CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195777 (2538507)

Formula C₃₀H₂₄N₂O₃

MW 460.53

InChIKey IQOZKLZRMCJGRD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.7

logP 7.0005

PSA 44.99

MR 140.552

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.96327

PM7_Total_Energy_ev -5264.56504

PM7_Electronic_Energy_ev -48790.63939

PM7_Dipole_Debye 7.33218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.2

PM7_LUMO_Energy_ev -0.817

PM7_COSMO_Area_square_ang 457.88

PM7_COSMO_Volue_cubic_ang 552.85

PM7_Electron_Affinity_ev 0.817

PM7_Ionization_Energy_ev 8.2

PM7_Energy_Gap_ev 7.383

PM7_Global_Hardness_ev 3.6915

PM7_Global_Softness_ev 0.27089259108763375

PM7_Chemical_Potential_ev -4.5085

PM7_Electronigativity_ev 4.5085

PM7_Back_Donation_Energy_ev -0.922875

PM7_Electrophilicity_ev 2.753158912366247

OPENEYE_Name 9-(3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)indolizino[3,2-c]quinoline

SMILES c1ccc2c(c1)c3cc4ccc(cn4c3c(n2)c5ccc(cc5)OC)c6cc(cc(c6)OC)OC

Canonical_SMILES COc1ccc(cc1)c1nc2ccccc2c2c1n1cc(ccc1c2)c1cc(OC)cc(c1)OC

InChI 1/C30H24N2O3/c1-33-23-12-9-19(10-13-23)29-30-27(26-6-4-5-7-28(26)31-29)16-22-11-8-20(18-32(22)30)21-14-24(34-2)17-25(15-21)35-3/h4-18H,1-3H3

InChI_3D 1S/C30H24N2O3/c1-33-23-12-9-19(10-13-23)29-30-27(26-6-4-5-7-28(26)31-29)16-22-11-8-20(18-32(22)30)21-14-24(34-2)17-25(15-21)35-3/h4-18H,1-3H3

AuxInfo 1/0/N:28,29,30,1,2,3,6,25,4,5,24,7,8,10,11,9,12,26,15,27,16,23,19,20,21,13,14,17,22,18,31,32,33,34,35/E:(2,3)(9,10)(12,13)(14,15)(24,25)(34,35)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;;;d3;s9s13;s4d5;d10s11;d6s13;d14;s7d8;s10d12;d11s12;s15s18;d9;s23;d24;;s16s25d26;;;;s17d22;s18s23s26;s19s28;s20s29;s21s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:-.8777,.4982,0;;-1.7411,-.0096,0;-.8679,-4.5325,0;-2.6029,-4.5311,0;.0037,-1.0053,0;-.8687,-5.5377,0;-2.6037,-5.5363,0;-3.489,-1.0017,0;-7.8414,-2.5366,0;-6.973,-4.0388,0;-8.708,-4.0398,0;-1.7353,-1.0096,0;-2.6075,-1.5147,0;-1.735,-4.0343,0;-6.9736,-3.0336,0;-.8632,-1.5101,0;-2.6094,-2.5281,0;-1.7366,-6.0447,0;-8.7086,-3.0346,0;-7.8402,-4.547,0;-1.7342,-3.0343,0;-4.3573,-1.5169,0;-5.232,-1.0097,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-6.1086,-2.5318,0;-2.6045,-8.294,0;-9.5733,-1.5338,0;-6.9733,-6.0465,0;-.8564,-2.5285,0;-4.3605,-2.5303,0;-1.7381,-7.7947,0;-9.5742,-2.5338,0;-7.8396,-5.547,0;-.8815,.9982,0;.4316,.2524,0;-2.1758,.2374,0;-.4351,-4.2822,0;-3.0354,-4.2801,0;.4376,-1.2537,0;-.4352,-5.7868,0;-3.0377,-5.7847,0;-3.4911,-.5017,0;-7.8417,-2.0366,0;-6.5391,-4.2872,0;-9.1416,-4.2888,0;-5.231,-.5097,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-2.8541,-7.8608,0;-2.3549,-8.7272,0;-3.0377,-8.5436,0;-9.0733,-1.5343,0;-10.0733,-1.5334,0;-9.5729,-1.0338,0;-6.7236,-5.6133,0;-7.223,-6.4796,0;-6.5401,-6.2962,0;

Duplicates CHEMBL5195777

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195777.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195777.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195777.sdf

