CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06188_p0 (5697)

Formula C₃₀H₃₃ClN₄O₂

MW 517.07

InChIKey QJZRFPJCWMNVAV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.72

logP 6.2952

PSA 81.22

MR 150.855

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.73643

PM7_Total_Energy_ev -5732.73846

PM7_Electronic_Energy_ev -60743.85619

PM7_Dipole_Debye 8.00707

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.397

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 482.63

PM7_COSMO_Volue_cubic_ang 634.19

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 9.397

PM7_Energy_Gap_ev 8.411

PM7_Global_Hardness_ev 4.2055

PM7_Global_Softness_ev 0.23778385447628106

PM7_Chemical_Potential_ev -5.1915

PM7_Electronigativity_ev 5.1915

PM7_Back_Donation_Energy_ev -1.051375

PM7_Electrophilicity_ev 3.204336256093211

OPENEYE_Name ~{N}-(3-aminopropyl)-~{N}-[(1~{R})-1-(3-benzyl-7-chloro-4-oxo-quinazolin-2-yl)-2-methyl-propyl]-4-methyl-benzamide

SMILES c1ccc(cc1)Cn2c(=O)c3ccc(cc3nc2C(C(C)C)N(C(=O)c4ccc(cc4)C)CCCN)Cl

Canonical_SMILES NCCCN([C@@H](c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)C(C)C)C(=O)c1ccc(cc1)C

InChI 1/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3

InChI_3D 1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1

AuxInfo 1/0/N:23,24,22,1,2,3,26,7,8,9,10,5,6,11,4,27,28,12,25,30,15,16,14,18,13,17,29,20,21,19,37,33,31,34,32,36,35/E:(1,2)(5,6)(8,9)(10,11)(12,13)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d5;s6;d4;;s4;s5d6;s9d10;d7s8;s12d13;s11d12;s13;;s14;s15;;;s16;;s26;s26;s20;s23s24s29;s17d20;s19s20s25;s27;s21s28s29;d19;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s33;s33;/rC:7.5972,-2.3782,0;6.7326,-2.8807,0;7.6002,-1.3782,0;.8679,-.4977,0;2.4659,4.7538,0;.9636,3.8858,0;5.8621,-2.378,0;6.7297,-.8755,0;1.963,5.6241,0;.4607,4.7562,0;;.8679,1.5135,0;1.7371,0,0;1.9636,3.889,0;.9579,5.6297,0;5.8563,-1.3729,0;1.7358,1.0056,0;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;2.8391,2.3737,0;.4576,6.4956,0;5.7055,1.1426,0;6.0711,2.5087,0;4.3408,-.4978,0;4.8386,4.1064,0;5.3383,4.9726,0;4.3388,3.2402,0;4.3394,1.5082,0;5.2052,2.0084,0;2.6012,1.5123,0;3.4748,.0023,0;5.838,5.8388,0;3.8391,2.374,0;2.6037,-1.4989,0;2.3394,1.5075,0;-.8675,1.5031,0;8.0302,-2.6282,0;6.7333,-3.3807,0;8.0336,-1.1288,0;.8677,-.9977,0;2.9659,4.7532,0;.7144,3.4523,0;5.4298,-2.6292,0;6.7312,-.3755,0;2.2142,6.0565,0;-.0393,4.7545,0;-.4326,-.2506,0;.8679,2.0135,0;.8905,6.7457,0;.0247,6.2455,0;.2075,6.9285,0;6.1384,1.3927,0;5.2726,.8924,0;5.9556,.7096,0;6.3212,2.0758,0;5.821,2.9416,0;6.504,2.7588,0;4.0908,-.9308,0;4.5908,-.0648,0;5.2716,3.8565,0;4.4055,4.3563,0;4.9052,5.2224,0;5.7714,4.7227,0;4.7719,2.9904,0;3.9057,3.4901,0;4.5895,1.0752,0;4.9551,2.4414,0;5.5879,6.2717,0;6.338,5.8389,0;

Duplicates DB06188_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06188_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06188_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06188_p0.sdf

