CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07025_p0 (6369)

Formula C₂₄H₂₆N₄O

MW 386.5

InChIKey KBIHHEGEALBUMT-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 4.4853

PSA 77.91

MR 123.074

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.76337

PM7_Total_Energy_ev -4338.31505

PM7_Electronic_Energy_ev -36163.92168

PM7_Dipole_Debye 6.87975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.237

PM7_LUMO_Energy_ev -1.148

PM7_COSMO_Area_square_ang 413.78

PM7_COSMO_Volue_cubic_ang 468.08

PM7_Electron_Affinity_ev 1.148

PM7_Ionization_Energy_ev 8.237

PM7_Energy_Gap_ev 7.089

PM7_Global_Hardness_ev 3.5445

PM7_Global_Softness_ev 0.2821272393849626

PM7_Chemical_Potential_ev -4.6925

PM7_Electronigativity_ev 4.6925

PM7_Back_Donation_Energy_ev -0.886125

PM7_Electrophilicity_ev 3.1061583086472

OPENEYE_Name 3-[5-[[4-(aminomethyl)-1-piperidyl]methyl]-1~{H}-indol-2-yl]-1~{H}-quinolin-2-one

SMILES c1ccc2c(c1)cc(c(=O)[nH]2)c3cc4cc(ccc4[nH]3)CN5CCC(CC5)CN

Canonical_SMILES NCC1CCN(CC1)Cc1ccc2c(c1)cc([nH]2)c1cc2ccccc2[nH]c1=O

InChI 1/C24H26N4O/c25-14-16-7-9-28(10-8-16)15-17-5-6-22-19(11-17)13-23(26-22)20-12-18-3-1-2-4-21(18)27-24(20)29/h1-6,11-13,16,26H,7-10,14-15,25H2,(H,27,29)/f/h27H

InChI_3D 1S/C24H26N4O/c25-14-16-7-9-28(10-8-16)15-17-5-6-22-19(11-17)13-23(26-22)20-12-18-3-1-2-4-21(18)27-24(20)29/h1-6,11-13,16,26H,7-10,14-15,25H2,(H,27,29)

AuxInfo 1/1/N:1,2,3,6,4,5,18,19,20,21,7,15,8,24,23,22,11,10,9,16,13,12,14,17,28,25,26,27,29/E:(7,8)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;s7s8;d3;s4d7;s5d9;d6s10;d8;s10;s14d15;s16;;;s18;s19;s18s19;s11;s22;s12s14;s13s17;s20s21s23;s24;d17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s26;s28;s28;/rC:;0,1.0089,0;.8707,-.4993,0;6.9257,-2.6058,0;5.92,-2.606,0;.8707,1.5185,0;6.9356,-.8696,0;5.2661,-.1077,0;5.9357,-.86,0;1.7371,0,0;7.4335,-1.7376,0;5.4272,-1.7293,0;1.7414,1.0089,0;4.3437,-.5122,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;10.9427,-2.6199,0;10.9501,-.8849,0;9.9376,-2.6157,0;9.9449,-.8807,0;11.4439,-1.7545,0;8.4335,-1.7418,0;12.7903,-.6366,0;4.4434,-1.5142,0;2.6125,1.5125,0;9.4335,-1.746,0;13.5597,.0022,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;7.1745,-3.0395,0;5.6675,-3.0376,0;.8707,2.0185,0;7.1883,-.4382,0;5.3729,.3807,0;2.6011,-1.0053,0;11.4122,-2.792,0;10.8543,-3.112,0;10.8658,-.3921,0;11.421,-.7168,0;10.0233,-3.1083,0;9.4677,-2.7866,0;9.4764,-.7059,0;10.0348,-.3888,0;11.8259,-2.0772,0;8.4356,-1.2418,0;8.4314,-2.2418,0;12.4709,-.252,0;13.1097,-1.0213,0;4.07,-1.8467,0;2.614,2.0125,0;13.4754,.495,0;14.0286,-.1713,0;

Duplicates DB07025_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07025_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07025_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07025_p0.sdf

