CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14785_p0 (12025)

Formula C₃₇H₄₄N₈O₄

MW 664.81

InChIKey WNEODWDFDXWOLU-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 49

Number_Rings 8

Number_Bonds 100

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.08

logP 3.7151

PSA 120.99

MR 199.481

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.49115

PM7_Total_Energy_ev -7806.59281

PM7_Electronic_Energy_ev -85383.50329

PM7_Dipole_Debye 7.65589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.418

PM7_LUMO_Energy_ev -0.404

PM7_COSMO_Area_square_ang 655.06

PM7_COSMO_Volue_cubic_ang 783.95

PM7_Electron_Affinity_ev 0.404

PM7_Ionization_Energy_ev 7.418

PM7_Energy_Gap_ev 7.014

PM7_Global_Hardness_ev 3.507

PM7_Global_Softness_ev 0.285143997718848

PM7_Chemical_Potential_ev -3.911

PM7_Electronigativity_ev 3.911

PM7_Back_Donation_Energy_ev -0.87675

PM7_Electrophilicity_ev 2.1807700313658396

OPENEYE_Name 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(1~{R},2~{S},4~{R})-2-methyl-4-(oxetan-3-yl)piperazin-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(ncc1N2CCN(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)N2CCN(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)/f/h40H

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)/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:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-6.5115,-3.7051,0;-6.5065,-2.7051,0;-3.2659,-1.8534,0;2.6967,-.3194,0;-2.3994,-2.363,0;-8.2466,-3.7013,0;-3.255,-.8534,0;3.2908,.4981,0;-2.3864,-.3578,0;-7.3772,-4.2058,0;1.7415,-.0079,0;2.6984,1.3061,0;-1.5199,-.8674,0;-7.3759,-2.2006,0;-5.6342,-.4582,0;-4.7569,1.0388,0;-4.7635,.0336,0;.8635,-.5043,0;-6.4985,.0449,0;-6.4919,1.0501,0;4.2422,.8118,0;3.2838,2.1191,0;.8736,1.5067,0;.0051,1.0055,0;-6.5113,-6.4639,0;-6.512,-7.469,0;-8.2468,-7.4678,0;-7.3816,-10.7159,0;-6.381,-9.7167,0;-7.3809,-9.716,0;-8.2461,-6.4627,0;4.2379,1.8138,0;-8.5911,-5.5241,0;4.5942,3.5271,0;5.9791,1.6384,0;-5.6146,2.5521,0;-2.375,1.3921,0;-1.522,-1.8725,0;-8.2504,-2.6962,0;1.7426,.9967,0;-7.3783,-5.9558,0;;-5.6211,1.5522,0;-7.3797,-7.966,0;-7.367,-.4506,0;.8565,-1.5043,0;-7.3561,1.5532,0;-6.3816,-10.7166,0;-2.3685,2.3921,0;-6.079,-3.956,0;-6.0726,-2.4566,0;-3.7012,-2.0993,0;2.8509,-.795,0;-2.4049,-2.8629,0;-8.6794,-3.9517,0;-5.6375,-.9582,0;-4.3216,1.2847,0;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;-6.0191,-6.552,0;-6.3381,-5.9948,0;-6.3421,-7.9392,0;-6.0194,-7.3829,0;-8.7392,-7.3811,0;-8.4172,-7.9378,0;-7.8816,-10.7156,0;-7.3819,-11.2159,0;-5.881,-9.717,0;-6.3806,-9.2167,0;-7.8809,-9.7156,0;-8.7384,-6.5501,0;-8.1218,-5.3516,0;-8.7636,-5.0548,0;-9.0604,-5.6966,0;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;-5.1146,2.5489,0;-6.1146,2.5554,0;-5.6113,3.0521,0;-2.875,1.3954,0;-1.875,1.3889,0;-7.7988,-.1985,0;-2.7998,2.6449,0;

Duplicates DB14785_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14785_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14785_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14785_p0.sdf

