CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12975_p0 (10742)

Formula C₂₉H₃₂ClN₅O₂

MW 518.06

InChIKey DJUFPMUQJKWIJB-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.58

logP 6.0346

PSA 73.75

MR 157.895

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.38513

PM7_Total_Energy_ev -5780.32159

PM7_Electronic_Energy_ev -59166.31932

PM7_Dipole_Debye 4.44027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.869

PM7_LUMO_Energy_ev -2.008

PM7_COSMO_Area_square_ang 482.51

PM7_COSMO_Volue_cubic_ang 621.3

PM7_Electron_Affinity_ev 2.008

PM7_Ionization_Energy_ev 7.869

PM7_Energy_Gap_ev 5.861

PM7_Global_Hardness_ev 2.9305

PM7_Global_Softness_ev 0.3412386964681795

PM7_Chemical_Potential_ev -4.9385

PM7_Electronigativity_ev 4.9385

PM7_Back_Donation_Energy_ev -0.732625

PM7_Electrophilicity_ev 4.161198131718137

OPENEYE_Name 4-[(7-chloro-2-methoxy-benzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol

SMILES c1cc(cc2c1c(c3c(n2)ccc(n3)OC)Nc4cc(c(c(c4)CN5CCCC5)O)CN6CCCC6)Cl

Canonical_SMILES COc1ccc2c(n1)c(Nc1cc(CN3CCCC3)c(c(c1)CN1CCCC1)O)c1c(n2)cc(cc1)Cl

InChI 1/C29H32ClN5O2/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C29H32ClN5O2/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32)

AuxInfo 1/1/N:27,19,20,21,22,3,1,2,4,23,24,25,26,5,6,7,28,29,9,10,17,14,8,11,12,18,15,13,16,37,34,30,31,32,33,35,36/E:(2,3,4,5)(10,11,12,13)(14,15)(17,18)(19,20)(34,35)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1;d5;s6;s2;s7d8;s11;s5d6;s8d13;s9d10;s3d7;s4;;s19;;s21;s19;s20;s21;s22;;s9;s10;d11s12;s13d18;s23s24s28;s25s26s29;s14s15;s16;s18s27;s17;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;s35;/rC:-.8743,1.5146,0;-4.3479,-.4981,0;-.0004,1.0081,0;-5.2158,-.0003,0;-1.1116,5.1411,0;-.2401,3.6408,0;-.8736,-.5016,0;-1.7423,1.0075,0;-.2425,5.646,0;.629,4.1457,0;-3.4787,-.0003,0;-1.742,-.0006,0;-3.48,1.0053,0;-1.1061,4.141,0;-2.6146,1.512,0;.6323,5.1509,0;;-5.2158,1.0053,0;.2408,9.1906,0;-.7607,9.1865,0;3.4442,1.9383,0;3.9465,2.8047,0;.5512,8.24,0;-1.0686,8.2334,0;2.467,2.1505,0;3.2795,3.5519,0;-6.9478,1.0003,0;-.2481,6.646,0;1.4949,3.6455,0;-2.612,-.4992,0;-4.3479,1.5131,0;-.2537,7.6459,0;2.3608,3.1453,0;-2.6193,3.262,0;1.497,5.6532,0;-6.0833,1.5028,0;.8655,-.5009,0;-.8752,2.0146,0;-4.3481,-.9981,0;.4328,1.2578,0;-5.6485,-.2509,0;-1.5457,5.3893,0;-.2395,3.1408,0;-.8741,-1.0016,0;.1869,9.6877,0;.7296,9.2957,0;-1.25,9.2892,0;-.7101,9.6839,0;3.9004,1.7337,0;3.288,1.4633,0;4.2823,3.1751,0;4.3502,2.5098,0;1.0072,8.445,0;.8036,7.8084,0;-1.3173,7.7996,0;-1.5259,8.4357,0;2.4136,1.6534,0;1.967,2.1507,0;3.0307,3.9856,0;3.685,3.8443,0;-7.1991,1.4326,0;-6.6966,.568,0;-7.3801,.749,0;-.7481,6.6432,0;.2519,6.6488,0;1.7451,4.0785,0;1.2448,3.2126,0;-3.053,3.5108,0;1.4956,6.1532,0;

Duplicates DB12975_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12975_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12975_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12975_p0.sdf

