CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192961_p7 (2535412)

Formula C₃₇H₄₁N₄O₂

MW 573.76

InChIKey FXXUCVMJXTWLKE-URCYPNCINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 84

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 89

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.32

logP 7.6939

PSA 57.09

MR 187.286

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.97237

PM7_Total_Energy_ev -6426.90161

PM7_Electronic_Energy_ev -72021.99703

PM7_Dipole_Debye 23.6308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.704

PM7_LUMO_Energy_ev -3.266

PM7_COSMO_Area_square_ang 550.76

PM7_COSMO_Volue_cubic_ang 728.65

PM7_Electron_Affinity_ev 3.266

PM7_Ionization_Energy_ev 10.704

PM7_Energy_Gap_ev 7.438

PM7_Global_Hardness_ev 3.719

PM7_Global_Softness_ev 0.26888948642108096

PM7_Chemical_Potential_ev -6.985

PM7_Electronigativity_ev 6.985

PM7_Back_Donation_Energy_ev -0.92975

PM7_Electrophilicity_ev 6.559589271309492

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

SMILES c1ccc(cc1)c2ccccc2C(=O)Nc3ccc(cc3)C(=O)N4c5ccccc5N(CCC4)CCC[NH+]6CCCCC6

Canonical_SMILES O=C(N1CCCN(c2c1cccc2)CCC[NH+]1CCCCC1)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1

InChI 1/C37H40N4O2/c42-36(33-16-6-5-15-32(33)29-13-3-1-4-14-29)38-31-21-19-30(20-22-31)37(43)41-28-12-27-40(34-17-7-8-18-35(34)41)26-11-25-39-23-9-2-10-24-39/h1,3-8,13-22H,2,9-12,23-28H2,(H,38,42)/p+1/fC37H41N4O2/h38-39H/q+1

InChI_3D 1S/C37H40N4O2/c42-36(33-16-6-5-15-32(33)29-13-3-1-4-14-29)38-31-21-19-30(20-22-31)37(43)41-28-12-27-40(34-17-7-8-18-35(34)41)26-11-25-39-23-9-2-10-24-39/h1,3-8,13-22H,2,9-12,23-28H2,(H,38,42)/p+1

AuxInfo 1/1/N:1,27,2,3,4,5,7,6,28,29,35,30,8,9,10,11,15,14,12,13,16,17,31,32,37,36,34,33,18,20,24,19,21,23,22,26,25,41,40,39,38,43,42/E:(3,4)(9,10)(13,14)(19,20)(21,22)(23,24)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;;;s6;s7;d12;s13;d8s9;d10s18;s12d13;d11s19;d14;d15s22;s16d17;s20;s21;;s27;s27;;s28;s29;s30;s30;;s35;s35;s22s25s33;s23s34s36;s31s32s37;s24s26;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s41;s40;/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;3.9567,-.5076,0;3.9596,.4979,0;-.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;3.0837,-1.0052,0;3.0895,1.006,0;-.1417,-4.9619,0;-1.3238,-3.6919,0;-.4534,-8.5091,0;-2.1249,-7.9909,0;.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;4.106,6.9765,0;4.2288,5.984,0;3.1875,7.3718,0;;3.4247,5.3808,0;2.3834,6.7685,0;.436,-.9143,0;.4384,.9159,0;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;1.9444,-9.2523,0;.8461,-10.2731,0;1.616,-7.7894,0;-4.1819,-8.7204,0;-4.521,-7.2599,0;4.3887,-.7594,0;4.3936,.7462,0;-.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;3.0816,-1.5052,0;3.0903,1.506,0;-.0283,-5.4489,0;-1.8014,-3.5439,0;4.22,7.4634,0;4.6053,6.9498,0;4.7069,6.1302,0;4.4553,5.5383,0;2.8228,7.7139,0;3.4615,7.7901,0;-.3915,-.3111,0;-.391,.3116,0;3.7904,5.0397,0;3.1532,4.9609,0;1.9044,6.6252,0;2.1582,7.215,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;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;1.9988,5.7981,0;

Duplicates CHEMBL5192961_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192961_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192961_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192961_p7.sdf