Formula	C₂₄H₂₆N₄O
MW	386.5
InChIKey	KBIHHEGEALBUMT-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	4.4853
PSA	77.91
MR	123.074
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.76337
PM7_Total_Energy_ev	-4338.31505
PM7_Electronic_Energy_ev	-36163.92168
PM7_Dipole_Debye	6.87975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.237
PM7_LUMO_Energy_ev	-1.148
PM7_COSMO_Area_square_ang	413.78
PM7_COSMO_Volue_cubic_ang	468.08
PM7_Electron_Affinity_ev	1.148
PM7_Ionization_Energy_ev	8.237
PM7_Energy_Gap_ev	7.089
PM7_Global_Hardness_ev	3.5445
PM7_Global_Softness_ev	0.2821272393849626
PM7_Chemical_Potential_ev	-4.6925
PM7_Electronigativity_ev	4.6925
PM7_Back_Donation_Energy_ev	-0.886125
PM7_Electrophilicity_ev	3.1061583086472
OPENEYE_Name	3-[5-[[4-(aminomethyl)-1-piperidyl]methyl]-1~{H}-indol-2-yl]-1~{H}-quinolin-2-one
SMILES	c1ccc2c(c1)cc(c(=O)[nH]2)c3cc4cc(ccc4[nH]3)CN5CCC(CC5)CN
Canonical_SMILES	NCC1CCN(CC1)Cc1ccc2c(c1)cc([nH]2)c1cc2ccccc2[nH]c1=O
InChI	1/C24H26N4O/c25-14-16-7-9-28(10-8-16)15-17-5-6-22-19(11-17)13-23(26-22)20-12-18-3-1-2-4-21(18)27-24(20)29/h1-6,11-13,16,26H,7-10,14-15,25H2,(H,27,29)/f/h27H
InChI_3D	1S/C24H26N4O/c25-14-16-7-9-28(10-8-16)15-17-5-6-22-19(11-17)13-23(26-22)20-12-18-3-1-2-4-21(18)27-24(20)29/h1-6,11-13,16,26H,7-10,14-15,25H2,(H,27,29)
AuxInfo	1/1/N:1,2,3,6,4,5,18,19,20,21,7,15,8,24,23,22,11,10,9,16,13,12,14,17,28,25,26,27,29/E:(7,8)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;s7s8;d3;s4d7;s5d9;d6s10;d8;s10;s14d15;s16;;;s18;s19;s18s19;s11;s22;s12s14;s13s17;s20s21s23;s24;d17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s26;s28;s28;/rC:;0,1.0089,0;.8707,-.4993,0;6.9257,-2.6058,0;5.92,-2.606,0;.8707,1.5185,0;6.9356,-.8696,0;5.2661,-.1077,0;5.9357,-.86,0;1.7371,0,0;7.4335,-1.7376,0;5.4272,-1.7293,0;1.7414,1.0089,0;4.3437,-.5122,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;10.9427,-2.6199,0;10.9501,-.8849,0;9.9376,-2.6157,0;9.9449,-.8807,0;11.4439,-1.7545,0;8.4335,-1.7418,0;12.7903,-.6366,0;4.4434,-1.5142,0;2.6125,1.5125,0;9.4335,-1.746,0;13.5597,.0022,0;4.3535,1.4968,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;7.1745,-3.0395,0;5.6675,-3.0376,0;.8707,2.0185,0;7.1883,-.4382,0;5.3729,.3807,0;2.6011,-1.0053,0;11.4122,-2.792,0;10.8543,-3.112,0;10.8658,-.3921,0;11.421,-.7168,0;10.0233,-3.1083,0;9.4677,-2.7866,0;9.4764,-.7059,0;10.0348,-.3888,0;11.8259,-2.0772,0;8.4356,-1.2418,0;8.4314,-2.2418,0;12.4709,-.252,0;13.1097,-1.0213,0;4.07,-1.8467,0;2.614,2.0125,0;13.4754,.495,0;14.0286,-.1713,0;
Duplicates	DB07025_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07025_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07025_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07025_p0.sdf