CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11965 (9688)

Formula C₃₁H₃₂N₄O₆

MW 556.62

InChIKey RWZVMMQNDHPRQD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 10

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.21

logP 3.2719

PSA 102.26

MR 169.678

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.82695

PM7_Total_Energy_ev -6752.96456

PM7_Electronic_Energy_ev -75560.90276

PM7_Dipole_Debye 1.59003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 453.3

PM7_COSMO_Volue_cubic_ang 671.03

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 8.012

PM7_Global_Hardness_ev 4.006

PM7_Global_Softness_ev 0.24962556165751373

PM7_Chemical_Potential_ev -4.765

PM7_Electronigativity_ev 4.765

PM7_Back_Donation_Energy_ev -1.0015

PM7_Electrophilicity_ev 2.833902271592611

OPENEYE_Name (6~{a}~{S})-3-[3-[[(6~{a}~{S})-2-methoxy-8-methylene-11-oxo-7,9-dihydro-6~{a}~{H}-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylene-7,9-dihydro-6~{a}~{H}-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

SMILES c1c2c(cc(c1OC)OCCCOc3cc4c(cc3OC)C(=O)N5CC(=C)CC5C=N4)N=CC6CC(=C)CN6C2=O

Canonical_SMILES COc1cc2c(cc1OCCCOc1cc3N=C[C@H]4N(C(=O)c3cc1OC)CC(=C)C4)N=C[C@H]1N(C2=O)CC(=C)C1

InChI 1/C31H32N4O6/c1-18-8-20-14-32-24-12-28(26(38-3)10-22(24)30(36)34(20)16-18)40-6-5-7-41-29-13-25-23(11-27(29)39-4)31(37)35-17-19(2)9-21(35)15-33-25/h10-15,20-21H,1-2,5-9,16-17H2,3-4H3

InChI_3D 1S/C31H32N4O6/c1-18-8-20-14-32-24-12-28(26(38-3)10-22(24)30(36)34(20)16-18)40-6-5-7-41-29-13-25-23(11-27(29)39-4)31(37)35-17-19(2)9-21(35)15-33-25/h10-15,20-21H,1-2,5-9,16-17H2,3-4H3/t20-,21-/m0/s1

AuxInfo 1/0/N:19,20,27,28,29,30,31,21,22,1,2,3,4,13,14,23,24,17,18,25,26,5,6,7,8,9,10,11,12,15,16,32,33,34,35,36,37,38,39,40,41/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(40,41)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3s5;d4s6;s1;s2;s3d9;s4d10;;;s5;s6;;;d17;d18;s17;s18;s17;s18;s13s21;s14s22;;;;s29;s29;s7d13;s8d14;s15s23s25;s16s24s26;d15;d16;s9s27;s10s28;s11s30;s12s31;s1;s2;s3;s4;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;/rC:;7,1.732,0;1,-1.7321,0;6,3.4641,0;-.5,-.866,0;7.5,2.5981,0;0,-1.7321,0;7,3.4641,0;1,0,0;6,1.732,0;1.5,-.866,0;5.5,2.5981,0;-1.3209,-2.9577,0;8.3209,4.6897,0;-1.4888,-.717,0;8.4888,2.449,0;-3.7191,-2.0108,0;10.7191,3.7428,0;-4.7163,-2.0855,0;11.7163,3.8175,0;-3.0725,-2.7736,0;10.0725,4.5056,0;-3.1934,-1.1601,0;10.1934,2.8921,0;-2.1472,-2.3944,0;9.1472,4.1264,0;1,1.7321,0;6,0,0;3.5,.866,0;3,0,0;4,1.732,0;-.3653,-2.6629,0;7.3653,4.395,0;-2.2219,-1.3972,0;9.2219,3.1292,0;-1.7836,.2386,0;8.7836,1.4935,0;1.5,.866,0;5.5,.866,0;2.5,-.866,0;4.5,2.5981,0;-.25,.433,0;7.25,1.299,0;1.25,-2.1651,0;5.75,3.8971,0;-1.3954,-3.4521,0;8.3954,5.1841,0;-4.9979,-1.6724,0;-4.9332,-2.536,0;11.9332,4.268,0;11.9979,3.4044,0;-2.8355,-3.2139,0;-3.4856,-3.0552,0;9.8355,4.9459,0;10.4856,4.7873,0;-3.6439,-.9431,0;-3.0247,-.6894,0;10.6439,2.6752,0;10.0247,2.4214,0;-1.7141,-2.1444,0;8.7141,3.8764,0;1.433,1.9821,0;.75,2.1651,0;.567,1.4821,0;6.433,.25,0;5.567,-.25,0;6.25,-.433,0;3.067,1.116,0;3.933,.616,0;3.433,-.25,0;2.567,.25,0;3.567,1.982,0;4.433,1.482,0;

Duplicates DB11965

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11965.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11965.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11965.sdf