Formula	C₃₀H₃₃ClN₄O₂
MW	517.07
InChIKey	QJZRFPJCWMNVAV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.72
logP	6.2952
PSA	81.22
MR	150.855
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.73643
PM7_Total_Energy_ev	-5732.73846
PM7_Electronic_Energy_ev	-60743.85619
PM7_Dipole_Debye	8.00707
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.397
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	482.63
PM7_COSMO_Volue_cubic_ang	634.19
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	9.397
PM7_Energy_Gap_ev	8.411
PM7_Global_Hardness_ev	4.2055
PM7_Global_Softness_ev	0.23778385447628106
PM7_Chemical_Potential_ev	-5.1915
PM7_Electronigativity_ev	5.1915
PM7_Back_Donation_Energy_ev	-1.051375
PM7_Electrophilicity_ev	3.204336256093211
OPENEYE_Name	~{N}-(3-aminopropyl)-~{N}-[(1~{R})-1-(3-benzyl-7-chloro-4-oxo-quinazolin-2-yl)-2-methyl-propyl]-4-methyl-benzamide
SMILES	c1ccc(cc1)Cn2c(=O)c3ccc(cc3nc2C(C(C)C)N(C(=O)c4ccc(cc4)C)CCCN)Cl
Canonical_SMILES	NCCCN([C@@H](c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)C(C)C)C(=O)c1ccc(cc1)C
InChI	1/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3
InChI_3D	1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
AuxInfo	1/0/N:23,24,22,1,2,3,26,7,8,9,10,5,6,11,4,27,28,12,25,30,15,16,14,18,13,17,29,20,21,19,37,33,31,34,32,36,35/E:(1,2)(5,6)(8,9)(10,11)(12,13)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d5;s6;d4;;s4;s5d6;s9d10;d7s8;s12d13;s11d12;s13;;s14;s15;;;s16;;s26;s26;s20;s23s24s29;s17d20;s19s20s25;s27;s21s28s29;d19;d21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s33;s33;/rC:7.5972,-2.3782,0;6.7326,-2.8807,0;7.6002,-1.3782,0;.8679,-.4977,0;2.4659,4.7538,0;.9636,3.8858,0;5.8621,-2.378,0;6.7297,-.8755,0;1.963,5.6241,0;.4607,4.7562,0;;.8679,1.5135,0;1.7371,0,0;1.9636,3.889,0;.9579,5.6297,0;5.8563,-1.3729,0;1.7358,1.0056,0;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;2.8391,2.3737,0;.4576,6.4956,0;5.7055,1.1426,0;6.0711,2.5087,0;4.3408,-.4978,0;4.8386,4.1064,0;5.3383,4.9726,0;4.3388,3.2402,0;4.3394,1.5082,0;5.2052,2.0084,0;2.6012,1.5123,0;3.4748,.0023,0;5.838,5.8388,0;3.8391,2.374,0;2.6037,-1.4989,0;2.3394,1.5075,0;-.8675,1.5031,0;8.0302,-2.6282,0;6.7333,-3.3807,0;8.0336,-1.1288,0;.8677,-.9977,0;2.9659,4.7532,0;.7144,3.4523,0;5.4298,-2.6292,0;6.7312,-.3755,0;2.2142,6.0565,0;-.0393,4.7545,0;-.4326,-.2506,0;.8679,2.0135,0;.8905,6.7457,0;.0247,6.2455,0;.2075,6.9285,0;6.1384,1.3927,0;5.2726,.8924,0;5.9556,.7096,0;6.3212,2.0758,0;5.821,2.9416,0;6.504,2.7588,0;4.0908,-.9308,0;4.5908,-.0648,0;5.2716,3.8565,0;4.4055,4.3563,0;4.9052,5.2224,0;5.7714,4.7227,0;4.7719,2.9904,0;3.9057,3.4901,0;4.5895,1.0752,0;4.9551,2.4414,0;5.5879,6.2717,0;6.338,5.8389,0;
Duplicates	DB06188_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06188_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06188_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06188_p0.sdf