CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08389 (7987)

Formula C₂₄H₂₃N₃O₃

MW 401.46

InChIKey UPTQSRGSSJRBKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.5229

PSA 56.71

MR 120.683

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.07631

PM7_Total_Energy_ev -4700.50231

PM7_Electronic_Energy_ev -39403.33946

PM7_Dipole_Debye 5.69887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.465

PM7_LUMO_Energy_ev -0.898

PM7_COSMO_Area_square_ang 415.49

PM7_COSMO_Volue_cubic_ang 471.86

PM7_Electron_Affinity_ev 0.898

PM7_Ionization_Energy_ev 8.465

PM7_Energy_Gap_ev 7.567

PM7_Global_Hardness_ev 3.7835

PM7_Global_Softness_ev 0.26430553720100436

PM7_Chemical_Potential_ev -4.6815

PM7_Electronigativity_ev 4.6815

PM7_Back_Donation_Energy_ev -0.945875

PM7_Electrophilicity_ev 2.8963185212105196

OPENEYE_Name 6,7-dimethoxy-4-[(1~{R},3~{R})-3-(2-naphthyloxy)pyrrolidin-1-yl]quinazoline

SMILES c1ccc2cc(ccc2c1)OC3CCN(C3)c4c5cc(c(cc5ncn4)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)Oc1ccc2c(c1)cccc2

InChI 1/C24H23N3O3/c1-28-22-12-20-21(13-23(22)29-2)25-15-26-24(20)27-10-9-19(14-27)30-18-8-7-16-5-3-4-6-17(16)11-18/h3-8,11-13,15,19H,9-10,14H2,1-2H3

InChI_3D 1S/C24H23N3O3/c1-28-22-12-20-21(13-23(22)29-2)25-15-26-24(20)27-10-9-19(14-27)30-18-8-7-16-5-3-4-6-17(16)11-18/h3-8,11-13,15,19H,9-10,14H2,1-2H3/t19-/m1/s1

AuxInfo 1/0/N:23,24,1,2,3,4,5,6,19,20,7,8,9,21,10,11,12,15,22,13,14,16,17,18,25,26,27,29,30,28/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;d3s5;d4s7s11;d8;d9s13;s6d7;s8;s9d16;s13;;s19;;s19s21;;;d10s14;s10d18;s18s20s21;s15s22;s16s23;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;/rC:5.3696,-8.7217,0;4.3866,-8.5092,0;6.0395,-7.9786,0;4.0736,-7.5536,0;6.4074,-6.2822,0;6.1017,-5.3249,0;4.441,-5.8597,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;5.7366,-7.0239,0;4.7534,-6.8126,0;1.7371,0,0;1.7358,1.0056,0;5.1184,-5.1137,0;;0,1.0056,0;2.6038,-.4989,0;2.1004,-3.7907,0;1.7954,-2.8384,0;3.4152,-2.841,0;3.1019,-3.7923,0;-.8638,-1.5013,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;4.8125,-4.1616,0;-.8653,-.5013,0;-.8675,1.5031,0;5.5231,-9.1976,0;4.0518,-8.8806,0;6.5282,-8.0844,0;3.5849,-7.4479,0;6.8961,-6.3879,0;6.4376,-4.9546,0;3.952,-5.7553,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;2.1514,-4.2881,0;1.611,-3.893,0;1.3382,-3.0408,0;1.5455,-2.4053,0;3.6664,-2.4087,0;3.8713,-3.0459,0;3.0484,-4.2894,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;

Duplicates DB08389

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08389.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08389.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08389.sdf

Formula	C₂₄H₂₃N₃O₃
MW	401.46
InChIKey	UPTQSRGSSJRBKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.5229
PSA	56.71
MR	120.683
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.07631
PM7_Total_Energy_ev	-4700.50231
PM7_Electronic_Energy_ev	-39403.33946
PM7_Dipole_Debye	5.69887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.465
PM7_LUMO_Energy_ev	-0.898
PM7_COSMO_Area_square_ang	415.49
PM7_COSMO_Volue_cubic_ang	471.86
PM7_Electron_Affinity_ev	0.898
PM7_Ionization_Energy_ev	8.465
PM7_Energy_Gap_ev	7.567
PM7_Global_Hardness_ev	3.7835
PM7_Global_Softness_ev	0.26430553720100436
PM7_Chemical_Potential_ev	-4.6815
PM7_Electronigativity_ev	4.6815
PM7_Back_Donation_Energy_ev	-0.945875
PM7_Electrophilicity_ev	2.8963185212105196
OPENEYE_Name	6,7-dimethoxy-4-[(1~{R},3~{R})-3-(2-naphthyloxy)pyrrolidin-1-yl]quinazoline
SMILES	c1ccc2cc(ccc2c1)OC3CCN(C3)c4c5cc(c(cc5ncn4)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CC[C@H](C1)Oc1ccc2c(c1)cccc2
InChI	1/C24H23N3O3/c1-28-22-12-20-21(13-23(22)29-2)25-15-26-24(20)27-10-9-19(14-27)30-18-8-7-16-5-3-4-6-17(16)11-18/h3-8,11-13,15,19H,9-10,14H2,1-2H3
InChI_3D	1S/C24H23N3O3/c1-28-22-12-20-21(13-23(22)29-2)25-15-26-24(20)27-10-9-19(14-27)30-18-8-7-16-5-3-4-6-17(16)11-18/h3-8,11-13,15,19H,9-10,14H2,1-2H3/t19-/m1/s1
AuxInfo	1/0/N:23,24,1,2,3,4,5,6,19,20,7,8,9,21,10,11,12,15,22,13,14,16,17,18,25,26,27,29,30,28/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;;d3s5;d4s7s11;d8;d9s13;s6d7;s8;s9d16;s13;;s19;;s19s21;;;d10s14;s10d18;s18s20s21;s15s22;s16s23;s17s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;/rC:5.3696,-8.7217,0;4.3866,-8.5092,0;6.0395,-7.9786,0;4.0736,-7.5536,0;6.4074,-6.2822,0;6.1017,-5.3249,0;4.441,-5.8597,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;5.7366,-7.0239,0;4.7534,-6.8126,0;1.7371,0,0;1.7358,1.0056,0;5.1184,-5.1137,0;;0,1.0056,0;2.6038,-.4989,0;2.1004,-3.7907,0;1.7954,-2.8384,0;3.4152,-2.841,0;3.1019,-3.7923,0;-.8638,-1.5013,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;4.8125,-4.1616,0;-.8653,-.5013,0;-.8675,1.5031,0;5.5231,-9.1976,0;4.0518,-8.8806,0;6.5282,-8.0844,0;3.5849,-7.4479,0;6.8961,-6.3879,0;6.4376,-4.9546,0;3.952,-5.7553,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;2.1514,-4.2881,0;1.611,-3.893,0;1.3382,-3.0408,0;1.5455,-2.4053,0;3.6664,-2.4087,0;3.8713,-3.0459,0;3.0484,-4.2894,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;
Duplicates	DB08389
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08389.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08389.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08389.sdf