CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14785_p7 (12026)

Formula C₃₇H₄₅N₈O₄

MW 665.81

InChIKey WNEODWDFDXWOLU-WINQGAJNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 94

Number_Heavy_Atoms 49

Number_Rings 8

Number_Bonds 101

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.08

logP 3.9293

PSA 122.19

MR 200.444

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.44828

PM7_Total_Energy_ev -7813.76443

PM7_Electronic_Energy_ev -87102.17394

PM7_Dipole_Debye 24.66214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.597

PM7_LUMO_Energy_ev -3.675

PM7_COSMO_Area_square_ang 654.17

PM7_COSMO_Volue_cubic_ang 796.43

PM7_Electron_Affinity_ev 3.675

PM7_Ionization_Energy_ev 9.597

PM7_Energy_Gap_ev 5.922

PM7_Global_Hardness_ev 2.961

PM7_Global_Softness_ev 0.33772374197906113

PM7_Chemical_Potential_ev -6.636

PM7_Electronigativity_ev 6.636

PM7_Back_Donation_Energy_ev -0.74025

PM7_Electrophilicity_ev 7.436085106382979

OPENEYE_Name 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(1~{R},2~{S},4~{R})-2-methyl-4-(oxetan-3-yl)piperazin-4-ium-1-yl]-2-pyridyl]amino]-6-oxo-3-pyridyl]-2-pyridyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),7-dien-9-one

SMILES c1cc(ncc1N2CC[NH+](CC2C)C3COC3)Nc4cc(cn(c4=O)C)c5ccnc(c5CO)N6C(=O)c7cc8c(n7CC6)CC(C8)(C)C

Canonical_SMILES OCc1c(ccnc1N1CCn2c(C1=O)cc1c2CC(C1)(C)C)c1cc(Nc2ccc(cn2)N2CC[N@H+](C[C@@H]2C)C2COC2)c(=O)n(c1)C

InChI 1/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/p+1/fC37H45N8O4/h40,42H/q+1

InChI_3D 1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/p+1/t23-/m0/s1

AuxInfo 1/1/N:33,34,35,36,1,2,3,5,26,25,23,24,15,4,21,22,6,27,16,37,28,29,31,8,17,10,30,7,9,19,11,12,14,13,20,18,32,38,39,45,43,44,41,40,42,49,47,46,48/E:(2,3)(21,22)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s3;s4;d7;s1d6;d4;d8;s9;s2;;;s7s15d16;s11;d15;s19;s8;s12;;s23;;s25;;;;s28s29;s27;s21s22;s31;s32;s32;;s9;s5d13;s6d14;s11s12s23;s10s25s31;s13s18s24;s16s20s36;s26s27s30;s14s19;d18;d20;s28s29;s37;s1;s2;s3;s4;s5;s6;s15;s16;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s45;s49;s44;/rC:-6.7341,-5.6057,0;-5.8706,-6.1099,0;-3.257,-1.869,0;2.6967,-.3194,0;-3.2549,-.8638,0;-5.8635,-4.1048,0;-2.3905,-2.3683,0;3.2908,.4981,0;-1.522,-1.8726,0;-6.735,-4.6056,0;1.7415,-.0079,0;2.6984,1.3061,0;-1.5199,-.8674,0;-4.999,-5.6091,0;-3.2606,-4.6177,0;-1.5254,-4.6239,0;-2.3942,-4.1183,0;.8635,-.5043,0;-3.267,-5.6177,0;-2.3982,-6.1234,0;4.2422,.8118,0;3.2838,2.1191,0;.8736,1.5067,0;.0051,1.0055,0;-8.4657,-4.607,0;-9.3358,-4.104,0;-8.4675,-2.6021,0;-12.0485,-3.5802,0;-11.239,-2.4207,0;-11.064,-3.4052,0;-7.5974,-3.1051,0;4.2379,1.8138,0;-6.9964,-1.4616,0;4.5942,3.5271,0;5.9791,1.6384,0;-.6588,-6.1321,0;-.6578,-2.3756,0;-2.3864,-.3579,0;-4.991,-4.604,0;1.7426,.9967,0;-7.6007,-4.1051,0;;-1.5231,-5.6291,0;-9.341,-3.099,0;-4.1355,-6.1134,0;.8565,-1.5043,0;-2.4047,-7.1234,0;-12.2235,-2.5957,0;.2065,-2.8787,0;-7.1677,-5.8548,0;-5.8723,-6.6099,0;-3.6902,-2.1187,0;2.8509,-.795,0;-3.6882,-.6141,0;-5.8639,-3.6048,0;-3.6927,-4.3662,0;-1.0923,-4.3742,0;4.7392,.8662,0;4.3483,.3232,0;2.8497,2.3672,0;3.4852,2.5768,0;.5532,1.8905,0;1.1968,1.8882,0;-.4876,.9204,0;-.1651,1.4757,0;-8.1438,-4.9896,0;-8.7869,-4.9902,0;-9.5062,-4.574,0;-9.8285,-4.0188,0;-8.7872,-2.2176,0;-8.1452,-2.2199,0;-11.961,-4.0725,0;-12.5408,-3.6677,0;-11.3265,-1.9285,0;-10.7467,-2.3333,0;-10.9766,-3.8975,0;-7.1052,-3.1932,0;-7.466,-1.2899,0;-6.5268,-1.6333,0;-6.8247,-.992,0;4.1047,3.6289,0;5.0837,3.4253,0;4.696,4.0167,0;6.0292,2.1359,0;5.929,1.141,0;6.4766,1.5883,0;-.4073,-5.7,0;-.9103,-6.5642,0;-.2267,-6.3836,0;-.9093,-2.8077,0;-.4062,-1.9435,0;-4.138,-6.6134,0;.2047,-3.3787,0;-9.5109,-2.6287,0;

