CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193621_p0 (2536127)

Formula C₃₇H₄₁N₅O₂

MW 587.76

InChIKey GIHZPTQRLOCQDO-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 90

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.83

logP 6.1791

PSA 59.13

MR 193.135

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.28303

PM7_Total_Energy_ev -6618.37564

PM7_Electronic_Energy_ev -70546.03615

PM7_Dipole_Debye 7.18212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.637

PM7_LUMO_Energy_ev -0.746

PM7_COSMO_Area_square_ang 594.03

PM7_COSMO_Volue_cubic_ang 751.38

PM7_Electron_Affinity_ev 0.746

PM7_Ionization_Energy_ev 7.637

PM7_Energy_Gap_ev 6.891

PM7_Global_Hardness_ev 3.4455

PM7_Global_Softness_ev 0.2902336380786533

PM7_Chemical_Potential_ev -4.1915

PM7_Electronigativity_ev 4.1915

PM7_Back_Donation_Energy_ev -0.861375

PM7_Electrophilicity_ev 2.5495098316644897

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

SMILES c1ccc(cc1)c2ccccc2C(=O)Nc3ccc(cc3)C(=O)N4c5ccccc5N(CCC4)CCCN6CCN(CC6)C

Canonical_SMILES CN1CCN(CC1)CCCN1CCCN(c2c1cccc2)C(=O)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1

InChI 1/C37H41N5O2/c1-39-25-27-40(28-26-39)21-9-22-41-23-10-24-42(35-16-8-7-15-34(35)41)37(44)30-17-19-31(20-18-30)38-36(43)33-14-6-5-13-32(33)29-11-3-2-4-12-29/h2-8,11-20H,9-10,21-28H2,1H3,(H,38,43)/f/h38H

InChI_3D 1S/C37H41N5O2/c1-39-25-27-40(28-26-39)21-9-22-41-23-10-24-42(35-16-8-7-15-34(35)41)37(44)30-17-19-31(20-18-30)38-36(43)33-14-6-5-13-32(33)29-11-3-2-4-12-29/h2-8,11-20H,9-10,21-28H2,1H3,(H,38,43)

AuxInfo 1/1/N:34,1,2,3,4,5,7,6,35,27,8,9,10,11,15,14,12,13,16,17,37,36,29,28,30,31,32,33,18,20,24,19,21,23,22,26,25,42,40,41,39,38,44,43/E:(3,4)(11,12)(17,18)(19,20)(25,26)(27,28)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;;;s6;s7;d12;s13;d8s9;d10s18;s12d13;d11s19;d14;d15s22;s16d17;s20;s21;;s27;s27;;;s30;s31;;;s35;s35;s22s25s28;s23s29s36;s30s31s34;s32s33s37;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;s34;s35;s35;s36;s36;s37;s37;s42;/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;;.436,-.9143,0;.4384,.9159,0;3.5147,6.3178,0;1.8244,6.7082,0;3.2886,5.3385,0;1.5983,5.7289,0;3.0066,7.9722,0;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;2.7816,6.9978,0;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;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;3.7863,6.7376,0;3.9752,6.1228,0;1.3252,6.7349,0;1.7645,7.2046,0;3.7879,5.3132,0;3.3513,4.8424,0;1.3243,5.3106,0;1.1384,5.9252,0;3.4938,7.8596,0;2.5195,8.0847,0;3.1192,8.4593,0;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 CHEMBL5193621_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193621_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193621_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193621_p0.sdf

Formula	C₃₇H₄₁N₅O₂
MW	587.76
InChIKey	GIHZPTQRLOCQDO-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	90
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.83
logP	6.1791
PSA	59.13
MR	193.135
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.28303
PM7_Total_Energy_ev	-6618.37564
PM7_Electronic_Energy_ev	-70546.03615
PM7_Dipole_Debye	7.18212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.637
PM7_LUMO_Energy_ev	-0.746
PM7_COSMO_Area_square_ang	594.03
PM7_COSMO_Volue_cubic_ang	751.38
PM7_Electron_Affinity_ev	0.746
PM7_Ionization_Energy_ev	7.637
PM7_Energy_Gap_ev	6.891
PM7_Global_Hardness_ev	3.4455
PM7_Global_Softness_ev	0.2902336380786533
PM7_Chemical_Potential_ev	-4.1915
PM7_Electronigativity_ev	4.1915
PM7_Back_Donation_Energy_ev	-0.861375
PM7_Electrophilicity_ev	2.5495098316644897
OPENEYE_Name	~{N}-[4-[1-[3-(4-methylpiperazin-1-yl)propyl]-3,4-dihydro-2~{H}-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenyl-benzamide
SMILES	c1ccc(cc1)c2ccccc2C(=O)Nc3ccc(cc3)C(=O)N4c5ccccc5N(CCC4)CCCN6CCN(CC6)C
Canonical_SMILES	CN1CCN(CC1)CCCN1CCCN(c2c1cccc2)C(=O)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1
InChI	1/C37H41N5O2/c1-39-25-27-40(28-26-39)21-9-22-41-23-10-24-42(35-16-8-7-15-34(35)41)37(44)30-17-19-31(20-18-30)38-36(43)33-14-6-5-13-32(33)29-11-3-2-4-12-29/h2-8,11-20H,9-10,21-28H2,1H3,(H,38,43)/f/h38H
InChI_3D	1S/C37H41N5O2/c1-39-25-27-40(28-26-39)21-9-22-41-23-10-24-42(35-16-8-7-15-34(35)41)37(44)30-17-19-31(20-18-30)38-36(43)33-14-6-5-13-32(33)29-11-3-2-4-12-29/h2-8,11-20H,9-10,21-28H2,1H3,(H,38,43)
AuxInfo	1/1/N:34,1,2,3,4,5,7,6,35,27,8,9,10,11,15,14,12,13,16,17,37,36,29,28,30,31,32,33,18,20,24,19,21,23,22,26,25,42,40,41,39,38,44,43/E:(3,4)(11,12)(17,18)(19,20)(25,26)(27,28)/F:m/E:m/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;;;s6;s7;d12;s13;d8s9;d10s18;s12d13;d11s19;d14;d15s22;s16d17;s20;s21;;s27;s27;;;s30;s31;;;s35;s35;s22s25s28;s23s29s36;s30s31s34;s32s33s37;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;s34;s35;s35;s36;s36;s37;s37;s42;/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;;.436,-.9143,0;.4384,.9159,0;3.5147,6.3178,0;1.8244,6.7082,0;3.2886,5.3385,0;1.5983,5.7289,0;3.0066,7.9722,0;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;2.7816,6.9978,0;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;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;3.7863,6.7376,0;3.9752,6.1228,0;1.3252,6.7349,0;1.7645,7.2046,0;3.7879,5.3132,0;3.3513,4.8424,0;1.3243,5.3106,0;1.1384,5.9252,0;3.4938,7.8596,0;2.5195,8.0847,0;3.1192,8.4593,0;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	CHEMBL5193621_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193621_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193621_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193621_p0.sdf