Formula	C₃₇H₄₄N₈O₄
MW	664.81
InChIKey	WNEODWDFDXWOLU-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	49
Number_Rings	8
Number_Bonds	100
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.08
logP	3.7151
PSA	120.99
MR	199.481
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.49115
PM7_Total_Energy_ev	-7806.59281
PM7_Electronic_Energy_ev	-85383.50329
PM7_Dipole_Debye	7.65589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.418
PM7_LUMO_Energy_ev	-0.404
PM7_COSMO_Area_square_ang	655.06
PM7_COSMO_Volue_cubic_ang	783.95
PM7_Electron_Affinity_ev	0.404
PM7_Ionization_Energy_ev	7.418
PM7_Energy_Gap_ev	7.014
PM7_Global_Hardness_ev	3.507
PM7_Global_Softness_ev	0.285143997718848
PM7_Chemical_Potential_ev	-3.911
PM7_Electronigativity_ev	3.911
PM7_Back_Donation_Energy_ev	-0.87675
PM7_Electrophilicity_ev	2.1807700313658396
OPENEYE_Name	10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(1~{R},2~{S},4~{R})-2-methyl-4-(oxetan-3-yl)piperazin-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(ncc1N2CCN(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)N2CCN(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)/f/h40H
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)/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:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-6.5115,-3.7051,0;-6.5065,-2.7051,0;-3.2659,-1.8534,0;2.6967,-.3194,0;-2.3994,-2.363,0;-8.2466,-3.7013,0;-3.255,-.8534,0;3.2908,.4981,0;-2.3864,-.3578,0;-7.3772,-4.2058,0;1.7415,-.0079,0;2.6984,1.3061,0;-1.5199,-.8674,0;-7.3759,-2.2006,0;-5.6342,-.4582,0;-4.7569,1.0388,0;-4.7635,.0336,0;.8635,-.5043,0;-6.4985,.0449,0;-6.4919,1.0501,0;4.2422,.8118,0;3.2838,2.1191,0;.8736,1.5067,0;.0051,1.0055,0;-6.5113,-6.4639,0;-6.512,-7.469,0;-8.2468,-7.4678,0;-7.3816,-10.7159,0;-6.381,-9.7167,0;-7.3809,-9.716,0;-8.2461,-6.4627,0;4.2379,1.8138,0;-8.5911,-5.5241,0;4.5942,3.5271,0;5.9791,1.6384,0;-5.6146,2.5521,0;-2.375,1.3921,0;-1.522,-1.8725,0;-8.2504,-2.6962,0;1.7426,.9967,0;-7.3783,-5.9558,0;;-5.6211,1.5522,0;-7.3797,-7.966,0;-7.367,-.4506,0;.8565,-1.5043,0;-7.3561,1.5532,0;-6.3816,-10.7166,0;-2.3685,2.3921,0;-6.079,-3.956,0;-6.0726,-2.4566,0;-3.7012,-2.0993,0;2.8509,-.795,0;-2.4049,-2.8629,0;-8.6794,-3.9517,0;-5.6375,-.9582,0;-4.3216,1.2847,0;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;-6.0191,-6.552,0;-6.3381,-5.9948,0;-6.3421,-7.9392,0;-6.0194,-7.3829,0;-8.7392,-7.3811,0;-8.4172,-7.9378,0;-7.8816,-10.7156,0;-7.3819,-11.2159,0;-5.881,-9.717,0;-6.3806,-9.2167,0;-7.8809,-9.7156,0;-8.7384,-6.5501,0;-8.1218,-5.3516,0;-8.7636,-5.0548,0;-9.0604,-5.6966,0;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;-5.1146,2.5489,0;-6.1146,2.5554,0;-5.6113,3.0521,0;-2.875,1.3954,0;-1.875,1.3889,0;-7.7988,-.1985,0;-2.7998,2.6449,0;
Duplicates	DB14785_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14785_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14785_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14785_p0.sdf