CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16009_p0 (12724)

Formula C₂₃H₂₉N₇O₃

MW 451.53

InChIKey PWPNYABQEOGNNC-HRNBZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 3.349

PSA 129.47

MR 128.983

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.65707

PM7_Total_Energy_ev -5405.45428

PM7_Electronic_Energy_ev -49448.05407

PM7_Dipole_Debye 2.43682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev -0.457

PM7_COSMO_Area_square_ang 459.94

PM7_COSMO_Volue_cubic_ang 539.83

PM7_Electron_Affinity_ev 0.457

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 8.109

PM7_Global_Hardness_ev 4.0545

PM7_Global_Softness_ev 0.24663953631767171

PM7_Chemical_Potential_ev -4.5115

PM7_Electronigativity_ev 4.5115

PM7_Back_Donation_Energy_ev -1.013625

PM7_Electrophilicity_ev 2.510005210260205

OPENEYE_Name [3-[[4-(aminomethyl)-1-(5-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] ~{N},~{N}-dimethylcarbamate

SMILES c1cc(cc(c1)OC(=O)N(C)C)NC(=O)C2(CCN(CC2)c3c4c(c[nH]c4ncn3)C)CN

Canonical_SMILES NCC1(CCN(CC1)c1ncnc2c1c(C)c[nH]2)C(=O)Nc1cccc(c1)OC(=O)N(C)C

InChI 1/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)/f/h25,28H

InChI_3D 1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)

AuxInfo 1/1/N:20,21,22,1,2,3,15,16,17,18,4,5,23,6,8,9,10,7,11,12,13,14,19,28,26,24,25,29,30,27,31,32,33/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d5s7;s2d4;d3s4;d7;s7;;;;;s15;s16;s13s15s16;s8;;;s19;d6s11;s6d12;s5s11;s12s17s18;s23;s9s13;s14s21s22;d13;d14;s10s14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s28;s28;s29;/rC:-3.0641,8.1394,0;-2.4254,7.3699,0;-4.0545,7.9672,0;-3.7573,6.2578,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;;-2.767,6.43,0;-4.4061,7.0256,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.4678,4.724,0;-6.0322,7.6219,0;-.9583,3.4598,0;-2.6933,3.4598,0;-.9583,2.4546,0;-2.6933,2.4546,0;-1.8258,3.9573,0;.309,.951,0;-7.6584,8.2182,0;-7.3618,6.5118,0;-.7022,5.299,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.9469,0;-.0602,6.0656,0;-2.1249,5.6633,0;-7.0175,7.4506,0;-3.4528,4.5513,0;-5.6879,8.5608,0;-5.3913,6.8543,0;-2.8913,8.6085,0;-1.9328,7.4555,0;-4.3738,8.3519,0;-3.9281,5.7879,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.7882,3.93,0;-.4658,3.3735,0;-3.1858,3.3735,0;-2.8634,3.93,0;-.4661,2.5424,0;-.7854,1.9854,0;-2.8662,1.9854,0;-3.1855,2.5424,0;-.1665,1.1056,0;.7846,.7965,0;.4636,1.4266,0;-7.2746,8.5387,0;-8.0422,7.8978,0;-7.9789,8.602,0;-7.8312,6.6839,0;-6.8923,6.3396,0;-7.5339,6.0423,0;-1.0856,5.62,0;-.3189,4.9779,0;.1545,-2.1049,0;-.2316,6.5353,0;.4323,5.9793,0;-1.6324,5.7497,0;

Duplicates DB16009_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16009_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16009_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16009_p0.sdf

Formula	C₂₃H₂₉N₇O₃
MW	451.53
InChIKey	PWPNYABQEOGNNC-HRNBZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	3.349
PSA	129.47
MR	128.983
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.65707
PM7_Total_Energy_ev	-5405.45428
PM7_Electronic_Energy_ev	-49448.05407
PM7_Dipole_Debye	2.43682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	-0.457
PM7_COSMO_Area_square_ang	459.94
PM7_COSMO_Volue_cubic_ang	539.83
PM7_Electron_Affinity_ev	0.457
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	8.109
PM7_Global_Hardness_ev	4.0545
PM7_Global_Softness_ev	0.24663953631767171
PM7_Chemical_Potential_ev	-4.5115
PM7_Electronigativity_ev	4.5115
PM7_Back_Donation_Energy_ev	-1.013625
PM7_Electrophilicity_ev	2.510005210260205
OPENEYE_Name	[3-[[4-(aminomethyl)-1-(5-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] ~{N},~{N}-dimethylcarbamate
SMILES	c1cc(cc(c1)OC(=O)N(C)C)NC(=O)C2(CCN(CC2)c3c4c(c[nH]c4ncn3)C)CN
Canonical_SMILES	NCC1(CCN(CC1)c1ncnc2c1c(C)c[nH]2)C(=O)Nc1cccc(c1)OC(=O)N(C)C
InChI	1/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)/f/h25,28H
InChI_3D	1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)
AuxInfo	1/1/N:20,21,22,1,2,3,15,16,17,18,4,5,23,6,8,9,10,7,11,12,13,14,19,28,26,24,25,29,30,27,31,32,33/E:(2,3)(7,8)(9,10)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d5s7;s2d4;d3s4;d7;s7;;;;;s15;s16;s13s15s16;s8;;;s19;d6s11;s6d12;s5s11;s12s17s18;s23;s9s13;s14s21s22;d13;d14;s10s14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s28;s28;s29;/rC:-3.0641,8.1394,0;-2.4254,7.3699,0;-4.0545,7.9672,0;-3.7573,6.2578,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;;-2.767,6.43,0;-4.4061,7.0256,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.4678,4.724,0;-6.0322,7.6219,0;-.9583,3.4598,0;-2.6933,3.4598,0;-.9583,2.4546,0;-2.6933,2.4546,0;-1.8258,3.9573,0;.309,.951,0;-7.6584,8.2182,0;-7.3618,6.5118,0;-.7022,5.299,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.9469,0;-.0602,6.0656,0;-2.1249,5.6633,0;-7.0175,7.4506,0;-3.4528,4.5513,0;-5.6879,8.5608,0;-5.3913,6.8543,0;-2.8913,8.6085,0;-1.9328,7.4555,0;-4.3738,8.3519,0;-3.9281,5.7879,0;1.092,-.8146,0;-3.1265,-1.5674,0;-.7882,3.93,0;-.4658,3.3735,0;-3.1858,3.3735,0;-2.8634,3.93,0;-.4661,2.5424,0;-.7854,1.9854,0;-2.8662,1.9854,0;-3.1855,2.5424,0;-.1665,1.1056,0;.7846,.7965,0;.4636,1.4266,0;-7.2746,8.5387,0;-8.0422,7.8978,0;-7.9789,8.602,0;-7.8312,6.6839,0;-6.8923,6.3396,0;-7.5339,6.0423,0;-1.0856,5.62,0;-.3189,4.9779,0;.1545,-2.1049,0;-.2316,6.5353,0;.4323,5.9793,0;-1.6324,5.7497,0;
Duplicates	DB16009_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16009_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16009_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16009_p0.sdf