Duplicates DB14785_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14785_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14785_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14785_p7.sdf

Formula	C₃₇H₄₅N₈O₄
MW	665.81
InChIKey	WNEODWDFDXWOLU-WINQGAJNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	94
Number_Heavy_Atoms	49
Number_Rings	8
Number_Bonds	101
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.08
logP	3.9293
PSA	122.19
MR	200.444
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.44828
PM7_Total_Energy_ev	-7813.76443
PM7_Electronic_Energy_ev	-87102.17394
PM7_Dipole_Debye	24.66214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.597
PM7_LUMO_Energy_ev	-3.675
PM7_COSMO_Area_square_ang	654.17
PM7_COSMO_Volue_cubic_ang	796.43
PM7_Electron_Affinity_ev	3.675
PM7_Ionization_Energy_ev	9.597
PM7_Energy_Gap_ev	5.922
PM7_Global_Hardness_ev	2.961
PM7_Global_Softness_ev	0.33772374197906113
PM7_Chemical_Potential_ev	-6.636
PM7_Electronigativity_ev	6.636
PM7_Back_Donation_Energy_ev	-0.74025
PM7_Electrophilicity_ev	7.436085106382979
OPENEYE_Name	10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(1~{R},2~{S},4~{R})-2-methyl-4-(oxetan-3-yl)piperazin-4-ium-1-yl]-2-pyridyl]amino]-6-oxo-3-pyridyl]-2-pyridyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.0^{2,6}]dodeca-2(6),7-dien-9-one
SMILES	c1cc(ncc1N2CC[NH+](CC2C)C3COC3)Nc4cc(cn(c4=O)C)c5ccnc(c5CO)N6C(=O)c7cc8c(n7CC6)CC(C8)(C)C
Canonical_SMILES	OCc1c(ccnc1N1CCn2c(C1=O)cc1c2CC(C1)(C)C)c1cc(Nc2ccc(cn2)N2CC[N@H+](C[C@@H]2C)C2COC2)c(=O)n(c1)C
InChI	1/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/p+1/fC37H45N8O4/h40,42H/q+1
InChI_3D	1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/p+1/t23-/m0/s1
