5091,0;-2.1249,-7.9909,0;.3672,-3.3031,0;-2.3443,-7.01,0;2.222,.5029,0;2.2192,-.5026,0;-1.1044,-4.6728,0;3.9567,-.5076,0;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;4.8206,-1.0112,0;1.9444,-9.2523,0;.8461,-10.2731,0;1.616,-7.7894,0;-4.1819,-8.7204,0;-4.521,-7.2599,0;-.5913,-9.8287,0;.1792,-7.3428,0;-2.7494,-9.1632,0;-3.4205,-6.234,0;1.0723,-4.423,0;-.6994,-2.5196,0;3.0903,1.506,0;-.0283,-5.4489,0;-1.8014,-3.5439,0;4.3936,.7462,0;3.0816,-1.5052,0;-.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 CHEMBL5187046_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187046_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187046_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187046_p7.sdf

Formula	C₃₆H₃₈ClN₄O₃
MW	610.17
InChIKey	FONSYKVQZMLQHR-YDPVOQAJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	82
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	87
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	6.2
logP	7.1936
PSA	66.32
MR	188.574
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.52746
PM7_Total_Energy_ev	-6825.03514
PM7_Electronic_Energy_ev	-75215.45412
PM7_Dipole_Debye	22.05171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.862
PM7_LUMO_Energy_ev	-3.693
PM7_COSMO_Area_square_ang	560.81
PM7_COSMO_Volue_cubic_ang	747.06
PM7_Electron_Affinity_ev	3.693
PM7_Ionization_Energy_ev	10.862
PM7_Energy_Gap_ev	7.169
PM7_Global_Hardness_ev	3.5845
PM7_Global_Softness_ev	0.2789789370902497
PM7_Chemical_Potential_ev	-7.2775
PM7_Electronigativity_ev	7.2775
PM7_Back_Donation_Energy_ev	-0.896125
PM7_Electrophilicity_ev	7.387642104896081
OPENEYE_Name	~{N}-[4-[(1~{S})-7-chloro-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(cc3)C(=O)N4c5cc(ccc5N(CCC4)CCC[NH+]6CCOCC6)Cl
Canonical_SMILES	Clc1ccc2c(c1)N(CCCN2CCC[NH+]1CCOCC1)C(=O)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1
InChI	1/C36H37ClN4O3/c37-29-14-17-33-34(26-29)41(21-7-20-40(33)19-6-18-39-22-24-44-25-23-39)36(43)28-12-15-30(16-13-28)38-35(42)32-11-5-4-10-31(32)27-8-2-1-3-9-27/h1-5,8-17,26H,6-7,18-25H2,(H,38,42)/p+1/fC36H38ClN4O3/h38-39H/q+1
InChI_3D	1S/C36H37ClN4O3/c37-29-14-17-33-34(26-29)41(21-7-20-40(33)19-6-18-39-22-24-44-25-23-39)36(43)28-12-15-30(16-13-28)38-35(42)32-11-5-4-10-31(32)27-8-2-1-3-9-27/h1-5,8-17,26H,6-7,18-25H2,(H,38,42)/p+1
AuxInfo	1/1/N:1,2,3,4,5,34,27,6,7,8,9,10,11,15,13,14,12,36,35,29,28,30,31,32,33,16,17,19,24,23,18,20,21,22,26,25,44,40,39,38,37,42,41,43/E:(2,3)(8,9)(12,13)(15,16)(22,23)(24,25)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;;d10;s11;d12;;d6s7;d8s17;s10d11;d9s18;s12;s16d21;s13d14;s15d16;s19;s20;;s27;s27;;;s30;s31;;s34;s34;s22s25s28;s21s29s35;s30s31s36;s23s26;d25;d26;s32s33;s24;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;s35;s35;s36;s36;s40;s39;/rC:1.4669,-9.1043,0;.7348,-9.7856,0;1.2485,-8.1284,0;-3.8159,-8.3798,0;-4.0428,-7.4058,0;-.2253,-9.488,0;.2884,-7.8308,0;-2.8607,-8.6758,0;-3.307,-6.7209,0;.5941,-4.277,0;-.588,-3.007,0;3.0895,1.006,0;-.1417,-4.9619,0;-1.3238,-3.6919,0;3.9596,.4979,0;3.0837,-1.0052,0;-.4534,-8.5091,0;-2.1249,-7.9909,0;.3672,-3.3031,0;-2.3443,-7.01,0;2.222,.5029,0;2.2192,-.5026,0;-1.1044,-4.6728,0;3.9567,-.5076,0;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;4.8206,-1.0112,0;1.9444,-9.2523,0;.8461,-10.2731,0;1.616,-7.7894,0;-4.1819,-8.7204,0;-4.521,-7.2599,0;-.5913,-9.8287,0;.1792,-7.3428,0;-2.7494,-9.1632,0;-3.4205,-6.234,0;1.0723,-4.423,0;-.6994,-2.5196,0;3.0903,1.506,0;-.0283,-5.4489,0;-1.8014,-3.5439,0;4.3936,.7462,0;3.0816,-1.5052,0;-.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	CHEMBL5187046_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187046_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187046_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187046_p7.sdf