Formula	C₃₀H₂₄N₂O₃
MW	460.53
InChIKey	IQOZKLZRMCJGRD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.7
logP	7.0005
PSA	44.99
MR	140.552
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.96327
PM7_Total_Energy_ev	-5264.56504
PM7_Electronic_Energy_ev	-48790.63939
PM7_Dipole_Debye	7.33218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.2
PM7_LUMO_Energy_ev	-0.817
PM7_COSMO_Area_square_ang	457.88
PM7_COSMO_Volue_cubic_ang	552.85
PM7_Electron_Affinity_ev	0.817
PM7_Ionization_Energy_ev	8.2
PM7_Energy_Gap_ev	7.383
PM7_Global_Hardness_ev	3.6915
PM7_Global_Softness_ev	0.27089259108763375
PM7_Chemical_Potential_ev	-4.5085
PM7_Electronigativity_ev	4.5085
PM7_Back_Donation_Energy_ev	-0.922875
PM7_Electrophilicity_ev	2.753158912366247
OPENEYE_Name	9-(3,5-dimethoxyphenyl)-6-(4-methoxyphenyl)indolizino[3,2-c]quinoline
SMILES	c1ccc2c(c1)c3cc4ccc(cn4c3c(n2)c5ccc(cc5)OC)c6cc(cc(c6)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1nc2ccccc2c2c1n1cc(ccc1c2)c1cc(OC)cc(c1)OC
InChI	1/C30H24N2O3/c1-33-23-12-9-19(10-13-23)29-30-27(26-6-4-5-7-28(26)31-29)16-22-11-8-20(18-32(22)30)21-14-24(34-2)17-25(15-21)35-3/h4-18H,1-3H3
InChI_3D	1S/C30H24N2O3/c1-33-23-12-9-19(10-13-23)29-30-27(26-6-4-5-7-28(26)31-29)16-22-11-8-20(18-32(22)30)21-14-24(34-2)17-25(15-21)35-3/h4-18H,1-3H3
AuxInfo	1/0/N:28,29,30,1,2,3,6,25,4,5,24,7,8,10,11,9,12,26,15,27,16,23,19,20,21,13,14,17,22,18,31,32,33,34,35/E:(2,3)(9,10)(12,13)(14,15)(24,25)(34,35)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;;;d3;s9s13;s4d5;d10s11;d6s13;d14;s7d8;s10d12;d11s12;s15s18;d9;s23;d24;;s16s25d26;;;;s17d22;s18s23s26;s19s28;s20s29;s21s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s24;s25;s26;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:-.8777,.4982,0;;-1.7411,-.0096,0;-.8679,-4.5325,0;-2.6029,-4.5311,0;.0037,-1.0053,0;-.8687,-5.5377,0;-2.6037,-5.5363,0;-3.489,-1.0017,0;-7.8414,-2.5366,0;-6.973,-4.0388,0;-8.708,-4.0398,0;-1.7353,-1.0096,0;-2.6075,-1.5147,0;-1.735,-4.0343,0;-6.9736,-3.0336,0;-.8632,-1.5101,0;-2.6094,-2.5281,0;-1.7366,-6.0447,0;-8.7086,-3.0346,0;-7.8402,-4.547,0;-1.7342,-3.0343,0;-4.3573,-1.5169,0;-5.232,-1.0097,0;-6.1103,-1.5144,0;-5.2332,-3.0344,0;-6.1086,-2.5318,0;-2.6045,-8.294,0;-9.5733,-1.5338,0;-6.9733,-6.0465,0;-.8564,-2.5285,0;-4.3605,-2.5303,0;-1.7381,-7.7947,0;-9.5742,-2.5338,0;-7.8396,-5.547,0;-.8815,.9982,0;.4316,.2524,0;-2.1758,.2374,0;-.4351,-4.2822,0;-3.0354,-4.2801,0;.4376,-1.2537,0;-.4352,-5.7868,0;-3.0377,-5.7847,0;-3.4911,-.5017,0;-7.8417,-2.0366,0;-6.5391,-4.2872,0;-9.1416,-4.2888,0;-5.231,-.5097,0;-6.5433,-1.2643,0;-5.2325,-3.5344,0;-2.8541,-7.8608,0;-2.3549,-8.7272,0;-3.0377,-8.5436,0;-9.0733,-1.5343,0;-10.0733,-1.5334,0;-9.5729,-1.0338,0;-6.7236,-5.6133,0;-7.223,-6.4796,0;-6.5401,-6.2962,0;
Duplicates	CHEMBL5195777
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195777.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195777.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195777.sdf