CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185351_p0 (2527128)

Formula C₂₆H₂₉N₇O₂

MW 471.56

InChIKey PHENCDSAYZNXRO-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 2.7708

PSA 88.29

MR 146.072

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.68739

PM7_Total_Energy_ev -5477.84946

PM7_Electronic_Energy_ev -51206.78385

PM7_Dipole_Debye 4.77877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.371

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 473.47

PM7_COSMO_Volue_cubic_ang 566.29

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 8.371

PM7_Energy_Gap_ev 7.511

PM7_Global_Hardness_ev 3.7555

PM7_Global_Softness_ev 0.26627612834509384

PM7_Chemical_Potential_ev -4.6155

PM7_Electronigativity_ev 4.6155

PM7_Back_Donation_Energy_ev -0.938875

PM7_Electrophilicity_ev 2.836218912262016

OPENEYE_Name 5,11-dimethyl-2-[3-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

SMILES c1ccc2c(c1)C(=O)N(c3cnc(nc3N2C)Nc4ccc(c(c4)C)C(=O)N5CCN(CC5)C)C

Canonical_SMILES CN1CCN(CC1)C(=O)c1ccc(cc1C)Nc1ncc2c(n1)n(C)c1ccccc1c(=O)n2C

InChI 1/C26H29N7O2/c1-17-15-18(9-10-19(17)25(35)33-13-11-30(2)12-14-33)28-26-27-16-22-23(29-26)31(3)21-8-6-5-7-20(21)24(34)32(22)4/h5-10,15-16H,11-14H2,1-4H3,(H,27,28,29)/f/h28H

InChI_3D 1S/C26H29N7O2/c1-17-15-18(9-10-19(17)25(35)33-13-11-30(2)12-14-33)28-26-27-16-22-23(29-26)31(3)21-8-6-5-7-20(21)24(34)32(22)4/h5-10,15-16H,11-14H2,1-4H3,(H,27,28,29)

AuxInfo 1/1/N:23,26,24,25,1,2,3,5,6,4,21,22,19,20,7,8,11,14,10,9,12,13,15,17,18,16,27,33,28,32,29,30,31,34,35/E:(11,12)(13,14)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4;s7d10;d5s9;d8;s6d7;s13;;s9;s10;;;s19;s20;s11;;;;s8d16;d15s16;s12s15s24;s13s17s25;s18s19s20;s21s22s26;s14s16;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s33;/rC:;-.2102,-.9833,0;-.7466,.6767,0;-8.3134,-.153,0;-1.1671,-1.29,0;-7.3512,-.4439,0;-7.8534,-2.1047,0;-4.9235,.647,0;-1.6992,.3634,0;-9.0407,-.8393,0;-8.8156,-1.8137,0;-1.9095,-.62,0;-3.9613,.3569,0;-7.1164,-1.4213,0;-3.73,-.6268,0;-5.4299,-1.0265,0;-2.3279,1.1516,0;-9.9979,-.5499,0;-9.6656,1.8363,0;-11.3547,1.4409,0;-9.8946,2.8149,0;-11.5838,2.4196,0;-9.5459,-2.4968,0;-2.8122,-2.0582,0;-3.7677,2.0503,0;-11.0828,4.0851,0;-5.6612,-.0428,0;-4.4609,-1.3206,0;-2.8166,-1.0582,0;-3.332,1.1502,0;-10.3967,1.1541,0;-10.8549,3.1114,0;-6.1592,-1.7107,0;-1.8947,2.0529,0;-10.7272,-1.2341,0;.4759,.1535,0;.1605,-1.3188,0;-.6427,1.1658,0;-8.428,.3337,0;-1.2723,-1.7788,0;-6.9876,-.1007,0;-7.7409,-2.5918,0;-5.0373,1.1339,0;-9.3927,1.4173,0;-9.2057,2.0326,0;-11.8539,1.4128,0;-11.4132,.9443,0;-9.3954,2.8417,0;-9.8333,3.3112,0;-11.859,2.837,0;-12.0431,2.2219,0;-9.2043,-2.862,0;-9.8875,-2.1317,0;-9.911,-2.8384,0;-3.3122,-2.0604,0;-2.3122,-2.056,0;-2.81,-2.5582,0;-3.3176,2.2681,0;-4.2177,1.8325,0;-3.9855,2.5004,0;-10.5959,4.199,0;-11.5696,3.9711,0;-11.1967,4.5719,0;-6.0452,-2.1976,0;

Duplicates CHEMBL5185351_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185351_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185351_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185351_p0.sdf

