CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13060_p0 (10823)

Formula C₃₀H₃₈ClN₇O₃

MW 580.13

InChIKey BCSHRERPHLTPEE-LOXFIDKHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.01

logP 4.2554

PSA 114.88

MR 169.368

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.15982

PM7_Total_Energy_ev -6652.62745

PM7_Electronic_Energy_ev -70668.91994

PM7_Dipole_Debye 6.48829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.462

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 550.27

PM7_COSMO_Volue_cubic_ang 702.57

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 8.462

PM7_Energy_Gap_ev 7.646

PM7_Global_Hardness_ev 3.823

PM7_Global_Softness_ev 0.26157467957101754

PM7_Chemical_Potential_ev -4.639

PM7_Electronigativity_ev 4.639

PM7_Back_Donation_Energy_ev -0.95575

PM7_Electrophilicity_ev 2.81458553492022

OPENEYE_Name 2-[[5-chloro-2-[[(6~{S})-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methoxy-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide

SMILES c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3ccc4c(c3OC)CCCC(C4)N5CCN(CC5)CCO)Cl

Canonical_SMILES OCCN1CCN(CC1)[C@H]1CCCc2c(C1)ccc(c2OC)Nc1ncc(c(n1)Nc1ccccc1C(=O)NC)Cl

InChI 1/C30H38ClN7O3/c1-32-29(40)23-7-3-4-9-25(23)34-28-24(31)19-33-30(36-28)35-26-11-10-20-18-21(6-5-8-22(20)27(26)41-2)38-14-12-37(13-15-38)16-17-39/h3-4,7,9-11,19,21,39H,5-6,8,12-18H2,1-2H3,(H,32,40)(H2,33,34,35,36)/f/h32,34-35H

InChI_3D 1S/C30H38ClN7O3/c1-32-29(40)23-7-3-4-9-25(23)34-28-24(31)19-33-30(36-28)35-26-11-10-20-18-21(6-5-8-22(20)27(26)41-2)38-14-12-37(13-15-38)16-17-39/h3-4,7,9-11,19,21,39H,5-6,8,12-18H2,1-2H3,(H,32,40)(H2,33,34,35,36)/t21-/m0/s1

AuxInfo 1/1/N:27,28,1,2,20,21,3,19,5,4,6,24,25,22,23,29,30,18,7,9,26,10,8,14,11,12,13,15,17,16,41,37,31,35,36,32,34,33,39,38,40/E:(12,13)(14,15)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d9;d5s8;s6;s10d12;d7;s14;;s8;s9;s10;s19;s20;;;s22;s23;s18s21;;;;s29;s7d16;d15s16;s22s23s26;s24s25s29;s11s15;s12s16;s17s27;d17;s30;s13s28;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s35;s36;s37;s39;/rC:4.124,-3.3778,0;4.1269,-2.3778,0;3.2594,-3.8803,0;4.336,-.5124,0;3.2564,-1.8752,0;3.4653,-.0054,0;0,1.0051,0;2.3889,-3.3777,0;5.2029,-.0081,0;5.2043,.9974,0;2.3829,-2.3726,0;3.4668,1.0001,0;4.3392,1.4988,0;;.8674,-.4976,0;1.7348,1.0051,0;1.5243,-3.8803,0;5.9967,-.646,0;5.9986,1.632,0;6.987,1.4114,0;7.4242,.4977,0;9.3703,-.0665,0;8.9891,-1.7589,0;10.3508,-.2873,0;9.9696,-1.9797,0;6.987,-.4188,0;.6627,-5.3828,0;5.2119,3.7463,0;11.6309,-1.4648,0;12.6064,-1.6846,0;.8674,1.5126,0;1.7348,0,0;8.6942,-.8033,0;10.6553,-1.2451,0;.8674,-1.4976,0;2.6023,1.5026,0;1.5273,-4.8803,0;.6568,-3.3828,0;13.582,-1.9043,0;4.3444,3.2488,0;-.8653,-.5012,0;4.557,-3.6278,0;4.5603,-2.1284,0;3.2601,-4.3803,0;4.336,-1.0124,0;3.2578,-1.3752,0;3.0316,-.2543,0;-.4337,1.2538,0;6.2135,-1.0966,0;5.6052,-.9569,0;5.607,1.9429,0;6.214,2.0833,0;6.9858,1.9114,0;7.4745,1.5227,0;7.8153,.8093,0;7.8156,.1866,0;8.949,.2028,0;9.5628,.395,0;8.9651,-2.2583,0;8.493,-1.8215,0;10.3734,.2122,0;10.8465,-.2218,0;10.3893,-2.2514,0;9.7758,-2.4407,0;6.988,-.9188,0;.914,-5.8151,0;.4115,-4.9506,0;.2305,-5.6341,0;5.4606,3.3125,0;4.9631,4.18,0;5.6456,3.995,0;11.521,-1.9526,0;11.7407,-.977,0;12.7163,-1.1968,0;12.4965,-2.1723,0;.4344,-1.7476,0;2.6037,2.0026,0;1.961,-5.129,0;13.921,-1.5368,0;

Duplicates DB13060_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13060_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13060_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13060_p0.sdf

