CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12799_p0 (10577)

Formula C₃₇H₃₆N₄O₃

MW 584.72

InChIKey TULGGJGJQXESOO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 44

Number_Rings 7

Number_Bonds 86

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.02

logP 6.4313

PSA 69.48

MR 176.505

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.56816

PM7_Total_Energy_ev -6659.05278

PM7_Electronic_Energy_ev -65308.18289

PM7_Dipole_Debye 5.20892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.864

PM7_LUMO_Energy_ev -1.138

PM7_COSMO_Area_square_ang 600.09

PM7_COSMO_Volue_cubic_ang 707.84

PM7_Electron_Affinity_ev 1.138

PM7_Ionization_Energy_ev 8.864

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -5.001

PM7_Electronigativity_ev 5.001

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 3.2371215376650273

OPENEYE_Name methyl 11-[1-[2-[4-(2-quinolylmethoxy)phenyl]ethyl]-4-piperidylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylate

SMILES c1ccc2c(c1)ccc(n2)COc3ccc(cc3)CCN4CCC(=C5c6ccccc6CCn7c5ncc7C(=O)OC)CC4

Canonical_SMILES COC(=O)c1cnc2n1CCc1c(C2=C2CCN(CC2)CCc2ccc(cc2)OCc2ccc3c(n2)cccc3)cccc1

InChI 1/C37H36N4O3/c1-43-37(42)34-24-38-36-35(32-8-4-2-6-27(32)19-23-41(34)36)29-17-21-40(22-18-29)20-16-26-10-14-31(15-11-26)44-25-30-13-12-28-7-3-5-9-33(28)39-30/h2-15,24H,16-23,25H2,1H3

InChI_3D 1S/C37H36N4O3/c1-43-37(42)34-24-38-36-35(32-8-4-2-6-27(32)19-23-41(34)36)29-17-21-40(22-18-29)20-16-26-10-14-31(15-11-26)44-25-30-13-12-28-7-3-5-9-33(28)39-30/h2-15,24H,16-23,25H2,1H3

AuxInfo 1/0/N:34,3,1,2,4,8,5,7,11,9,10,6,14,12,13,35,29,30,28,37,32,33,31,15,36,19,18,16,26,23,21,17,20,22,25,24,27,38,39,41,40,42,44,43/E:(10,11)(14,15)(17,18)(21,22)/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;;;s4;d9;s10;d6;;d5s6;d7;d8s17;s9d10;d11s16;s12d13;d15;s14;;s17s24;d25;s22;s18;s26;s26;s28;s29;s30;;s19;s23;s35;s15d24;s20d23;s22s24s31;s32s33s37;d27;s21s36;s27s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;/rC:;14.3588,-.3486,0;15.3128,-.6484,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;13.6221,-1.0249,0;15.5301,-1.6245,0;6.9539,-.0248,0;7.8294,1.4731,0;.8707,1.5185,0;6.0861,.4824,0;6.9616,1.9803,0;3.4805,-.0073,0;12.2422,-5.0211,0;1.7371,0,0;13.8395,-2.001,0;14.7935,-2.3008,0;7.8212,.4731,0;1.7414,1.0089,0;6.0855,1.4875,0;13.2344,-5.1458,0;3.4848,1.0014,0;12.9302,-3.5566,0;13.0102,-2.5599,0;12.1469,-2.0552,0;13.7167,-6.0218,0;15.1538,-3.2336,0;11.2796,-2.5532,0;12.1551,-1.0552,0;14.6492,-4.097,0;10.4118,-2.0459,0;11.2873,-.548,0;15.1988,-6.9181,0;8.6845,-.0315,0;4.3535,1.4968,0;9.5479,-.5362,0;12.0542,-4.039,0;2.6125,1.5125,0;13.6596,-4.2407,0;10.4112,-1.0408,0;13.1992,-6.8775,0;5.2222,1.9921,0;14.7165,-6.0421,0;-.4326,-.2506,0;14.2502,.1395,0;15.6811,-.3103,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;13.1452,-.8749,0;16.0071,-1.7745,0;6.952,-.5248,0;8.2641,1.7201,0;.8707,2.0185,0;5.6525,.2334,0;6.9657,2.4803,0;3.9121,-.2597,0;11.9002,-5.3858,0;15.5684,-2.9542,0;15.5185,-3.5756,0;11.5997,-2.9373,0;10.9566,-2.9348,0;12.3291,-.5865,0;12.6469,-1.1456,0;15.1262,-4.2469,0;14.6092,-4.5954,0;10.2392,-2.5152,0;9.9195,-1.9584,0;10.9695,-.162,0;11.6115,-.1673,0;15.6368,-6.6769,0;14.7608,-7.1593,0;15.44,-7.3561,0;8.9368,.4001,0;8.4322,-.4632,0;4.1058,1.9311,0;4.6012,1.0624,0;9.8002,-.1045,0;9.2956,-.9678,0;

Duplicates DB12799_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12799_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12799_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12799_p0.sdf

