CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192961_p0 (2535411)

Formula C₃₇H₄₀N₄O₂

MW 572.75

InChIKey FXXUCVMJXTWLKE-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.32

logP 7.4797

PSA 55.89

MR 186.324

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.02039

PM7_Total_Energy_ev -6419.1936

PM7_Electronic_Energy_ev -68018.63069

PM7_Dipole_Debye 8.47791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.613

PM7_LUMO_Energy_ev -0.74

PM7_COSMO_Area_square_ang 578.34

PM7_COSMO_Volue_cubic_ang 729.71

PM7_Electron_Affinity_ev 0.74

PM7_Ionization_Energy_ev 7.613

PM7_Energy_Gap_ev 6.873

PM7_Global_Hardness_ev 3.4365

PM7_Global_Softness_ev 0.29099374363451186

PM7_Chemical_Potential_ev -4.1765

PM7_Electronigativity_ev 4.1765

PM7_Back_Donation_Energy_ev -0.859125

PM7_Electrophilicity_ev 2.5379240870071293

OPENEYE_Name 2-phenyl-~{N}-[4-[1-[3-(1-piperidyl)propyl]-3,4-dihydro-2~{H}-1,5-benzodiazepine-5-carbonyl]phenyl]benzamide

SMILES c1ccc(cc1)c2ccccc2C(=O)Nc3ccc(cc3)C(=O)N4c5ccccc5N(CCC4)CCCN6CCCCC6

Canonical_SMILES O=C(N1CCCN(c2c1cccc2)CCCN1CCCCC1)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)/f/h38H

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)

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:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.7816,6.998,0;3.5149,6.3181,0;1.8244,6.7085,0;;3.2887,5.3386,0;1.5982,5.7291,0;.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;2.3292,5.0392,0;-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;2.5551,7.4438,0;3.1807,7.2993,0;3.7865,6.7379,0;3.9753,6.1231,0;1.3251,6.7352,0;1.7645,7.2049,0;-.3915,-.3111,0;-.391,.3116,0;3.7881,5.3134,0;3.3515,4.8426,0;1.3242,5.3109,0;1.1384,5.9254,0;.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;

Duplicates CHEMBL5192961_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192961_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192961_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192961_p0.sdf

Formula	C₃₇H₄₀N₄O₂
MW	572.75
InChIKey	FXXUCVMJXTWLKE-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.32
logP	7.4797
PSA	55.89
MR	186.324
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.02039
PM7_Total_Energy_ev	-6419.1936
PM7_Electronic_Energy_ev	-68018.63069
PM7_Dipole_Debye	8.47791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.613
PM7_LUMO_Energy_ev	-0.74
PM7_COSMO_Area_square_ang	578.34
PM7_COSMO_Volue_cubic_ang	729.71
PM7_Electron_Affinity_ev	0.74
PM7_Ionization_Energy_ev	7.613
PM7_Energy_Gap_ev	6.873
PM7_Global_Hardness_ev	3.4365
PM7_Global_Softness_ev	0.29099374363451186
PM7_Chemical_Potential_ev	-4.1765
PM7_Electronigativity_ev	4.1765
PM7_Back_Donation_Energy_ev	-0.859125
PM7_Electrophilicity_ev	2.5379240870071293
OPENEYE_Name	2-phenyl-~{N}-[4-[1-[3-(1-piperidyl)propyl]-3,4-dihydro-2~{H}-1,5-benzodiazepine-5-carbonyl]phenyl]benzamide
SMILES	c1ccc(cc1)c2ccccc2C(=O)Nc3ccc(cc3)C(=O)N4c5ccccc5N(CCC4)CCCN6CCCCC6
Canonical_SMILES	O=C(N1CCCN(c2c1cccc2)CCCN1CCCCC1)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)/f/h38H
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)
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:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.7816,6.998,0;3.5149,6.3181,0;1.8244,6.7085,0;;3.2887,5.3386,0;1.5982,5.7291,0;.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;2.3292,5.0392,0;-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;2.5551,7.4438,0;3.1807,7.2993,0;3.7865,6.7379,0;3.9753,6.1231,0;1.3251,6.7352,0;1.7645,7.2049,0;-.3915,-.3111,0;-.391,.3116,0;3.7881,5.3134,0;3.3515,4.8426,0;1.3242,5.3109,0;1.1384,5.9254,0;.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;
Duplicates	CHEMBL5192961_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192961_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192961_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192961_p0.sdf