AuxInfo	1/1/N:33,34,35,36,1,2,3,5,26,25,23,24,15,4,21,22,6,27,16,37,28,29,31,8,17,10,30,7,9,19,11,12,14,13,20,18,32,38,39,45,43,44,41,40,42,49,47,46,48/E:(2,3)(21,22)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s3;s4;d7;s1d6;d4;d8;s9;s2;;;s7s15d16;s11;d15;s19;s8;s12;;s23;;s25;;;;s28s29;s27;s21s22;s31;s32;s32;;s9;s5d13;s6d14;s11s12s23;s10s25s31;s13s18s24;s16s20s36;s26s27s30;s14s19;d18;d20;s28s29;s37;s1;s2;s3;s4;s5;s6;s15;s16;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s45;s49;s44;/rC:-6.7341,-5.6057,0;-5.8706,-6.1099,0;-3.257,-1.869,0;2.6967,-.3194,0;-3.2549,-.8638,0;-5.8635,-4.1048,0;-2.3905,-2.3683,0;3.2908,.4981,0;-1.522,-1.8726,0;-6.735,-4.6056,0;1.7415,-.0079,0;2.6984,1.3061,0;-1.5199,-.8674,0;-4.999,-5.6091,0;-3.2606,-4.6177,0;-1.5254,-4.6239,0;-2.3942,-4.1183,0;.8635,-.5043,0;-3.267,-5.6177,0;-2.3982,-6.1234,0;4.2422,.8118,0;3.2838,2.1191,0;.8736,1.5067,0;.0051,1.0055,0;-8.4657,-4.607,0;-9.3358,-4.104,0;-8.4675,-2.6021,0;-12.0485,-3.5802,0;-11.239,-2.4207,0;-11.064,-3.4052,0;-7.5974,-3.1051,0;4.2379,1.8138,0;-6.9964,-1.4616,0;4.5942,3.5271,0;5.9791,1.6384,0;-.6588,-6.1321,0;-.6578,-2.3756,0;-2.3864,-.3579,0;-4.991,-4.604,0;1.7426,.9967,0;-7.6007,-4.1051,0;;-1.5231,-5.6291,0;-9.341,-3.099,0;-4.1355,-6.1134,0;.8565,-1.5043,0;-2.4047,-7.1234,0;-12.2235,-2.5957,0;.2065,-2.8787,0;-7.1677,-5.8548,0;-5.8723,-6.6099,0;-3.6902,-2.1187,0;2.8509,-.795,0;-3.6882,-.6141,0;-5.8639,-3.6048,0;-3.6927,-4.3662,0;-1.0923,-4.3742,0;4.7392,.8662,0;4.3483,.3232,0;2.8497,2.3672,0;3.4852,2.5768,0;.5532,1.8905,0;1.1968,1.8882,0;-.4876,.9204,0;-.1651,1.4757,0;-8.1438,-4.9896,0;-8.7869,-4.9902,0;-9.5062,-4.574,0;-9.8285,-4.0188,0;-8.7872,-2.2176,0;-8.1452,-2.2199,0;-11.961,-4.0725,0;-12.5408,-3.6677,0;-11.3265,-1.9285,0;-10.7467,-2.3333,0;-10.9766,-3.8975,0;-7.1052,-3.1932,0;-7.466,-1.2899,0;-6.5268,-1.6333,0;-6.8247,-.992,0;4.1047,3.6289,0;5.0837,3.4253,0;4.696,4.0167,0;6.0292,2.1359,0;5.929,1.141,0;6.4766,1.5883,0;-.4073,-5.7,0;-.9103,-6.5642,0;-.2267,-6.3836,0;-.9093,-2.8077,0;-.4062,-1.9435,0;-4.138,-6.6134,0;.2047,-3.3787,0;-9.5109,-2.6287,0;
Duplicates	DB14785_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14785_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14785_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14785_p7.sdf