Formula	C₃₁H₃₂N₄O₆
MW	556.62
InChIKey	RWZVMMQNDHPRQD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	10
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.21
logP	3.2719
PSA	102.26
MR	169.678
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.82695
PM7_Total_Energy_ev	-6752.96456
PM7_Electronic_Energy_ev	-75560.90276
PM7_Dipole_Debye	1.59003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	453.3
PM7_COSMO_Volue_cubic_ang	671.03
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	8.012
PM7_Global_Hardness_ev	4.006
PM7_Global_Softness_ev	0.24962556165751373
PM7_Chemical_Potential_ev	-4.765
PM7_Electronigativity_ev	4.765
PM7_Back_Donation_Energy_ev	-1.0015
PM7_Electrophilicity_ev	2.833902271592611
OPENEYE_Name	(6~{a}~{S})-3-[3-[[(6~{a}~{S})-2-methoxy-8-methylene-11-oxo-7,9-dihydro-6~{a}~{H}-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-methylene-7,9-dihydro-6~{a}~{H}-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILES	c1c2c(cc(c1OC)OCCCOc3cc4c(cc3OC)C(=O)N5CC(=C)CC5C=N4)N=CC6CC(=C)CN6C2=O
Canonical_SMILES	COc1cc2c(cc1OCCCOc1cc3N=C[C@H]4N(C(=O)c3cc1OC)CC(=C)C4)N=C[C@H]1N(C2=O)CC(=C)C1
InChI	1/C31H32N4O6/c1-18-8-20-14-32-24-12-28(26(38-3)10-22(24)30(36)34(20)16-18)40-6-5-7-41-29-13-25-23(11-27(29)39-4)31(37)35-17-19(2)9-21(35)15-33-25/h10-15,20-21H,1-2,5-9,16-17H2,3-4H3
InChI_3D	1S/C31H32N4O6/c1-18-8-20-14-32-24-12-28(26(38-3)10-22(24)30(36)34(20)16-18)40-6-5-7-41-29-13-25-23(11-27(29)39-4)31(37)35-17-19(2)9-21(35)15-33-25/h10-15,20-21H,1-2,5-9,16-17H2,3-4H3/t20-,21-/m0/s1
AuxInfo	1/0/N:19,20,27,28,29,30,31,21,22,1,2,3,4,13,14,23,24,17,18,25,26,5,6,7,8,9,10,11,12,15,16,32,33,34,35,36,37,38,39,40,41/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(40,41)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3s5;d4s6;s1;s2;s3d9;s4d10;;;s5;s6;;;d17;d18;s17;s18;s17;s18;s13s21;s14s22;;;;s29;s29;s7d13;s8d14;s15s23s25;s16s24s26;d15;d16;s9s27;s10s28;s11s30;s12s31;s1;s2;s3;s4;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;/rC:;7,1.732,0;1,-1.7321,0;6,3.4641,0;-.5,-.866,0;7.5,2.5981,0;0,-1.7321,0;7,3.4641,0;1,0,0;6,1.732,0;1.5,-.866,0;5.5,2.5981,0;-1.3209,-2.9577,0;8.3209,4.6897,0;-1.4888,-.717,0;8.4888,2.449,0;-3.7191,-2.0108,0;10.7191,3.7428,0;-4.7163,-2.0855,0;11.7163,3.8175,0;-3.0725,-2.7736,0;10.0725,4.5056,0;-3.1934,-1.1601,0;10.1934,2.8921,0;-2.1472,-2.3944,0;9.1472,4.1264,0;1,1.7321,0;6,0,0;3.5,.866,0;3,0,0;4,1.732,0;-.3653,-2.6629,0;7.3653,4.395,0;-2.2219,-1.3972,0;9.2219,3.1292,0;-1.7836,.2386,0;8.7836,1.4935,0;1.5,.866,0;5.5,.866,0;2.5,-.866,0;4.5,2.5981,0;-.25,.433,0;7.25,1.299,0;1.25,-2.1651,0;5.75,3.8971,0;-1.3954,-3.4521,0;8.3954,5.1841,0;-4.9979,-1.6724,0;-4.9332,-2.536,0;11.9332,4.268,0;11.9979,3.4044,0;-2.8355,-3.2139,0;-3.4856,-3.0552,0;9.8355,4.9459,0;10.4856,4.7873,0;-3.6439,-.9431,0;-3.0247,-.6894,0;10.6439,2.6752,0;10.0247,2.4214,0;-1.7141,-2.1444,0;8.7141,3.8764,0;1.433,1.9821,0;.75,2.1651,0;.567,1.4821,0;6.433,.25,0;5.567,-.25,0;6.25,-.433,0;3.067,1.116,0;3.933,.616,0;3.433,-.25,0;2.567,.25,0;3.567,1.982,0;4.433,1.482,0;
Duplicates	DB11965
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11965.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11965.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11965.sdf