Formula	C₃₇H₄₁N₄O₂
MW	573.76
InChIKey	FXXUCVMJXTWLKE-URCYPNCINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	84
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	89
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.32
logP	7.6939
PSA	57.09
MR	187.286
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.97237
PM7_Total_Energy_ev	-6426.90161
PM7_Electronic_Energy_ev	-72021.99703
PM7_Dipole_Debye	23.6308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.704
PM7_LUMO_Energy_ev	-3.266
PM7_COSMO_Area_square_ang	550.76
PM7_COSMO_Volue_cubic_ang	728.65
PM7_Electron_Affinity_ev	3.266
PM7_Ionization_Energy_ev	10.704
PM7_Energy_Gap_ev	7.438
PM7_Global_Hardness_ev	3.719
PM7_Global_Softness_ev	0.26888948642108096
PM7_Chemical_Potential_ev	-6.985
PM7_Electronigativity_ev	6.985
PM7_Back_Donation_Energy_ev	-0.92975
PM7_Electrophilicity_ev	6.559589271309492
OPENEYE_Name	2-phenyl-~{N}-[4-[(1~{S})-1-(3-piperidin-1-ium-1-ylpropyl)-3,4-dihydro-2~{H}-1,5-benzodiazepine-5-carbonyl]phenyl]benzamide
SMILES	c1ccc(cc1)c2ccccc2C(=O)Nc3ccc(cc3)C(=O)N4c5ccccc5N(CCC4)CCC[NH+]6CCCCC6
Canonical_SMILES	O=C(N1CCCN(c2c1cccc2)CCC[NH+]1CCCCC1)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1
InChI	1/C37H40N4O2/c42-36(33-16-6-5-15-32(33)29-13-3-1-4-14-29)38-31-21-19-30(20-22-31)37(43)41-28-12-27-40(34-17-7-8-18-35(34)41)26-11-25-39-23-9-2-10-24-39/h1,3-8,13-22H,2,9-12,23-28H2,(H,38,42)/p+1/fC37H41N4O2/h38-39H/q+1
InChI_3D	1S/C37H40N4O2/c42-36(33-16-6-5-15-32(33)29-13-3-1-4-14-29)38-31-21-19-30(20-22-31)37(43)41-28-12-27-40(34-17-7-8-18-35(34)41)26-11-25-39-23-9-2-10-24-39/h1,3-8,13-22H,2,9-12,23-28H2,(H,38,42)/p+1
AuxInfo	1/1/N:1,27,2,3,4,5,7,6,28,29,35,30,8,9,10,11,15,14,12,13,16,17,31,32,37,36,34,33,18,20,24,19,21,23,22,26,25,41,40,39,38,43,42/E:(3,4)(9,10)(13,14)(19,20)(21,22)(23,24)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;;;s6;s7;d12;s13;d8s9;d10s18;s12d13;d11s19;d14;d15s22;s16d17;s20;s21;;s27;s27;;s28;s29;s30;s30;;s35;s35;s22s25s33;s23s34s36;s31s32s37;s24s26;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s41;s40;/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;3.9567,-.5076,0;3.9596,.4979,0;-.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;3.0837,-1.0052,0;3.0895,1.006,0;-.1417,-4.9619,0;-1.3238,-3.6919,0;-.4534,-8.5091,0;-2.1249,-7.9909,0;.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;4.106,6.9765,0;4.2288,5.984,0;3.1875,7.3718,0;;3.4247,5.3808,0;2.3834,6.7685,0;.436,-.9143,0;.4384,.9159,0;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;1.9444,-9.2523,0;.8461,-10.2731,0;1.616,-7.7894,0;-4.1819,-8.7204,0;-4.521,-7.2599,0;4.3887,-.7594,0;4.3936,.7462,0;-.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;3.0816,-1.5052,0;3.0903,1.506,0;-.0283,-5.4489,0;-1.8014,-3.5439,0;4.22,7.4634,0;4.6053,6.9498,0;4.7069,6.1302,0;4.4553,5.5383,0;2.8228,7.7139,0;3.4615,7.7901,0;-.3915,-.3111,0;-.391,.3116,0;3.7904,5.0397,0;3.1532,4.9609,0;1.9044,6.6252,0;2.1582,7.215,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;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;1.9988,5.7981,0;
Duplicates	CHEMBL5192961_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192961_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192961_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192961_p7.sdf