CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07249_p0 (6653)

Formula C₂₄H₂₇ClN₄O₄

MW 470.95

InChIKey QHIMVPIOWKYPSO-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 5.0298

PSA 77.97

MR 131.485

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.20215

PM7_Total_Energy_ev -5502.78036

PM7_Electronic_Energy_ev -48723.94446

PM7_Dipole_Debye 5.43978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.475

PM7_LUMO_Energy_ev -1.066

PM7_COSMO_Area_square_ang 461.42

PM7_COSMO_Volue_cubic_ang 541.04

PM7_Electron_Affinity_ev 1.066

PM7_Ionization_Energy_ev 8.475

PM7_Energy_Gap_ev 7.409

PM7_Global_Hardness_ev 3.7045

PM7_Global_Softness_ev 0.26994196247806723

PM7_Chemical_Potential_ev -4.7705

PM7_Electronigativity_ev 4.7705

PM7_Back_Donation_Energy_ev -0.926125

PM7_Electrophilicity_ev 3.0716250843568633

OPENEYE_Name ~{N}-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-[3-(1-piperidyl)propoxy]quinazolin-4-amine

SMILES c1cc(c(c2c1OCO2)Nc3c4cc(c(cc4ncn3)OCCCN5CCCCC5)OC)Cl

Canonical_SMILES COc1cc2c(ncnc2cc1OCCCN1CCCCC1)Nc1c(Cl)ccc2c1OCO2

InChI 1/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28)/f/h28H

InChI_3D 1S/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28)

AuxInfo 1/1/N:21,15,16,17,22,2,1,18,19,23,24,3,4,5,20,6,13,7,9,11,12,8,10,14,33,25,26,28,27,31,32,29,30/E:(3,4)(8,9)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;;s1;s8d9;s3;s4d11;s2d8;s6;;s15;s15;s16;s17;;;;s22;s22;d5s7;s5d14;s18s19s23;s8s14;s9s20;s10s20;s11s21;s12s24;s13;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:5.2123,-3.0039,0;5.206,-1.9983,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;4.3387,-3.5021,0;3.4663,-2.999,0;;0,1.0056,0;4.3347,-1.4958,0;2.6038,-.4989,0;-6.0638,-1.5174,0;-6.0696,-.5174,0;-5.1977,-2.0174,0;-5.2006,-.0122,0;-4.3287,-1.5122,0;3.1282,-4.5931,0;-.8638,-1.5013,0;-2.5966,.498,0;-3.4612,-.0046,0;-1.732,1.0005,0;2.6012,1.5123,0;3.4748,.0023,0;-4.3257,-.5071,0;2.6037,-1.4989,0;4.1296,-4.4872,0;2.7181,-3.6732,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3328,-.4958,0;5.6454,-3.2537,0;5.6381,-1.7468,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;-6.2339,-1.9876,0;-6.5565,-1.4325,0;-6.5616,-.6066,0;-6.2425,-.0482,0;-4.8756,-2.3998,0;-5.5187,-2.4007,0;-5.5239,.3692,0;-4.8818,.373,0;-3.8362,-1.4259,0;-4.1572,-1.9819,0;3.2324,-5.0821,0;2.6527,-4.7478,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9303,0;-2.3453,.0657,0;-3.2099,-.4368,0;-3.7124,.4277,0;-1.9833,1.4328,0;-1.4808,.5682,0;2.1707,-1.7489,0;

Duplicates DB07249_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07249_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07249_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07249_p0.sdf

Formula	C₂₄H₂₇ClN₄O₄
MW	470.95
InChIKey	QHIMVPIOWKYPSO-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	5.0298
PSA	77.97
MR	131.485
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.20215
PM7_Total_Energy_ev	-5502.78036
PM7_Electronic_Energy_ev	-48723.94446
PM7_Dipole_Debye	5.43978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.475
PM7_LUMO_Energy_ev	-1.066
PM7_COSMO_Area_square_ang	461.42
PM7_COSMO_Volue_cubic_ang	541.04
PM7_Electron_Affinity_ev	1.066
PM7_Ionization_Energy_ev	8.475
PM7_Energy_Gap_ev	7.409
PM7_Global_Hardness_ev	3.7045
PM7_Global_Softness_ev	0.26994196247806723
PM7_Chemical_Potential_ev	-4.7705
PM7_Electronigativity_ev	4.7705
PM7_Back_Donation_Energy_ev	-0.926125
PM7_Electrophilicity_ev	3.0716250843568633
OPENEYE_Name	~{N}-(5-chloro-1,3-benzodioxol-4-yl)-6-methoxy-7-[3-(1-piperidyl)propoxy]quinazolin-4-amine
SMILES	c1cc(c(c2c1OCO2)Nc3c4cc(c(cc4ncn3)OCCCN5CCCCC5)OC)Cl
Canonical_SMILES	COc1cc2c(ncnc2cc1OCCCN1CCCCC1)Nc1c(Cl)ccc2c1OCO2
InChI	1/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28)/f/h28H
InChI_3D	1S/C24H27ClN4O4/c1-30-20-12-16-18(13-21(20)31-11-5-10-29-8-3-2-4-9-29)26-14-27-24(16)28-22-17(25)6-7-19-23(22)33-15-32-19/h6-7,12-14H,2-5,8-11,15H2,1H3,(H,26,27,28)
AuxInfo	1/1/N:21,15,16,17,22,2,1,18,19,23,24,3,4,5,20,6,13,7,9,11,12,8,10,14,33,25,26,28,27,31,32,29,30/E:(3,4)(8,9)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;;s1;s8d9;s3;s4d11;s2d8;s6;;s15;s15;s16;s17;;;;s22;s22;d5s7;s5d14;s18s19s23;s8s14;s9s20;s10s20;s11s21;s12s24;s13;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s28;/rC:5.2123,-3.0039,0;5.206,-1.9983,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;4.3387,-3.5021,0;3.4663,-2.999,0;;0,1.0056,0;4.3347,-1.4958,0;2.6038,-.4989,0;-6.0638,-1.5174,0;-6.0696,-.5174,0;-5.1977,-2.0174,0;-5.2006,-.0122,0;-4.3287,-1.5122,0;3.1282,-4.5931,0;-.8638,-1.5013,0;-2.5966,.498,0;-3.4612,-.0046,0;-1.732,1.0005,0;2.6012,1.5123,0;3.4748,.0023,0;-4.3257,-.5071,0;2.6037,-1.4989,0;4.1296,-4.4872,0;2.7181,-3.6732,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3328,-.4958,0;5.6454,-3.2537,0;5.6381,-1.7468,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;-6.2339,-1.9876,0;-6.5565,-1.4325,0;-6.5616,-.6066,0;-6.2425,-.0482,0;-4.8756,-2.3998,0;-5.5187,-2.4007,0;-5.5239,.3692,0;-4.8818,.373,0;-3.8362,-1.4259,0;-4.1572,-1.9819,0;3.2324,-5.0821,0;2.6527,-4.7478,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9303,0;-2.3453,.0657,0;-3.2099,-.4368,0;-3.7124,.4277,0;-1.9833,1.4328,0;-1.4808,.5682,0;2.1707,-1.7489,0;
Duplicates	DB07249_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07249_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07249_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07249_p0.sdf