CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12975_p7 (10743)

Formula C₂₉H₃₄ClN₅O₂

MW 520.07

InChIKey DJUFPMUQJKWIJB-SPCKHJHVNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 71

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.58

logP 6.463

PSA 76.15

MR 159.82

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 350.46839

PM7_Total_Energy_ev -5793.27801

PM7_Electronic_Energy_ev -60107.49366

PM7_Dipole_Debye 28.25989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.784

PM7_LUMO_Energy_ev -6.356

PM7_COSMO_Area_square_ang 492.01

PM7_COSMO_Volue_cubic_ang 631.89

PM7_Electron_Affinity_ev 6.356

PM7_Ionization_Energy_ev 12.784

PM7_Energy_Gap_ev 6.428

PM7_Global_Hardness_ev 3.214

PM7_Global_Softness_ev 0.3111387678904792

PM7_Chemical_Potential_ev -9.57

PM7_Electronigativity_ev 9.57

PM7_Back_Donation_Energy_ev -0.8035

PM7_Electrophilicity_ev 14.247806471686372

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

SMILES c1cc(cc2c1c(c3c(n2)ccc(n3)OC)Nc4cc(c(c(c4)C[NH+]5CCCC5)O)C[NH+]6CCCC6)Cl

Canonical_SMILES COc1ccc2c(n1)c(Nc1cc(C[NH+]3CCCC3)c(c(c1)C[NH+]1CCCC1)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)/p+2/fC29H34ClN5O2/h31,34-35H/q+2

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)/p+2

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:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s33;/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;1.1436,9.2121,0;.3971,9.8796,0;4.4135,3.5833,0;4.6235,2.6041,0;.7377,8.2982,0;-.4698,9.3779,0;3.4186,3.6834,0;3.7583,2.0996,0;-6.9478,1.0003,0;-.2481,6.646,0;1.4949,3.6455,0;-2.612,-.4992,0;-4.3479,1.5131,0;-.2579,8.3959,0;3.0102,2.7701,0;-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;1.4365,9.6173,0;1.5771,8.9628,0;.1024,10.2836,0;.7677,10.2152,0;4.9106,3.637,0;4.4116,4.0833,0;4.8285,2.148,0;5.0987,2.7599,0;1.2136,8.1451,0;.6361,7.8087,0;-.945,9.2223,0;-.674,9.8344,0;3.5213,4.1727,0;2.943,3.8376,0;3.3877,1.7639,0;4.0537,1.6961,0;-7.1991,1.4326,0;-6.6966,.568,0;-7.3801,.749,0;-.7481,6.6432,0;.2519,6.6488,0;1.2448,3.2126,0;1.7451,4.0785,0;-3.053,3.5108,0;1.4956,6.1532,0;-.755,8.3415,0;2.7167,2.3653,0;

Duplicates DB12975_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12975_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12975_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12975_p7.sdf

Formula	C₂₉H₃₄ClN₅O₂
MW	520.07
InChIKey	DJUFPMUQJKWIJB-SPCKHJHVNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	71
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.58
logP	6.463
PSA	76.15
MR	159.82
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	350.46839
PM7_Total_Energy_ev	-5793.27801
PM7_Electronic_Energy_ev	-60107.49366
PM7_Dipole_Debye	28.25989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.784
PM7_LUMO_Energy_ev	-6.356
PM7_COSMO_Area_square_ang	492.01
PM7_COSMO_Volue_cubic_ang	631.89
PM7_Electron_Affinity_ev	6.356
PM7_Ionization_Energy_ev	12.784
PM7_Energy_Gap_ev	6.428
PM7_Global_Hardness_ev	3.214
PM7_Global_Softness_ev	0.3111387678904792
PM7_Chemical_Potential_ev	-9.57
PM7_Electronigativity_ev	9.57
PM7_Back_Donation_Energy_ev	-0.8035
PM7_Electrophilicity_ev	14.247806471686372
OPENEYE_Name	4-[(7-chloro-2-methoxy-benzo[b][1,5]naphthyridin-10-yl)amino]-2,6-bis(pyrrolidin-1-ium-1-ylmethyl)phenol
SMILES	c1cc(cc2c1c(c3c(n2)ccc(n3)OC)Nc4cc(c(c(c4)C[NH+]5CCCC5)O)C[NH+]6CCCC6)Cl
Canonical_SMILES	COc1ccc2c(n1)c(Nc1cc(C[NH+]3CCCC3)c(c(c1)C[NH+]1CCCC1)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)/p+2/fC29H34ClN5O2/h31,34-35H/q+2
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)/p+2
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:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s33;/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;1.1436,9.2121,0;.3971,9.8796,0;4.4135,3.5833,0;4.6235,2.6041,0;.7377,8.2982,0;-.4698,9.3779,0;3.4186,3.6834,0;3.7583,2.0996,0;-6.9478,1.0003,0;-.2481,6.646,0;1.4949,3.6455,0;-2.612,-.4992,0;-4.3479,1.5131,0;-.2579,8.3959,0;3.0102,2.7701,0;-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;1.4365,9.6173,0;1.5771,8.9628,0;.1024,10.2836,0;.7677,10.2152,0;4.9106,3.637,0;4.4116,4.0833,0;4.8285,2.148,0;5.0987,2.7599,0;1.2136,8.1451,0;.6361,7.8087,0;-.945,9.2223,0;-.674,9.8344,0;3.5213,4.1727,0;2.943,3.8376,0;3.3877,1.7639,0;4.0537,1.6961,0;-7.1991,1.4326,0;-6.6966,.568,0;-7.3801,.749,0;-.7481,6.6432,0;.2519,6.6488,0;1.2448,3.2126,0;1.7451,4.0785,0;-3.053,3.5108,0;1.4956,6.1532,0;-.755,8.3415,0;2.7167,2.3653,0;
Duplicates	DB12975_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12975_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12975_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12975_p7.sdf