Formula	C₃₀H₃₈ClN₇O₃
MW	580.13
InChIKey	BCSHRERPHLTPEE-LOXFIDKHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.01
logP	4.2554
PSA	114.88
MR	169.368
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.15982
PM7_Total_Energy_ev	-6652.62745
PM7_Electronic_Energy_ev	-70668.91994
PM7_Dipole_Debye	6.48829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.462
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	550.27
PM7_COSMO_Volue_cubic_ang	702.57
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	8.462
PM7_Energy_Gap_ev	7.646
PM7_Global_Hardness_ev	3.823
PM7_Global_Softness_ev	0.26157467957101754
PM7_Chemical_Potential_ev	-4.639
PM7_Electronigativity_ev	4.639
PM7_Back_Donation_Energy_ev	-0.95575
PM7_Electrophilicity_ev	2.81458553492022
OPENEYE_Name	2-[[5-chloro-2-[[(6~{S})-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1-methoxy-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-2-yl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
SMILES	c1ccc(c(c1)C(=O)NC)Nc2c(cnc(n2)Nc3ccc4c(c3OC)CCCC(C4)N5CCN(CC5)CCO)Cl
Canonical_SMILES	OCCN1CCN(CC1)[C@H]1CCCc2c(C1)ccc(c2OC)Nc1ncc(c(n1)Nc1ccccc1C(=O)NC)Cl
InChI	1/C30H38ClN7O3/c1-32-29(40)23-7-3-4-9-25(23)34-28-24(31)19-33-30(36-28)35-26-11-10-20-18-21(6-5-8-22(20)27(26)41-2)38-14-12-37(13-15-38)16-17-39/h3-4,7,9-11,19,21,39H,5-6,8,12-18H2,1-2H3,(H,32,40)(H2,33,34,35,36)/f/h32,34-35H
InChI_3D	1S/C30H38ClN7O3/c1-32-29(40)23-7-3-4-9-25(23)34-28-24(31)19-33-30(36-28)35-26-11-10-20-18-21(6-5-8-22(20)27(26)41-2)38-14-12-37(13-15-38)16-17-39/h3-4,7,9-11,19,21,39H,5-6,8,12-18H2,1-2H3,(H,32,40)(H2,33,34,35,36)/t21-/m0/s1
AuxInfo	1/1/N:27,28,1,2,20,21,3,19,5,4,6,24,25,22,23,29,30,18,7,9,26,10,8,14,11,12,13,15,17,16,41,37,31,35,36,32,34,33,39,38,40/E:(12,13)(14,15)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d9;d5s8;s6;s10d12;d7;s14;;s8;s9;s10;s19;s20;;;s22;s23;s18s21;;;;s29;s7d16;d15s16;s22s23s26;s24s25s29;s11s15;s12s16;s17s27;d17;s30;s13s28;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s35;s36;s37;s39;/rC:4.124,-3.3778,0;4.1269,-2.3778,0;3.2594,-3.8803,0;4.336,-.5124,0;3.2564,-1.8752,0;3.4653,-.0054,0;0,1.0051,0;2.3889,-3.3777,0;5.2029,-.0081,0;5.2043,.9974,0;2.3829,-2.3726,0;3.4668,1.0001,0;4.3392,1.4988,0;;.8674,-.4976,0;1.7348,1.0051,0;1.5243,-3.8803,0;5.9967,-.646,0;5.9986,1.632,0;6.987,1.4114,0;7.4242,.4977,0;9.3703,-.0665,0;8.9891,-1.7589,0;10.3508,-.2873,0;9.9696,-1.9797,0;6.987,-.4188,0;.6627,-5.3828,0;5.2119,3.7463,0;11.6309,-1.4648,0;12.6064,-1.6846,0;.8674,1.5126,0;1.7348,0,0;8.6942,-.8033,0;10.6553,-1.2451,0;.8674,-1.4976,0;2.6023,1.5026,0;1.5273,-4.8803,0;.6568,-3.3828,0;13.582,-1.9043,0;4.3444,3.2488,0;-.8653,-.5012,0;4.557,-3.6278,0;4.5603,-2.1284,0;3.2601,-4.3803,0;4.336,-1.0124,0;3.2578,-1.3752,0;3.0316,-.2543,0;-.4337,1.2538,0;6.2135,-1.0966,0;5.6052,-.9569,0;5.607,1.9429,0;6.214,2.0833,0;6.9858,1.9114,0;7.4745,1.5227,0;7.8153,.8093,0;7.8156,.1866,0;8.949,.2028,0;9.5628,.395,0;8.9651,-2.2583,0;8.493,-1.8215,0;10.3734,.2122,0;10.8465,-.2218,0;10.3893,-2.2514,0;9.7758,-2.4407,0;6.988,-.9188,0;.914,-5.8151,0;.4115,-4.9506,0;.2305,-5.6341,0;5.4606,3.3125,0;4.9631,4.18,0;5.6456,3.995,0;11.521,-1.9526,0;11.7407,-.977,0;12.7163,-1.1968,0;12.4965,-2.1723,0;.4344,-1.7476,0;2.6037,2.0026,0;1.961,-5.129,0;13.921,-1.5368,0;
Duplicates	DB13060_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13060_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13060_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13060_p0.sdf