Formula	C₂₉H₃₂ClN₅O₂
MW	518.06
InChIKey	DJUFPMUQJKWIJB-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.58
logP	6.0346
PSA	73.75
MR	157.895
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.38513
PM7_Total_Energy_ev	-5780.32159
PM7_Electronic_Energy_ev	-59166.31932
PM7_Dipole_Debye	4.44027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.869
PM7_LUMO_Energy_ev	-2.008
PM7_COSMO_Area_square_ang	482.51
PM7_COSMO_Volue_cubic_ang	621.3
PM7_Electron_Affinity_ev	2.008
PM7_Ionization_Energy_ev	7.869
PM7_Energy_Gap_ev	5.861
PM7_Global_Hardness_ev	2.9305
PM7_Global_Softness_ev	0.3412386964681795
PM7_Chemical_Potential_ev	-4.9385
PM7_Electronigativity_ev	4.9385
PM7_Back_Donation_Energy_ev	-0.732625
PM7_Electrophilicity_ev	4.161198131718137
OPENEYE_Name	4-[(7-chloro-2-methoxy-benzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol
SMILES	c1cc(cc2c1c(c3c(n2)ccc(n3)OC)Nc4cc(c(c(c4)CN5CCCC5)O)CN6CCCC6)Cl
Canonical_SMILES	COc1ccc2c(n1)c(Nc1cc(CN3CCCC3)c(c(c1)CN1CCCC1)O)c1c(n2)cc(cc1)Cl
InChI	1/C29H32ClN5O2/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C29H32ClN5O2/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32)
AuxInfo	1/1/N:27,19,20,21,22,3,1,2,4,23,24,25,26,5,6,7,28,29,9,10,17,14,8,11,12,18,15,13,16,37,34,30,31,32,33,35,36/E:(2,3,4,5)(10,11,12,13)(14,15)(17,18)(19,20)(34,35)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s1;d5;s6;s2;s7d8;s11;s5d6;s8d13;s9d10;s3d7;s4;;s19;;s21;s19;s20;s21;s22;;s9;s10;d11s12;s13d18;s23s24s28;s25s26s29;s14s15;s16;s18s27;s17;s1;s2;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s34;s35;/rC:-.8743,1.5146,0;-4.3479,-.4981,0;-.0004,1.0081,0;-5.2158,-.0003,0;-1.1116,5.1411,0;-.2401,3.6408,0;-.8736,-.5016,0;-1.7423,1.0075,0;-.2425,5.646,0;.629,4.1457,0;-3.4787,-.0003,0;-1.742,-.0006,0;-3.48,1.0053,0;-1.1061,4.141,0;-2.6146,1.512,0;.6323,5.1509,0;;-5.2158,1.0053,0;.2408,9.1906,0;-.7607,9.1865,0;3.4442,1.9383,0;3.9465,2.8047,0;.5512,8.24,0;-1.0686,8.2334,0;2.467,2.1505,0;3.2795,3.5519,0;-6.9478,1.0003,0;-.2481,6.646,0;1.4949,3.6455,0;-2.612,-.4992,0;-4.3479,1.5131,0;-.2537,7.6459,0;2.3608,3.1453,0;-2.6193,3.262,0;1.497,5.6532,0;-6.0833,1.5028,0;.8655,-.5009,0;-.8752,2.0146,0;-4.3481,-.9981,0;.4328,1.2578,0;-5.6485,-.2509,0;-1.5457,5.3893,0;-.2395,3.1408,0;-.8741,-1.0016,0;.1869,9.6877,0;.7296,9.2957,0;-1.25,9.2892,0;-.7101,9.6839,0;3.9004,1.7337,0;3.288,1.4633,0;4.2823,3.1751,0;4.3502,2.5098,0;1.0072,8.445,0;.8036,7.8084,0;-1.3173,7.7996,0;-1.5259,8.4357,0;2.4136,1.6534,0;1.967,2.1507,0;3.0307,3.9856,0;3.685,3.8443,0;-7.1991,1.4326,0;-6.6966,.568,0;-7.3801,.749,0;-.7481,6.6432,0;.2519,6.6488,0;1.7451,4.0785,0;1.2448,3.2126,0;-3.053,3.5108,0;1.4956,6.1532,0;
Duplicates	DB12975_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12975_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12975_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12975_p0.sdf