Formula	C₃₇H₃₆N₄O₃
MW	584.72
InChIKey	TULGGJGJQXESOO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	44
Number_Rings	7
Number_Bonds	86
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.02
logP	6.4313
PSA	69.48
MR	176.505
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.56816
PM7_Total_Energy_ev	-6659.05278
PM7_Electronic_Energy_ev	-65308.18289
PM7_Dipole_Debye	5.20892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.864
PM7_LUMO_Energy_ev	-1.138
PM7_COSMO_Area_square_ang	600.09
PM7_COSMO_Volue_cubic_ang	707.84
PM7_Electron_Affinity_ev	1.138
PM7_Ionization_Energy_ev	8.864
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-5.001
PM7_Electronigativity_ev	5.001
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	3.2371215376650273
OPENEYE_Name	methyl 11-[1-[2-[4-(2-quinolylmethoxy)phenyl]ethyl]-4-piperidylidene]-5,6-dihydroimidazo[2,1-b][3]benzazepine-3-carboxylate
SMILES	c1ccc2c(c1)ccc(n2)COc3ccc(cc3)CCN4CCC(=C5c6ccccc6CCn7c5ncc7C(=O)OC)CC4
Canonical_SMILES	COC(=O)c1cnc2n1CCc1c(C2=C2CCN(CC2)CCc2ccc(cc2)OCc2ccc3c(n2)cccc3)cccc1
InChI	1/C37H36N4O3/c1-43-37(42)34-24-38-36-35(32-8-4-2-6-27(32)19-23-41(34)36)29-17-21-40(22-18-29)20-16-26-10-14-31(15-11-26)44-25-30-13-12-28-7-3-5-9-33(28)39-30/h2-15,24H,16-23,25H2,1H3
InChI_3D	1S/C37H36N4O3/c1-43-37(42)34-24-38-36-35(32-8-4-2-6-27(32)19-23-41(34)36)29-17-21-40(22-18-29)20-16-26-10-14-31(15-11-26)44-25-30-13-12-28-7-3-5-9-33(28)39-30/h2-15,24H,16-23,25H2,1H3
AuxInfo	1/0/N:34,3,1,2,4,8,5,7,11,9,10,6,14,12,13,35,29,30,28,37,32,33,31,15,36,19,18,16,26,23,21,17,20,22,25,24,27,38,39,41,40,42,44,43/E:(10,11)(14,15)(17,18)(21,22)/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s3;;;s4;d9;s10;d6;;d5s6;d7;d8s17;s9d10;d11s16;s12d13;d15;s14;;s17s24;d25;s22;s18;s26;s26;s28;s29;s30;;s19;s23;s35;s15d24;s20d23;s22s24s31;s32s33s37;d27;s21s36;s27s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;/rC:;14.3588,-.3486,0;15.3128,-.6484,0;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;13.6221,-1.0249,0;15.5301,-1.6245,0;6.9539,-.0248,0;7.8294,1.4731,0;.8707,1.5185,0;6.0861,.4824,0;6.9616,1.9803,0;3.4805,-.0073,0;12.2422,-5.0211,0;1.7371,0,0;13.8395,-2.001,0;14.7935,-2.3008,0;7.8212,.4731,0;1.7414,1.0089,0;6.0855,1.4875,0;13.2344,-5.1458,0;3.4848,1.0014,0;12.9302,-3.5566,0;13.0102,-2.5599,0;12.1469,-2.0552,0;13.7167,-6.0218,0;15.1538,-3.2336,0;11.2796,-2.5532,0;12.1551,-1.0552,0;14.6492,-4.097,0;10.4118,-2.0459,0;11.2873,-.548,0;15.1988,-6.9181,0;8.6845,-.0315,0;4.3535,1.4968,0;9.5479,-.5362,0;12.0542,-4.039,0;2.6125,1.5125,0;13.6596,-4.2407,0;10.4112,-1.0408,0;13.1992,-6.8775,0;5.2222,1.9921,0;14.7165,-6.0421,0;-.4326,-.2506,0;14.2502,.1395,0;15.6811,-.3103,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;13.1452,-.8749,0;16.0071,-1.7745,0;6.952,-.5248,0;8.2641,1.7201,0;.8707,2.0185,0;5.6525,.2334,0;6.9657,2.4803,0;3.9121,-.2597,0;11.9002,-5.3858,0;15.5684,-2.9542,0;15.5185,-3.5756,0;11.5997,-2.9373,0;10.9566,-2.9348,0;12.3291,-.5865,0;12.6469,-1.1456,0;15.1262,-4.2469,0;14.6092,-4.5954,0;10.2392,-2.5152,0;9.9195,-1.9584,0;10.9695,-.162,0;11.6115,-.1673,0;15.6368,-6.6769,0;14.7608,-7.1593,0;15.44,-7.3561,0;8.9368,.4001,0;8.4322,-.4632,0;4.1058,1.9311,0;4.6012,1.0624,0;9.8002,-.1045,0;9.2956,-.9678,0;
Duplicates	DB12799_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12799_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12799_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12799_p0.sdf