Formula	C₂₆H₂₉N₇O₂
MW	471.56
InChIKey	PHENCDSAYZNXRO-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	2.7708
PSA	88.29
MR	146.072
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.68739
PM7_Total_Energy_ev	-5477.84946
PM7_Electronic_Energy_ev	-51206.78385
PM7_Dipole_Debye	4.77877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.371
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	473.47
PM7_COSMO_Volue_cubic_ang	566.29
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	8.371
PM7_Energy_Gap_ev	7.511
PM7_Global_Hardness_ev	3.7555
PM7_Global_Softness_ev	0.26627612834509384
PM7_Chemical_Potential_ev	-4.6155
PM7_Electronigativity_ev	4.6155
PM7_Back_Donation_Energy_ev	-0.938875
PM7_Electrophilicity_ev	2.836218912262016
OPENEYE_Name	5,11-dimethyl-2-[3-methyl-4-(4-methylpiperazine-1-carbonyl)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILES	c1ccc2c(c1)C(=O)N(c3cnc(nc3N2C)Nc4ccc(c(c4)C)C(=O)N5CCN(CC5)C)C
Canonical_SMILES	CN1CCN(CC1)C(=O)c1ccc(cc1C)Nc1ncc2c(n1)n(C)c1ccccc1c(=O)n2C
InChI	1/C26H29N7O2/c1-17-15-18(9-10-19(17)25(35)33-13-11-30(2)12-14-33)28-26-27-16-22-23(29-26)31(3)21-8-6-5-7-20(21)24(34)32(22)4/h5-10,15-16H,11-14H2,1-4H3,(H,27,28,29)/f/h28H
InChI_3D	1S/C26H29N7O2/c1-17-15-18(9-10-19(17)25(35)33-13-11-30(2)12-14-33)28-26-27-16-22-23(29-26)31(3)21-8-6-5-7-20(21)24(34)32(22)4/h5-10,15-16H,11-14H2,1-4H3,(H,27,28,29)
AuxInfo	1/1/N:23,26,24,25,1,2,3,5,6,4,21,22,19,20,7,8,11,14,10,9,12,13,15,17,18,16,27,33,28,32,29,30,31,34,35/E:(11,12)(13,14)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;d3;s4;s7d10;d5s9;d8;s6d7;s13;;s9;s10;;;s19;s20;s11;;;;s8d16;d15s16;s12s15s24;s13s17s25;s18s19s20;s21s22s26;s14s16;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s33;/rC:;-.2102,-.9833,0;-.7466,.6767,0;-8.3134,-.153,0;-1.1671,-1.29,0;-7.3512,-.4439,0;-7.8534,-2.1047,0;-4.9235,.647,0;-1.6992,.3634,0;-9.0407,-.8393,0;-8.8156,-1.8137,0;-1.9095,-.62,0;-3.9613,.3569,0;-7.1164,-1.4213,0;-3.73,-.6268,0;-5.4299,-1.0265,0;-2.3279,1.1516,0;-9.9979,-.5499,0;-9.6656,1.8363,0;-11.3547,1.4409,0;-9.8946,2.8149,0;-11.5838,2.4196,0;-9.5459,-2.4968,0;-2.8122,-2.0582,0;-3.7677,2.0503,0;-11.0828,4.0851,0;-5.6612,-.0428,0;-4.4609,-1.3206,0;-2.8166,-1.0582,0;-3.332,1.1502,0;-10.3967,1.1541,0;-10.8549,3.1114,0;-6.1592,-1.7107,0;-1.8947,2.0529,0;-10.7272,-1.2341,0;.4759,.1535,0;.1605,-1.3188,0;-.6427,1.1658,0;-8.428,.3337,0;-1.2723,-1.7788,0;-6.9876,-.1007,0;-7.7409,-2.5918,0;-5.0373,1.1339,0;-9.3927,1.4173,0;-9.2057,2.0326,0;-11.8539,1.4128,0;-11.4132,.9443,0;-9.3954,2.8417,0;-9.8333,3.3112,0;-11.859,2.837,0;-12.0431,2.2219,0;-9.2043,-2.862,0;-9.8875,-2.1317,0;-9.911,-2.8384,0;-3.3122,-2.0604,0;-2.3122,-2.056,0;-2.81,-2.5582,0;-3.3176,2.2681,0;-4.2177,1.8325,0;-3.9855,2.5004,0;-10.5959,4.199,0;-11.5696,3.9711,0;-11.1967,4.5719,0;-6.0452,-2.1976,0;
Duplicates	CHEMBL5185351_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185351_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185351_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185351_p0.sdf