CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185351_p7 (2527129)

Formula C₂₆H₃₀N₇O₂

MW 472.57

InChIKey PHENCDSAYZNXRO-IVONGZAONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 2.985

PSA 89.49

MR 147.035

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.07138

PM7_Total_Energy_ev -5484.90865

PM7_Electronic_Energy_ev -51664.49572

PM7_Dipole_Debye 33.74889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.94

PM7_LUMO_Energy_ev -4.12

PM7_COSMO_Area_square_ang 474.47

PM7_COSMO_Volue_cubic_ang 574.04

PM7_Electron_Affinity_ev 4.12

PM7_Ionization_Energy_ev 9.94

PM7_Energy_Gap_ev 5.82

PM7_Global_Hardness_ev 2.91

PM7_Global_Softness_ev 0.3436426116838488

PM7_Chemical_Potential_ev -7.03

PM7_Electronigativity_ev 7.03

PM7_Back_Donation_Energy_ev -0.7275

PM7_Electrophilicity_ev 8.49156357388316

OPENEYE_Name 5,11-dimethyl-2-[3-methyl-4-(4-methylpiperazin-4-ium-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)N5CC[NH+](CC5)C)C

Canonical_SMILES C[NH+]1CCN(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)/p+1/fC26H30N7O2/h28,30H/q+1

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)/p+1

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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:;-.2102,-.9833,0;-.7466,.6767,0;-8.8156,-1.8137,0;-1.1671,-1.29,0;-7.8534,-2.1047,0;-7.3512,-.4439,0;-4.9235,.647,0;-1.6992,.3634,0;-9.0407,-.8393,0;-8.3134,-.153,0;-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;-10.7158,-.3328,0;-11.2145,-1.99,0;-12.4014,-.7249,0;-11.9475,-2.6777,0;-13.1344,-1.4126,0;-8.5427,.8204,0;-2.8122,-2.0582,0;-3.7677,2.0503,0;-13.1157,-4.1304,0;-5.6612,-.0428,0;-4.4609,-1.3206,0;-2.8166,-1.0582,0;-3.332,1.1502,0;-11.4451,-1.017,0;-12.9111,-2.3924,0;-6.1592,-1.7107,0;-1.8947,2.0529,0;-10.9437,.6409,0;.4759,.1535,0;.1605,-1.3188,0;-.6427,1.1658,0;-9.1807,-2.1553,0;-1.2723,-1.7788,0;-7.7409,-2.5918,0;-6.9876,-.1007,0;-5.0373,1.1339,0;-10.7552,-1.7924,0;-10.9405,-2.4083,0;-12.8014,-.4248,0;-12.175,-.2791,0;-11.5466,-2.9766,0;-12.1714,-3.1248,0;-13.5948,-1.6076,0;-13.4072,-.9935,0;-8.056,.9351,0;-8.6574,1.3071,0;-9.0294,.7057,0;-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;-12.6191,-4.1888,0;-13.6123,-4.0719,0;-13.1742,-4.6269,0;-6.0452,-2.1976,0;-13.4103,-2.4191,0;

Duplicates CHEMBL5185351_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185351_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185351_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185351_p7.sdf

Formula	C₂₆H₃₀N₇O₂
MW	472.57
InChIKey	PHENCDSAYZNXRO-IVONGZAONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	2.985
PSA	89.49
MR	147.035
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.07138
PM7_Total_Energy_ev	-5484.90865
PM7_Electronic_Energy_ev	-51664.49572
PM7_Dipole_Debye	33.74889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.94
PM7_LUMO_Energy_ev	-4.12
PM7_COSMO_Area_square_ang	474.47
PM7_COSMO_Volue_cubic_ang	574.04
PM7_Electron_Affinity_ev	4.12
PM7_Ionization_Energy_ev	9.94
PM7_Energy_Gap_ev	5.82
PM7_Global_Hardness_ev	2.91
PM7_Global_Softness_ev	0.3436426116838488
PM7_Chemical_Potential_ev	-7.03
PM7_Electronigativity_ev	7.03
PM7_Back_Donation_Energy_ev	-0.7275
PM7_Electrophilicity_ev	8.49156357388316
OPENEYE_Name	5,11-dimethyl-2-[3-methyl-4-(4-methylpiperazin-4-ium-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)N5CC[NH+](CC5)C)C
Canonical_SMILES	C[NH+]1CCN(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)/p+1/fC26H30N7O2/h28,30H/q+1
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)/p+1
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:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:;-.2102,-.9833,0;-.7466,.6767,0;-8.8156,-1.8137,0;-1.1671,-1.29,0;-7.8534,-2.1047,0;-7.3512,-.4439,0;-4.9235,.647,0;-1.6992,.3634,0;-9.0407,-.8393,0;-8.3134,-.153,0;-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;-10.7158,-.3328,0;-11.2145,-1.99,0;-12.4014,-.7249,0;-11.9475,-2.6777,0;-13.1344,-1.4126,0;-8.5427,.8204,0;-2.8122,-2.0582,0;-3.7677,2.0503,0;-13.1157,-4.1304,0;-5.6612,-.0428,0;-4.4609,-1.3206,0;-2.8166,-1.0582,0;-3.332,1.1502,0;-11.4451,-1.017,0;-12.9111,-2.3924,0;-6.1592,-1.7107,0;-1.8947,2.0529,0;-10.9437,.6409,0;.4759,.1535,0;.1605,-1.3188,0;-.6427,1.1658,0;-9.1807,-2.1553,0;-1.2723,-1.7788,0;-7.7409,-2.5918,0;-6.9876,-.1007,0;-5.0373,1.1339,0;-10.7552,-1.7924,0;-10.9405,-2.4083,0;-12.8014,-.4248,0;-12.175,-.2791,0;-11.5466,-2.9766,0;-12.1714,-3.1248,0;-13.5948,-1.6076,0;-13.4072,-.9935,0;-8.056,.9351,0;-8.6574,1.3071,0;-9.0294,.7057,0;-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;-12.6191,-4.1888,0;-13.6123,-4.0719,0;-13.1742,-4.6269,0;-6.0452,-2.1976,0;-13.4103,-2.4191,0;
Duplicates	CHEMBL5185351_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185351_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185351_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185351_p7.sdf